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
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
-1
-2
1.34
6.63
10.6
0.508
2.4522
1.83
1.87
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
-1
-2
1.34
6.63
10.6
0.508
2.5548
1.906567
1.96
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
-1
-2
1.34
6.63
10.6
0.508
2.2812
1.702388
1.72
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
-1
-2
1.34
6.63
10.6
0.508
2.3838
1.778955
1.81
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
-1
-2
1.34
6.63
10.6
0.508
2.4978
1.86403
1.91
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
-1
-2
1.34
6.63
10.6
0.508
2.5206
1.881045
1.93
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
-1
-2
1.34
6.63
10.6
0.508
2.3154
1.72791
1.75
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
-1
-2
1.34
6.63
10.6
0.508
2.6232
1.957612
2.02
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
-1
-2
1.34
6.63
10.6
0.508
2.1444
1.600299
1.6
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
-1
-2
1.34
6.63
10.6
0.508
2.3268
1.736418
1.76
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
-1
-2
1.34
6.63
10.6
0.508
2.6688
1.991642
2.06
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
-1
-2
1.34
6.63
10.6
0.508
2.2812
1.702388
1.72
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
-1
-2
1.34
6.63
10.6
0.508
2.6118
1.949104
2.01
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
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
-1
-2
1.34
6.63
10.6
0.508
2.6118
1.949104
2.01
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
-1
-2
1.34
6.63
10.6
0.508
2.6346
1.966119
2.03
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
-1
-2
1.34
6.63
10.6
0.508
2.1786
1.625821
1.63
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
-1
-2
1.34
6.63
10.6
0.508
2.4408
1.821493
1.86
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
-1
-2
1.34
6.63
10.6
0.508
2.5548
1.906567
1.96
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
-1
-2
1.34
6.63
10.6
0.508
2.6346
1.966119
2.03
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
-1
-2
1.34
6.63
10.6
0.508
2.5434
1.89806
1.95
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
-1
-2
1.34
6.63
10.6
0.508
2.475
1.847015
1.89
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
-1
-2
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
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
-1
-2
1.34
6.63
10.6
0.508
2.4636
1.838507
1.88
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
-1
-2
1.34
6.63
10.6
0.508
2.6232
1.957612
2.02
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
-1
-2
1.34
6.63
10.6
0.508
2.6232
1.957612
2.02
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
-1
-2
1.34
6.63
10.6
0.508
2.5776
1.923582
1.98
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
-1
-2
1.34
6.63
10.6
0.508
2.589
1.93209
1.99
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
-1
-2
1.34
6.63
10.6
0.508
2.3838
1.778955
1.81
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
-1
-2
1.34
6.63
10.6
0.508
2.2812
1.702388
1.72
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
-1
-2
1.34
6.63
10.6
0.508
2.646
1.974627
2.04
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
-1
-2
1.34
6.63
10.6
0.508
2.3952
1.787463
1.82
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
-1
-2
1.34
6.63
10.6
0.508
2.589
1.93209
1.99
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
-1
-2
1.34
6.63
10.6
0.508
2.3952
1.787463
1.82
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
-1
-2
1.34
6.63
10.6
0.508
2.4408
1.821493
1.86
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
-1
-2
1.34
6.63
10.6
0.508
2.6574
1.983134
2.05
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
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
-1
-2
1.34
6.63
10.6
0.508
2.6118
1.949104
2.01
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
-1
-2
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
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
-1
-2
1.34
6.63
10.6
0.508
2.6916
2.008657
2.08
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
-1
-2
1.34
6.63
10.6
0.508
2.6118
1.949104
2.01
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
-1
-2
1.34
6.63
10.6
0.508
2.6346
1.966119
2.03
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
-1
-2
1.34
6.63
10.6
0.508
2.4294
1.812985
1.85
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
-1
-2
1.34
6.63
10.6
0.508
2.5776
1.923582
1.98
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
-1
-2
1.34
6.63
10.6
0.508
2.5776
1.923582
1.98
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
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
-1
-2
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
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
-1
-2
1.34
6.63
10.6
0.508
2.5548
1.906567
1.96
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
-1
-2
1.34
6.63
10.6
0.508
2.7372
2.042687
2.12
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
-1
-2
1.34
6.63
10.6
0.508
2.7144
2.025672
2.1
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
-1
-2
1.34
6.63
10.6
0.508
2.6916
2.008657
2.08
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
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
-1
-2
1.34
6.63
10.6
0.508
2.6004
1.940597
2
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
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
-1
-2
1.34
6.63
10.6
0.508
2.5206
1.881045
1.93
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
-1
-2
1.34
6.63
10.6
0.508
2.7486
2.051194
2.13
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
-1
-2
1.34
6.63
10.6
0.508
2.6004
1.940597
2
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
-1
-2
1.34
6.63
10.6
0.508
2.7714
2.068209
2.15
null
CdTe
Cd
Te
Cr
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
null
CdTe
Cd
Te
Sb
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
-1
-2
1.34
6.63
10.6
0.508
2.589
1.93209
1.99
null
CdTe
Cd
Te
Na
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
-1
-2
1.34
6.63
10.6
0.508
2.7714
2.068209
2.15
null
CdTe
Cd
Te
Sb
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.34
6.63
10.6
0.508
2.7144
2.025672
2.1
null
CdTe
Cd
Te
Na
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
-1
-2
1.34
6.63
10.6
0.508
2.76
2.059701
2.14
null
CdTe
Cd
Te
Sr
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
-1
-2
1.34
6.63
10.6
0.508
2.5548
1.906567
1.96
null
CdTe
Cd
Te
Ta
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
-1
-2
1.34
6.63
10.6
0.508
2.5662
1.915075
1.97
null
CdTe
Cd
Te
La
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.34
6.63
10.6
0.508
2.8626
2.136269
2.23
null
CdTe
Cd
Te
Ga
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
-1
-2
1.34
6.63
10.6
0.508
2.8626
2.136269
2.23
null
CdTe
Cd
Te
Ag
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
-1
-2
1.34
6.63
10.6
0.508
2.76
2.059701
2.14
null
CdTe
Cd
Te
V
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
-1
-2
1.34
6.63
10.6
0.508
3.2274
2.408507
2.55
null
CdTe
Cd
Te
Y
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.34
6.63
10.6
0.508
2.8056
2.093731
2.18
null
CdTe
Cd
Te
Ti
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
null
CdTe
Cd
Te
Al
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
-1
-2
1.34
6.63
10.6
0.508
2.8398
2.119254
2.21
null
CdTe
Cd
Te
Ge
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
-1
-2
1.34
6.63
10.6
0.508
2.4636
1.838507
1.88
null
CdTe
Cd
Te
Mn
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
-1
-2
1.34
6.63
10.6
0.508
2.6916
2.008657
2.08
null
CdTe
Cd
Te
Re
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
-1
-2
1.34
6.63
10.6
0.508
2.3154
1.72791
1.75
null
CdTe
Cd
Te
Al
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
-1
-2
1.34
6.63
10.6
0.508
2.7372
2.042687
2.12
null
CdTe
Cd
Te
Ga
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
null
CdTe
Cd
Te
Zr
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
-1
-2
1.34
6.63
10.6
0.508
2.7372
2.042687
2.12
null
CdTe
Cd
Te
Bi
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
null
CdTe
Cd
Te
Hf
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
-1
-2
1.34
6.63
10.6
0.508
2.7372
2.042687
2.12
null
CdTe
Cd
Te
Mg
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
-1
-2
1.34
6.63
10.6
0.508
2.8056
2.093731
2.18
null
CdTe
Cd
Te
Ti
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
-1
-2
1.34
6.63
10.6
0.508
2.7942
2.085224
2.17
null
CdTe
Cd
Te
Ti
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
-1
-2
1.34
6.63
10.6
0.508
2.7486
2.051194
2.13
null
CdTe
Cd
Te
In
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
-1
-2
1.34
6.63
10.6
0.508
2.9196
2.178806
2.28
null
CdTe
Cd
Te
Hf
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
-1
-2
1.34
6.63
10.6
0.508
2.76
2.059701
2.14
null
CdTe
Cd
Te
Zr
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
-1
-2
1.34
6.63
10.6
0.508
2.6688
1.991642
2.06
null
CdTe
Cd
Te
Si
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
-1
-2
1.34
6.63
10.6
0.508
2.7942
2.085224
2.17
null
CdTe
Cd
Te
K
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
-1
-2
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
null
CdTe
Cd
Te
K
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
-1
-2
1.34
6.63
10.6
0.508
2.8512
2.127761
2.22
null
CdTe
Cd
Te
In
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
-1
-2
1.34
6.63
10.6
0.508
2.7486
2.051194
2.13
null
CdTe
Cd
Te
Rb
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
-1
-2
1.34
6.63
10.6
0.508
2.8398
2.119254
2.21
null
CdTe
Cd
Te
Ge
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
-1
-2
1.34
6.63
10.6
0.508
2.7942
2.085224
2.17
null
CdTe
Cd
Te
Tl
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
-1
-2
1.34
6.63
10.6
0.508
2.76
2.059701
2.14
null
CdTe
Cd
Te
Ta
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
-1
-2
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
null
CdTe
Cd
Te
Tl
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
-1
-2
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
null
CdTe
Cd
Te
Pb
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
null
CdTe
Cd
Te
Tl
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
-1
-2
1.34
6.63
10.6
0.508
2.8284
2.110746
2.2
null
CdTe
Cd
Te
In
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
-1
-2
1.34
6.63
10.6
0.508
2.7942
2.085224
2.17
null
CdTe
Cd
Te
Ta
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
-1
-2
1.34
6.63
10.6
0.508
2.8854
2.153284
2.25
null
CdTe
Cd
Te
Rb
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
-1
-2
1.34
6.63
10.6
0.508
2.8854
2.153284
2.25
null