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
Ir
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.3066
-0.228806
-0.55
null
CdTe
Cd
Te
Zn
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
null
CdTe
Cd
Te
F
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.318
-0.237313
-0.56
null
CdTe
Cd
Te
Os
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
null
CdTe
Cd
Te
Cu
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
null
CdTe
Cd
Te
F
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
2
1
1.34
6.63
10.6
0.508
-0.2838
-0.211791
-0.53
null
CdTe
Cd
Te
Ni
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
null
CdTe
Cd
Te
Mg
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2838
-0.211791
-0.53
null
CdTe
Cd
Te
F
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
2
1
1.34
6.63
10.6
0.508
-0.261
-0.194776
-0.51
null
CdTe
Cd
Te
Mn
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.318
-0.237313
-0.56
null
CdTe
Cd
Te
Cd
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2724
-0.203284
-0.52
null
CdTe
Cd
Te
Te
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2724
-0.203284
-0.52
null
CdTe
Cd
Te
O
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
2
1
1.34
6.63
10.6
0.508
-0.261
-0.194776
-0.51
null
CdTe
Cd
Te
Cl
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
2
1
1.34
6.63
10.6
0.508
-0.2154
-0.160746
-0.47
null
CdTe
Cd
Te
Hg
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.261
-0.194776
-0.51
null
CdTe
Cd
Te
Na
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2268
-0.169254
-0.48
null
CdTe
Cd
Te
N
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
2
1
1.34
6.63
10.6
0.508
-0.2496
-0.186269
-0.5
null
CdTe
Cd
Te
N
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
2
1
1.34
6.63
10.6
0.508
0.6282
0.468806
0.27
null
CdTe
Cd
Te
Sb
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.1926
-0.143731
-0.45
null
CdTe
Cd
Te
Au
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2154
-0.160746
-0.47
null
CdTe
Cd
Te
Ca
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.204
-0.152239
-0.46
null
CdTe
Cd
Te
Br
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
2
1
1.34
6.63
10.6
0.508
-0.1242
-0.092687
-0.39
null
CdTe
Cd
Te
Sr
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.147
-0.109701
-0.41
null
CdTe
Cd
Te
K
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.0012
0.000896
-0.28
null
CdTe
Cd
Te
Br
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
2
1
1.34
6.63
10.6
0.508
-0.1014
-0.075672
-0.37
null
CdTe
Cd
Te
Ni
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.261
-0.194776
-0.51
null
CdTe
Cd
Te
Pd
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.204
-0.152239
-0.46
null
CdTe
Cd
Te
Cl
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
2
1
1.34
6.63
10.6
0.508
-0.09
-0.067164
-0.36
null
CdTe
Cd
Te
Bi
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.1128
-0.084179
-0.38
null
CdTe
Cd
Te
Ba
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.0558
-0.041642
-0.33
null
CdTe
Cd
Te
Ge
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.1812
-0.135224
-0.44
null
CdTe
Cd
Te
O
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
null
CdTe
Cd
Te
Cl
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.1584
-0.118209
-0.42
null
CdTe
Cd
Te
Cl
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
2
1
1.34
6.63
10.6
0.508
-0.1014
-0.075672
-0.37
null
CdTe
Cd
Te
Rb
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.024
0.01791
-0.26
null
CdTe
Cd
Te
Rh
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.0444
-0.033134
-0.32
null
CdTe
Cd
Te
Pd
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
2
1
1.34
6.63
10.6
0.508
-0.0672
-0.050149
-0.34
null
CdTe
Cd
Te
S
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
2
1
1.34
6.63
10.6
0.508
-0.147
-0.109701
-0.41
null
CdTe
Cd
Te
Br
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
2
1
1.34
6.63
10.6
0.508
-0.0672
-0.050149
-0.34
null
CdTe
Cd
Te
Pt
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.1242
-0.092687
-0.39
null
CdTe
Cd
Te
Pd
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
2
1
1.34
6.63
10.6
0.508
-0.0786
-0.058657
-0.35
null
CdTe
Cd
Te
C
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
2
1
1.34
6.63
10.6
0.508
-0.033
-0.024627
-0.31
null
CdTe
Cd
Te
Cs
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.0582
0.043433
-0.23
null
CdTe
Cd
Te
O
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
2
1
1.34
6.63
10.6
0.508
-0.1812
-0.135224
-0.44
null
CdTe
Cd
Te
Fe
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.1812
-0.135224
-0.44
null
CdTe
Cd
Te
Cr
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.09
-0.067164
-0.36
null
CdTe
Cd
Te
Pt
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
2
1
1.34
6.63
10.6
0.508
0.0696
0.05194
-0.22
null
CdTe
Cd
Te
I
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
2
1
1.34
6.63
10.6
0.508
0.081
0.060448
-0.21
null
CdTe
Cd
Te
Tc
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.09
-0.067164
-0.36
null
CdTe
Cd
Te
Pb
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.0672
-0.050149
-0.34
null
CdTe
Cd
Te
Pt
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
2
1
1.34
6.63
10.6
0.508
0.0126
0.009403
-0.27
null
CdTe
Cd
Te
Sn
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.0216
-0.016119
-0.3
null
CdTe
Cd
Te
Ir
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.081
0.060448
-0.21
null
CdTe
Cd
Te
Al
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.2634
0.196567
-0.05
null
CdTe
Cd
Te
Fe
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
null
CdTe
Cd
Te
Ge
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.1722
0.128507
-0.13
null
CdTe
Cd
Te
Be
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.5142
0.383731
0.17
null
CdTe
Cd
Te
Se
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
2
1
1.34
6.63
10.6
0.508
-0.0216
-0.016119
-0.3
null
CdTe
Cd
Te
Ga
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.366
0.273134
0.04
null
CdTe
Cd
Te
V
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.138
0.102985
-0.16
null
CdTe
Cd
Te
Hg
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
2
1
1.34
6.63
10.6
0.508
0.1494
0.111493
-0.15
null
CdTe
Cd
Te
P
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
2
1
1.34
6.63
10.6
0.508
0.366
0.273134
0.04
null
CdTe
Cd
Te
Nb
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.0354
0.026418
-0.25
null
CdTe
Cd
Te
Ru
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.2406
0.179552
-0.07
null
CdTe
Cd
Te
Pb
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.1266
0.094478
-0.17
null
CdTe
Cd
Te
Co
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.2724
-0.203284
-0.52
null
CdTe
Cd
Te
Ta
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.0558
-0.041642
-0.33
null
CdTe
Cd
Te
Ni
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
2
1
1.34
6.63
10.6
0.508
0.0924
0.068955
-0.2
null
CdTe
Cd
Te
S
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
2
1
1.34
6.63
10.6
0.508
0.0012
0.000896
-0.28
null
CdTe
Cd
Te
Ru
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
2
1
1.34
6.63
10.6
0.508
0.1152
0.08597
-0.18
null
CdTe
Cd
Te
S
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-1.458
-1.08806
-1.56
null
CdTe
Cd
Te
I
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
2
1
1.34
6.63
10.6
0.508
0.3318
0.247612
0.01
null
CdTe
Cd
Te
Rh
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
2
1
1.34
6.63
10.6
0.508
0.1038
0.077463
-0.19
null
CdTe
Cd
Te
Re
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.7878
0.58791
0.41
null
CdTe
Cd
Te
Sn
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.3546
0.264627
0.03
null
CdTe
Cd
Te
Sc
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.2976
0.22209
-0.02
null
CdTe
Cd
Te
Os
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.4344
0.324179
0.1
null
CdTe
Cd
Te
Se
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
2
1
1.34
6.63
10.6
0.508
0.1836
0.137015
-0.12
null
CdTe
Cd
Te
As
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
2
1
1.34
6.63
10.6
0.508
0.6624
0.494328
0.3
null
CdTe
Cd
Te
Rh
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
2
1
1.34
6.63
10.6
0.508
0.3774
0.281642
0.05
null
CdTe
Cd
Te
Si
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.651
0.485821
0.29
null
CdTe
Cd
Te
Mn
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.4116
0.307164
0.08
null
CdTe
Cd
Te
Ir
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
2
1
1.34
6.63
10.6
0.508
0.2976
0.22209
-0.02
null
CdTe
Cd
Te
Hg
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
2
1
1.34
6.63
10.6
0.508
0.6624
0.494328
0.3
null
CdTe
Cd
Te
N
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.4206
-0.313881
-0.65
null
CdTe
Cd
Te
Se
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
2
1
1.34
6.63
10.6
0.508
0.765
0.570896
0.39
null
CdTe
Cd
Te
Ti
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.4458
0.332687
0.11
null
CdTe
Cd
Te
Br
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.6144
-0.458507
-0.82
null
CdTe
Cd
Te
Se
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.4686
0.349701
0.13
null
CdTe
Cd
Te
Tl
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.8334
0.62194
0.45
null
CdTe
Cd
Te
V
Cd
3
M_Cd
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
-0.204
-0.152239
-0.46
null
CdTe
Cd
Te
Ni
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
2
1
1.34
6.63
10.6
0.508
0.0582
0.043433
-0.23
null
CdTe
Cd
Te
Hf
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.0468
0.034925
-0.24
null
CdTe
Cd
Te
Ni
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
2
1
1.34
6.63
10.6
0.508
0.1836
0.137015
-0.12
null
CdTe
Cd
Te
Mo
Te
5
M_Te
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
2
1
1.34
6.63
10.6
0.508
0.309
0.230597
-0.01
null
CdTe
Cd
Te
Rh
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
2
1
1.34
6.63
10.6
0.508
-0.1128
-0.084179
-0.38
null
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
2
1
1.34
6.63
10.6
0.508
0.9702
0.72403
0.57
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
2
1
1.34
6.63
10.6
0.508
0.6168
0.460299
0.26
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
2
1
1.34
6.63
10.6
0.508
0.8562
0.638955
0.47
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
2
1
1.34
6.63
10.6
0.508
0.423
0.315672
0.09
null