Datasets:
foundry-ml
/
semiconductor_defectlevels_v1-1

Dataset card Data Studio Files
xet
Community
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
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
1
0
1.34
6.63
10.6
0.508
0.3774
0.281642
0.05
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
1
0
1.34
6.63
10.6
0.508
0.3774
0.281642
0.05
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
1
0
1.34
6.63
10.6
0.508
0.4002
0.298657
0.07
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
1
0
1.34
6.63
10.6
0.508
0.4344
0.324179
0.1
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
1
0
1.34
6.63
10.6
0.508
0.4458
0.332687
0.11
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
1
0
1.34
6.63
10.6
0.508
0.4458
0.332687
0.11
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
1
0
1.34
6.63
10.6
0.508
0.4572
0.341194
0.12
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
1
0
1.34
6.63
10.6
0.508
0.48
0.358209
0.14
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
1
0
1.34
6.63
10.6
0.508
0.48
0.358209
0.14
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
1
0
1.34
6.63
10.6
0.508
0.48
0.358209
0.14
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
1
0
1.34
6.63
10.6
0.508
0.5028
0.375224
0.16
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
1
0
1.34
6.63
10.6
0.508
0.5142
0.383731
0.17
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
1
0
1.34
6.63
10.6
0.508
0.537
0.400746
0.19
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
1
0
1.34
6.63
10.6
0.508
0.5484
0.409254
0.2
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
1
0
1.34
6.63
10.6
0.508
0.5712
0.426269
0.22
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
1
0
1.34
6.63
10.6
0.508
0.5826
0.434776
0.23
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
1
0
1.34
6.63
10.6
0.508
0.6054
0.451791
0.25
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
1
0
1.34
6.63
10.6
0.508
0.6054
0.451791
0.25
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
1
0
1.34
6.63
10.6
0.508
0.6168
0.460299
0.26
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
1
0
1.34
6.63
10.6
0.508
0.6168
0.460299
0.26
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
1
0
1.34
6.63
10.6
0.508
0.6396
0.477313
0.28
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
1
0
1.34
6.63
10.6
0.508
0.651
0.485821
0.29
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
1
0
1.34
6.63
10.6
0.508
0.6738
0.502836
0.31
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
1
0
1.34
6.63
10.6
0.508
0.7194
0.536866
0.35
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
1
0
1.34
6.63
10.6
0.508
0.7194
0.536866
0.35
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
1
0
1.34
6.63
10.6
0.508
0.7536
0.562388
0.38
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
1
0
1.34
6.63
10.6
0.508
0.7536
0.562388
0.38
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
1
0
1.34
6.63
10.6
0.508
0.7764
0.579403
0.4
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
1
0
1.34
6.63
10.6
0.508
0.7992
0.596418
0.42
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
1
0
1.34
6.63
10.6
0.508
0.8106
0.604925
0.43
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
1
0
1.34
6.63
10.6
0.508
0.8106
0.604925
0.43
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
1
0
1.34
6.63
10.6
0.508
0.8106
0.604925
0.43
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
1
0
1.34
6.63
10.6
0.508
0.8334
0.62194
0.45
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
1
0
1.34
6.63
10.6
0.508
0.8562
0.638955
0.47
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
1
0
1.34
6.63
10.6
0.508
0.8562
0.638955
0.47
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
1
0
1.34
6.63
10.6
0.508
0.8676
0.647463
0.48
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
1
0
1.34
6.63
10.6
0.508
0.8904
0.664478
0.5
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
1
0
1.34
6.63
10.6
0.508
0.9246
0.69
0.53
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
1
0
1.34
6.63
10.6
0.508
0.9246
0.69
0.53
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
1
0
1.34
6.63
10.6
0.508
0.936
0.698507
0.54
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
1
0
1.34
6.63
10.6
0.508
0.9588
0.715522
0.56
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
1
0
1.34
6.63
10.6
0.508
0.9816
0.732537
0.58
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
1
0
1.34
6.63
10.6
0.508
0.993
0.741045
0.59
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
1
0
1.34
6.63
10.6
0.508
1.0044
0.749552
0.6
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
1
0
1.34
6.63
10.6
0.508
1.0044
0.749552
0.6
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
1
0
1.34
6.63
10.6
0.508
1.0044
0.749552
0.6
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
1
0
1.34
6.63
10.6
0.508
1.0158
0.75806
0.61
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
1
0
1.34
6.63
10.6
0.508
1.0158
0.75806
0.61
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
1
0
1.34
6.63
10.6
0.508
1.0272
0.766567
0.62
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
1
0
1.34
6.63
10.6
0.508
1.0272
0.766567
0.62
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
1
0
1.34
6.63
10.6
0.508
1.0386
0.775075
0.63
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
1
0
1.34
6.63
10.6
0.508
1.0614
0.79209
0.65
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
1
0
1.34
6.63
10.6
0.508
1.0614
0.79209
0.65
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
1
0
1.34
6.63
10.6
0.508
1.0728
0.800597
0.66
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
1
0
1.34
6.63
10.6
0.508
1.0728
0.800597
0.66
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
1
0
1.34
6.63
10.6
0.508
1.0956
0.817612
0.68
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
1
0
1.34
6.63
10.6
0.508
1.107
0.826119
0.69
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
1
0
1.34
6.63
10.6
0.508
1.107
0.826119
0.69
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
1
0
1.34
6.63
10.6
0.508
1.1184
0.834627
0.7
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
1
0
1.34
6.63
10.6
0.508
1.1184
0.834627
0.7
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
1
0
1.34
6.63
10.6
0.508
1.1298
0.843134
0.71
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
1
0
1.34
6.63
10.6
0.508
1.1298
0.843134
0.71
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
1
0
1.34
6.63
10.6
0.508
1.1298
0.843134
0.71
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
1
0
1.34
6.63
10.6
0.508
1.1412
0.851642
0.72
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
1
0
1.34
6.63
10.6
0.508
1.164
0.868657
0.74
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
1
0
1.34
6.63
10.6
0.508
1.1754
0.877164
0.75
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
1
0
1.34
6.63
10.6
0.508
1.1982
0.894179
0.77
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
1
0
1.34
6.63
10.6
0.508
1.2324
0.919701
0.8
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
1
0
1.34
6.63
10.6
0.508
1.2324
0.919701
0.8
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
1
0
1.34
6.63
10.6
0.508
1.2438
0.928209
0.81
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
1
0
1.34
6.63
10.6
0.508
1.2438
0.928209
0.81
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
1
0
1.34
6.63
10.6
0.508
1.2552
0.936716
0.82
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
1
0
1.34
6.63
10.6
0.508
1.278
0.953731
0.84
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
1
0
1.34
6.63
10.6
0.508
1.2894
0.962239
0.85
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
1
0
1.34
6.63
10.6
0.508
1.3008
0.970746
0.86
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
1
0
1.34
6.63
10.6
0.508
1.3122
0.979254
0.87
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
1
0
1.34
6.63
10.6
0.508
1.3122
0.979254
0.87
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
1
0
1.34
6.63
10.6
0.508
1.335
0.996269
0.89
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
1
0
1.34
6.63
10.6
0.508
1.335
0.996269
0.89
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
0
1.34
6.63
10.6
0.508
1.3464
1.004776
0.9
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
0
1.34
6.63
10.6
0.508
1.3692
1.021791
0.92
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
0
1.34
6.63
10.6
0.508
1.3806
1.030299
0.93
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
0
1.34
6.63
10.6
0.508
1.4034
1.047313
0.95
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
0
1.34
6.63
10.6
0.508
1.4148
1.055821
0.96
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
0
1.34
6.63
10.6
0.508
1.4376
1.072836
0.98
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
0
1.34
6.63
10.6
0.508
1.4376
1.072836
0.98
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
0
1.34
6.63
10.6
0.508
1.4376
1.072836
0.98
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
0
1.34
6.63
10.6
0.508
1.449
1.081343
0.99
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
0
1.34
6.63
10.6
0.508
1.449
1.081343
0.99
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
0
1.34
6.63
10.6
0.508
1.4832
1.106866
1.02
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
0
1.34
6.63
10.6
0.508
1.4832
1.106866
1.02
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
0
1.34
6.63
10.6
0.508
1.506
1.123881
1.04
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
0
1.34
6.63
10.6
0.508
1.506
1.123881
1.04
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
0
1.34
6.63
10.6
0.508
1.506
1.123881
1.04
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
0
1.34
6.63
10.6
0.508
1.5174
1.132388
1.05
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
0
1.34
6.63
10.6
0.508
1.5288
1.140896
1.06
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
0
1.34
6.63
10.6
0.508
1.5402
1.149403
1.07
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
0
1.34
6.63
10.6
0.508
1.5402
1.149403
1.07
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
0
1.34
6.63
10.6
0.508
1.5402
1.149403
1.07
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
0
1.34
6.63
10.6
0.508
1.5516
1.15791
1.08
null