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
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
-2
-3
1.34
6.63
10.6
0.508
2.6916
2.008657
2.08
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
-2
-3
1.34
6.63
10.6
0.508
2.7714
2.068209
2.15
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
-2
-3
1.34
6.63
10.6
0.508
3.1476
2.348955
2.48
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
-2
-3
1.34
6.63
10.6
0.508
3.0108
2.246866
2.36
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
-2
-3
1.34
6.63
10.6
0.508
2.988
2.229851
2.34
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
-2
-3
1.34
6.63
10.6
0.508
2.931
2.187313
2.29
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
-2
-3
1.34
6.63
10.6
0.508
2.7144
2.025672
2.1
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
-2
-3
1.34
6.63
10.6
0.508
2.931
2.187313
2.29
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
-2
-3
1.34
6.63
10.6
0.508
2.9766
2.221343
2.33
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
-2
-3
1.34
6.63
10.6
0.508
3.159
2.357463
2.49
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
-2
-3
1.34
6.63
10.6
0.508
3.0108
2.246866
2.36
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
-2
-3
1.34
6.63
10.6
0.508
2.6916
2.008657
2.08
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
-2
-3
1.34
6.63
10.6
0.508
3.045
2.272388
2.39
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
-2
-3
1.34
6.63
10.6
0.508
3.1704
2.36597
2.5
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
-2
-3
1.34
6.63
10.6
0.508
2.8626
2.136269
2.23
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
-2
-3
1.34
6.63
10.6
0.508
3.045
2.272388
2.39
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
-2
-3
1.34
6.63
10.6
0.508
3.0678
2.289403
2.41
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
-2
-3
1.34
6.63
10.6
0.508
3.1932
2.382985
2.52
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
-2
-3
1.34
6.63
10.6
0.508
3.0108
2.246866
2.36
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
-2
-3
1.34
6.63
10.6
0.508
3.1362
2.340448
2.47
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
-2
-3
1.34
6.63
10.6
0.508
2.9652
2.212836
2.32
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
-2
-3
1.34
6.63
10.6
0.508
3.1476
2.348955
2.48
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
-2
-3
1.34
6.63
10.6
0.508
2.9994
2.238358
2.35
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
-2
-3
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
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
-2
-3
1.34
6.63
10.6
0.508
3.1248
2.33194
2.46
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
-2
-3
1.34
6.63
10.6
0.508
3.1134
2.323433
2.45
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
-2
-3
1.34
6.63
10.6
0.508
3.0336
2.263881
2.38
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
-2
-3
1.34
6.63
10.6
0.508
2.8854
2.153284
2.25
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
-2
-3
1.34
6.63
10.6
0.508
3.0108
2.246866
2.36
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
-2
-3
1.34
6.63
10.6
0.508
2.8284
2.110746
2.2
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
-2
-3
1.34
6.63
10.6
0.508
2.931
2.187313
2.29
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
-2
-3
1.34
6.63
10.6
0.508
3.0792
2.29791
2.42
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
-2
-3
1.34
6.63
10.6
0.508
3.102
2.314925
2.44
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
-2
-3
1.34
6.63
10.6
0.508
3.1476
2.348955
2.48
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
-2
-3
1.34
6.63
10.6
0.508
3.0222
2.255373
2.37
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
-2
-3
1.34
6.63
10.6
0.508
3.045
2.272388
2.39
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
-2
-3
1.34
6.63
10.6
0.508
3.0906
2.306418
2.43
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
-2
-3
1.34
6.63
10.6
0.508
3.0564
2.280896
2.4
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
-2
-3
1.34
6.63
10.6
0.508
3.0336
2.263881
2.38
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
-2
-3
1.34
6.63
10.6
0.508
3.1704
2.36597
2.5
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
-2
-3
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
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
-2
-3
1.34
6.63
10.6
0.508
3.0564
2.280896
2.4
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
-2
-3
1.34
6.63
10.6
0.508
2.8626
2.136269
2.23
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
-2
-3
1.34
6.63
10.6
0.508
2.988
2.229851
2.34
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
-2
-3
1.34
6.63
10.6
0.508
2.8968
2.161791
2.26
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
-2
-3
1.34
6.63
10.6
0.508
3.2388
2.417015
2.56
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
-2
-3
1.34
6.63
10.6
0.508
3.0792
2.29791
2.42
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
-2
-3
1.34
6.63
10.6
0.508
2.9538
2.204328
2.31
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
-2
-3
1.34
6.63
10.6
0.508
3.2844
2.451045
2.6
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
-2
-3
1.34
6.63
10.6
0.508
3.2502
2.425522
2.57
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
-2
-3
1.34
6.63
10.6
0.508
3.0906
2.306418
2.43
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
-2
-3
1.34
6.63
10.6
0.508
3.3186
2.476567
2.63
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
-2
-3
1.34
6.63
10.6
0.508
3.1932
2.382985
2.52
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
-2
-3
1.34
6.63
10.6
0.508
3.0906
2.306418
2.43
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
-2
-3
1.34
6.63
10.6
0.508
3.273
2.442537
2.59
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
-2
-3
1.34
6.63
10.6
0.508
2.9652
2.212836
2.32
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
-2
-3
1.34
6.63
10.6
0.508
3.3072
2.46806
2.62
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
-2
-3
1.34
6.63
10.6
0.508
3.1818
2.374478
2.51
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
-2
-3
1.34
6.63
10.6
0.508
3.3414
2.493582
2.65
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
-2
-3
1.34
6.63
10.6
0.508
3.2388
2.417015
2.56
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
-2
-3
1.34
6.63
10.6
0.508
3.0108
2.246866
2.36
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
-2
-3
1.34
6.63
10.6
0.508
3.3984
2.536119
2.7
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
-2
-3
1.34
6.63
10.6
0.508
3.1248
2.33194
2.46
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
-2
-3
1.34
6.63
10.6
0.508
3.2958
2.459552
2.61
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
-2
-3
1.34
6.63
10.6
0.508
3.0222
2.255373
2.37
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
-2
-3
1.34
6.63
10.6
0.508
2.9766
2.221343
2.33
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
-2
-3
1.34
6.63
10.6
0.508
3.2388
2.417015
2.56
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
-2
-3
1.34
6.63
10.6
0.508
3.3756
2.519104
2.68
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
-2
-3
1.34
6.63
10.6
0.508
3.2958
2.459552
2.61
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
-2
-3
1.34
6.63
10.6
0.508
3.3984
2.536119
2.7
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
-2
-3
1.34
6.63
10.6
0.508
3.387
2.527612
2.69
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
-2
-3
1.34
6.63
10.6
0.508
3.216
2.4
2.54
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
-2
-3
1.34
6.63
10.6
0.508
3.4212
2.553134
2.72
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
-2
-3
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
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
-2
-3
1.34
6.63
10.6
0.508
3.102
2.314925
2.44
null
CdTe
Cd
Te
Ga
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
-3
1.34
6.63
10.6
0.508
3.216
2.4
2.54
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
-2
-3
1.34
6.63
10.6
0.508
2.8626
2.136269
2.23
null
CdTe
Cd
Te
Bi
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
-3
1.34
6.63
10.6
0.508
3.216
2.4
2.54
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
-2
-3
1.34
6.63
10.6
0.508
3.1932
2.382985
2.52
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
-2
-3
1.34
6.63
10.6
0.508
3.159
2.357463
2.49
null
CdTe
Cd
Te
Na
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
-3
1.34
6.63
10.6
0.508
3.3642
2.510597
2.67
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
-2
-3
1.34
6.63
10.6
0.508
3.2502
2.425522
2.57
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
-2
-3
1.34
6.63
10.6
0.508
3.0906
2.306418
2.43
null
CdTe
Cd
Te
Al
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
-3
1.34
6.63
10.6
0.508
3.1362
2.340448
2.47
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
-2
-3
1.34
6.63
10.6
0.508
3.2046
2.391493
2.53
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
-2
-3
1.34
6.63
10.6
0.508
3.1476
2.348955
2.48
null
CdTe
Cd
Te
K
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
-3
1.34
6.63
10.6
0.508
3.3072
2.46806
2.62
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
-2
-3
1.34
6.63
10.6
0.508
3.1476
2.348955
2.48
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
-2
-3
1.34
6.63
10.6
0.508
3.2274
2.408507
2.55
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
-2
-3
1.34
6.63
10.6
0.508
3.444
2.570149
2.74
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
-2
-3
1.34
6.63
10.6
0.508
2.874
2.144776
2.24
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
-2
-3
1.34
6.63
10.6
0.508
2.8284
2.110746
2.2
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
-2
-3
1.34
6.63
10.6
0.508
3.1932
2.382985
2.52
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
-2
-3
1.34
6.63
10.6
0.508
3.4326
2.561642
2.73
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
-2
-3
1.34
6.63
10.6
0.508
3.3642
2.510597
2.67
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
-2
-3
1.34
6.63
10.6
0.508
3.216
2.4
2.54
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
-2
-3
1.34
6.63
10.6
0.508
3.3186
2.476567
2.63
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
-2
-3
1.34
6.63
10.6
0.508
2.7714
2.068209
2.15
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
-2
-3
1.34
6.63
10.6
0.508
3.2616
2.43403
2.58
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
-2
-3
1.34
6.63
10.6
0.508
1.5174
1.132388
1.05
null