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
Cs
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
2.8968
2.161791
2.26
null
CdTe
Cd
Te
Ba
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
2.6688
1.991642
2.06
null
CdTe
Cd
Te
Nb
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
Fe
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
Mn
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
2.8056
2.093731
2.18
null
CdTe
Cd
Te
Sn
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
Cs
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
2.9424
2.195821
2.3
null
CdTe
Cd
Te
Sc
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
Cs
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
2.9994
2.238358
2.35
null
CdTe
Cd
Te
Pb
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
2.7828
2.076716
2.16
null
CdTe
Cd
Te
Mg
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
2.9196
2.178806
2.28
null
CdTe
Cd
Te
Mg
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
2.8284
2.110746
2.2
null
CdTe
Cd
Te
K
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
2.817
2.102239
2.19
null
CdTe
Cd
Te
Y
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
Sn
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
2.6916
2.008657
2.08
null
CdTe
Cd
Te
Ca
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
La
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
Hf
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
2.817
2.102239
2.19
null
CdTe
Cd
Te
Ba
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
2.931
2.187313
2.29
null
CdTe
Cd
Te
Ca
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
3.1134
2.323433
2.45
null
CdTe
Cd
Te
Y
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
2.8626
2.136269
2.23
null
CdTe
Cd
Te
Sr
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
2.9424
2.195821
2.3
null
CdTe
Cd
Te
Ba
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
2.9424
2.195821
2.3
null
CdTe
Cd
Te
Sc
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
2.9538
2.204328
2.31
null
CdTe
Cd
Te
La
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
2.874
2.144776
2.24
null
CdTe
Cd
Te
Sr
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
3.1362
2.340448
2.47
null
CdTe
Cd
Te
Rb
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
2.8968
2.161791
2.26
null
CdTe
Cd
Te
Cs
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
2.3382
1.744925
1.77
null
CdTe
Cd
Te
La
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
3.0336
2.263881
2.38
null
CdTe
Cd
Te
Mo
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
2.6688
1.991642
2.06
null
CdTe
Cd
Te
Be
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
Re
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
2.8056
2.093731
2.18
null
CdTe
Cd
Te
N
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
2.4864
1.855522
1.9
null
CdTe
Cd
Te
O
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
2.7258
2.034179
2.11
null
CdTe
Cd
Te
Be
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
2.8512
2.127761
2.22
null
CdTe
Cd
Te
C
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
2.475
1.847015
1.89
null
CdTe
Cd
Te
P
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
2.8284
2.110746
2.2
null
CdTe
Cd
Te
F
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
Pd
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
2.817
2.102239
2.19
null
CdTe
Cd
Te
S
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
2.9082
2.170299
2.27
null
CdTe
Cd
Te
Pt
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
2.8512
2.127761
2.22
null
CdTe
Cd
Te
B
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
1.4946
1.115373
1.03
null
CdTe
Cd
Te
Li
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
2.931
2.187313
2.29
null
CdTe
Cd
Te
As
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
2.8284
2.110746
2.2
null
CdTe
Cd
Te
Rh
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
2.7144
2.025672
2.1
null
CdTe
Cd
Te
Co
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
2.7714
2.068209
2.15
null
CdTe
Cd
Te
O
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
2.646
1.974627
2.04
null
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
-3
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
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
-3
1.34
6.63
10.6
0.508
2.9424
2.195821
2.3
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
-3
1.34
6.63
10.6
0.508
1.9734
1.472687
1.45
null
CdTe
Cd
Te
Ru
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
2.6802
2.000149
2.07
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
-3
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
null
CdTe
Cd
Te
Se
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
2.9766
2.221343
2.33
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
-3
1.34
6.63
10.6
0.508
2.817
2.102239
2.19
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
-3
1.34
6.63
10.6
0.508
2.8854
2.153284
2.25
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
-3
1.34
6.63
10.6
0.508
2.6688
1.991642
2.06
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
-3
1.34
6.63
10.6
0.508
3.0678
2.289403
2.41
null
CdTe
Cd
Te
Ag
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
2.8854
2.153284
2.25
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
-3
1.34
6.63
10.6
0.508
2.8968
2.161791
2.26
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
-3
1.34
6.63
10.6
0.508
3.0108
2.246866
2.36
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
-3
1.34
6.63
10.6
0.508
3.0222
2.255373
2.37
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
-3
1.34
6.63
10.6
0.508
3.0222
2.255373
2.37
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
-3
1.34
6.63
10.6
0.508
3.0222
2.255373
2.37
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
-3
1.34
6.63
10.6
0.508
2.9652
2.212836
2.32
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
-3
1.34
6.63
10.6
0.508
3.045
2.272388
2.39
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
-3
1.34
6.63
10.6
0.508
2.9652
2.212836
2.32
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
-3
1.34
6.63
10.6
0.508
1.8366
1.370597
1.33
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
-3
1.34
6.63
10.6
0.508
2.9766
2.221343
2.33
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
-3
1.34
6.63
10.6
0.508
2.8968
2.161791
2.26
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
-3
1.34
6.63
10.6
0.508
2.874
2.144776
2.24
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
-3
1.34
6.63
10.6
0.508
3.1248
2.33194
2.46
null
CdTe
Cd
Te
Si
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
2.646
1.974627
2.04
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
-3
1.34
6.63
10.6
0.508
2.988
2.229851
2.34
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
-3
1.34
6.63
10.6
0.508
3.1932
2.382985
2.52
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
-3
1.34
6.63
10.6
0.508
3.1248
2.33194
2.46
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
-3
1.34
6.63
10.6
0.508
3.0222
2.255373
2.37
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
-3
1.34
6.63
10.6
0.508
2.6916
2.008657
2.08
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
-3
1.34
6.63
10.6
0.508
2.7144
2.025672
2.1
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
-3
1.34
6.63
10.6
0.508
2.9994
2.238358
2.35
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
-3
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
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
-3
1.34
6.63
10.6
0.508
3.273
2.442537
2.59
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
-3
1.34
6.63
10.6
0.508
2.6574
1.983134
2.05
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
-3
1.34
6.63
10.6
0.508
2.6004
1.940597
2
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
-3
1.34
6.63
10.6
0.508
2.6346
1.966119
2.03
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
-3
1.34
6.63
10.6
0.508
2.9652
2.212836
2.32
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
-3
1.34
6.63
10.6
0.508
3.0792
2.29791
2.42
null
CdTe
Cd
Te
Pd
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
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
-3
1.34
6.63
10.6
0.508
2.5092
1.872537
1.92
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
-3
1.34
6.63
10.6
0.508
2.9994
2.238358
2.35
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
-3
1.34
6.63
10.6
0.508
2.7144
2.025672
2.1
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
-3
1.34
6.63
10.6
0.508
3.0336
2.263881
2.38
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
-3
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
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
-3
1.34
6.63
10.6
0.508
3.0564
2.280896
2.4
null
CdTe
Cd
Te
C
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
2.7714
2.068209
2.15
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
-3
1.34
6.63
10.6
0.508
2.4864
1.855522
1.9
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
-3
1.34
6.63
10.6
0.508
3.1818
2.374478
2.51
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
-3
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
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
-2
-3
1.34
6.63
10.6
0.508
3.5922
2.680746
2.87
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
-3
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
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
-3
1.34
6.63
10.6
0.508
2.7828
2.076716
2.16
null