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
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
3
2
1.34
6.63
10.6
0.508
-0.3978
-0.296866
-0.63
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
3
2
1.34
6.63
10.6
0.508
-0.3978
-0.296866
-0.63
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
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
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
3
2
1.34
6.63
10.6
0.508
-0.5004
-0.373433
-0.72
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
3
2
1.34
6.63
10.6
0.508
-0.5004
-0.373433
-0.72
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
3
2
1.34
6.63
10.6
0.508
0.6054
0.451791
0.25
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
3
2
1.34
6.63
10.6
0.508
1.164
0.868657
0.74
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
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
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
3
2
1.34
6.63
10.6
0.508
0.2976
0.22209
-0.02
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
3
2
1.34
6.63
10.6
0.508
-0.489
-0.364925
-0.71
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
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
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
3
2
1.34
6.63
10.6
0.508
-0.5346
-0.398955
-0.75
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
3
2
1.34
6.63
10.6
0.508
-0.0102
-0.007612
-0.29
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
3
2
1.34
6.63
10.6
0.508
0.9588
0.715522
0.56
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
3
2
1.34
6.63
10.6
0.508
-0.4662
-0.34791
-0.69
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
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
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
3
2
1.34
6.63
10.6
0.508
0.5712
0.426269
0.22
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
3
2
1.34
6.63
10.6
0.508
0.0924
0.068955
-0.2
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
3
2
1.34
6.63
10.6
0.508
-0.5232
-0.390448
-0.74
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
3
2
1.34
6.63
10.6
0.508
1.1982
0.894179
0.77
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
3
2
1.34
6.63
10.6
0.508
-0.5004
-0.373433
-0.72
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
3
2
1.34
6.63
10.6
0.508
-0.4776
-0.356418
-0.7
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
3
2
1.34
6.63
10.6
0.508
0.594
0.443284
0.24
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
3
2
1.34
6.63
10.6
0.508
-0.3636
-0.271343
-0.6
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
3
2
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
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
3
2
1.34
6.63
10.6
0.508
0.8676
0.647463
0.48
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
3
2
1.34
6.63
10.6
0.508
-0.4434
-0.330896
-0.67
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
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
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
3
2
1.34
6.63
10.6
0.508
0.7308
0.545373
0.36
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
3
2
1.34
6.63
10.6
0.508
0.6624
0.494328
0.3
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
3
2
1.34
6.63
10.6
0.508
0.3888
0.290149
0.06
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
3
2
1.34
6.63
10.6
0.508
1.4034
1.047313
0.95
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
3
2
1.34
6.63
10.6
0.508
1.0158
0.75806
0.61
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
3
2
1.34
6.63
10.6
0.508
-0.4434
-0.330896
-0.67
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
3
2
1.34
6.63
10.6
0.508
-0.4206
-0.313881
-0.65
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
3
2
1.34
6.63
10.6
0.508
-0.3978
-0.296866
-0.63
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
3
2
1.34
6.63
10.6
0.508
-0.4092
-0.305373
-0.64
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
3
2
1.34
6.63
10.6
0.508
-0.3978
-0.296866
-0.63
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
3
2
1.34
6.63
10.6
0.508
-0.4092
-0.305373
-0.64
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
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
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
3
2
1.34
6.63
10.6
0.508
0.0468
0.034925
-0.24
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
3
2
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
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
3
2
1.34
6.63
10.6
0.508
-0.318
-0.237313
-0.56
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
3
2
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
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
3
2
1.34
6.63
10.6
0.508
0.0696
0.05194
-0.22
null
CdTe
Cd
Te
Rb
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
3
2
1.34
6.63
10.6
0.508
-0.375
-0.279851
-0.61
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
3
2
1.34
6.63
10.6
0.508
0.138
0.102985
-0.16
null
CdTe
Cd
Te
Sn
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
3
2
1.34
6.63
10.6
0.508
-0.375
-0.279851
-0.61
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
3
2
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
null
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
3
2
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
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
3
2
1.34
6.63
10.6
0.508
1.0842
0.809104
0.67
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
3
2
1.34
6.63
10.6
0.508
-0.1242
-0.092687
-0.39
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
3
2
1.34
6.63
10.6
0.508
0.0354
0.026418
-0.25
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
3
2
1.34
6.63
10.6
0.508
-0.4776
-0.356418
-0.7
null
CdTe
Cd
Te
Sc
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
3
2
1.34
6.63
10.6
0.508
1.4832
1.106866
1.02
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
3
2
1.34
6.63
10.6
0.508
-0.3978
-0.296866
-0.63
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
3
2
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
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
3
2
1.34
6.63
10.6
0.508
0.7878
0.58791
0.41
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
3
2
1.34
6.63
10.6
0.508
-0.3066
-0.228806
-0.55
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
3
2
1.34
6.63
10.6
0.508
-0.3408
-0.254328
-0.58
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
3
2
1.34
6.63
10.6
0.508
-0.3864
-0.288358
-0.62
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
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
null
CdTe
Cd
Te
Zr
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
3
2
1.34
6.63
10.6
0.508
1.1526
0.860149
0.73
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
3
2
1.34
6.63
10.6
0.508
1.2438
0.928209
0.81
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
3
2
1.34
6.63
10.6
0.508
1.1298
0.843134
0.71
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
3
2
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
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
3
2
1.34
6.63
10.6
0.508
-0.3864
-0.288358
-0.62
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
3
2
1.34
6.63
10.6
0.508
0.993
0.741045
0.59
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
3
2
1.34
6.63
10.6
0.508
1.5858
1.183433
1.11
null
CdTe
Cd
Te
Sr
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
3
2
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
null
CdTe
Cd
Te
Ca
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
3
2
1.34
6.63
10.6
0.508
-0.3636
-0.271343
-0.6
null
CdTe
Cd
Te
Pb
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
3
2
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
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
3
2
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
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
3
2
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
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
3
2
1.34
6.63
10.6
0.508
1.1412
0.851642
0.72
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
3
2
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
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
3
2
1.34
6.63
10.6
0.508
-0.2724
-0.203284
-0.52
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
3
2
1.34
6.63
10.6
0.508
1.2096
0.902687
0.78
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
3
2
1.34
6.63
10.6
0.508
1.107
0.826119
0.69
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
3
2
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
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
3
2
1.34
6.63
10.6
0.508
1.2324
0.919701
0.8
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
3
2
1.34
6.63
10.6
0.508
1.3122
0.979254
0.87
null
CdTe
Cd
Te
Ba
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
3
2
1.34
6.63
10.6
0.508
-0.261
-0.194776
-0.51
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
3
2
1.34
6.63
10.6
0.508
1.1982
0.894179
0.77
null
CdTe
Cd
Te
Y
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
3
2
1.34
6.63
10.6
0.508
1.3236
0.987761
0.88
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
3
2
1.34
6.63
10.6
0.508
0.4686
0.349701
0.13
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
3
2
1.34
6.63
10.6
0.508
-0.432
-0.322388
-0.66
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
1
1.34
6.63
10.6
0.508
-0.2382
-0.177761
-0.49
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
1
1.34
6.63
10.6
0.508
-0.4206
-0.313881
-0.65
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
1
1.34
6.63
10.6
0.508
-0.4092
-0.305373
-0.64
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
1
1.34
6.63
10.6
0.508
-0.3408
-0.254328
-0.58
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
1
1.34
6.63
10.6
0.508
-0.3522
-0.262836
-0.59
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
1
1.34
6.63
10.6
0.508
-0.3636
-0.271343
-0.6
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
1
1.34
6.63
10.6
0.508
-0.3408
-0.254328
-0.58
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
1
1.34
6.63
10.6
0.508
-0.3408
-0.254328
-0.58
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
1
1.34
6.63
10.6
0.508
-0.318
-0.237313
-0.56
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
1
1.34
6.63
10.6
0.508
-0.2952
-0.220299
-0.54
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
1
1.34
6.63
10.6
0.508
-0.3294
-0.245821
-0.57
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
1
1.34
6.63
10.6
0.508
-0.375
-0.279851
-0.61
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
1
1.34
6.63
10.6
0.508
-0.2838
-0.211791
-0.53
null