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
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
1
0
1.34
6.63
10.6
0.508
2.0532
1.532239
1.52
2.247882
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
0
-1
1.34
6.63
10.6
0.508
2.2128
1.651343
1.66
2.251155
CdTe
Cd
Te
Zn
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
0
-1
1.34
6.63
10.6
0.508
2.2014
1.642836
1.65
2.27421
CdTe
Cd
Te
Mg
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
2.0646
1.540746
1.53
2.283372
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
0
-1
1.34
6.63
10.6
0.508
2.3382
1.744925
1.77
2.30328
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
0
-1
1.34
6.63
10.6
0.508
2.1216
1.583284
1.58
2.305555
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
0
-1
1.34
6.63
10.6
0.508
2.2584
1.685373
1.7
2.308779
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
1
0
1.34
6.63
10.6
0.508
2.1672
1.617313
1.62
2.322401
CdTe
Cd
Te
Cd
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
2.0874
1.557761
1.55
2.336034
CdTe
Cd
Te
Pt
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
2.304
1.719403
1.74
2.342717
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
0
-1
1.34
6.63
10.6
0.508
2.2698
1.693881
1.71
2.344579
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
0
-1
1.34
6.63
10.6
0.508
2.2128
1.651343
1.66
2.356871
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
-1
-2
1.34
6.63
10.6
0.508
2.418
1.804478
1.84
2.362108
CdTe
Cd
Te
Cd
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
0
-1
1.34
6.63
10.6
0.508
2.2698
1.693881
1.71
2.365188
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
-1
-2
1.34
6.63
10.6
0.508
2.3382
1.744925
1.77
2.392426
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
1
0
1.34
6.63
10.6
0.508
2.2128
1.651343
1.66
2.410978
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
0
-1
1.34
6.63
10.6
0.508
2.3154
1.72791
1.75
2.418759
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
0
-1
1.34
6.63
10.6
0.508
2.1558
1.608806
1.61
2.421751
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
2.433611
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
0
-1
1.34
6.63
10.6
0.508
2.304
1.719403
1.74
2.436687
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
0
-1
1.34
6.63
10.6
0.508
2.3268
1.736418
1.76
2.452206
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
-1
-2
1.34
6.63
10.6
0.508
2.361
1.76194
1.79
2.474192
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
0
-1
1.34
6.63
10.6
0.508
2.2926
1.710896
1.73
2.481735
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
0
-1
1.34
6.63
10.6
0.508
2.3268
1.736418
1.76
2.502412
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
-1
-2
1.34
6.63
10.6
0.508
2.4978
1.86403
1.91
2.503403
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
0
-1
1.34
6.63
10.6
0.508
2.3268
1.736418
1.76
2.51314
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
0
-1
1.34
6.63
10.6
0.508
2.3838
1.778955
1.81
2.518195
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
-1
-2
1.34
6.63
10.6
0.508
2.3154
1.72791
1.75
2.53249
CdTe
Cd
Te
I
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
2.5662
1.915075
1.97
2.535668
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
0
-1
1.34
6.63
10.6
0.508
2.361
1.76194
1.79
2.556019
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
0
-1
1.34
6.63
10.6
0.508
2.418
1.804478
1.84
2.564258
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
0
-1
1.34
6.63
10.6
0.508
2.532
1.889552
1.94
2.584235
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
0
-1
1.34
6.63
10.6
0.508
2.4408
1.821493
1.86
2.595398
CdTe
Cd
Te
Te
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
-2
1.34
6.63
10.6
0.508
2.5548
1.906567
1.96
2.59846
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
0
-1
1.34
6.63
10.6
0.508
2.4636
1.838507
1.88
2.599831
CdTe
Cd
Te
Tl
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
-2
1.34
6.63
10.6
0.508
2.589
1.93209
1.99
2.611654
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
0
-1
1.34
6.63
10.6
0.508
2.5206
1.881045
1.93
2.631362
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
-1
-2
1.34
6.63
10.6
0.508
2.418
1.804478
1.84
2.650052
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
-1
-2
1.34
6.63
10.6
0.508
2.589
1.93209
1.99
2.676894
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
-1
-2
1.34
6.63
10.6
0.508
2.532
1.889552
1.94
2.681112
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
-1
-2
1.34
6.63
10.6
0.508
2.8626
2.136269
2.23
2.69582
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
0
-1
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
2.718405
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
0
-1
1.34
6.63
10.6
0.508
2.6232
1.957612
2.02
2.728638
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
-1
-2
1.34
6.63
10.6
0.508
2.5092
1.872537
1.92
2.729644
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
-1
-2
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
2.737764
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
0
-1
1.34
6.63
10.6
0.508
2.2014
1.642836
1.65
2.744513
CdTe
Cd
Te
Zn
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
2.646
1.974627
2.04
2.74562
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
-1
-2
1.34
6.63
10.6
0.508
2.6574
1.983134
2.05
2.759372
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
2.776664
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
-1
-2
1.34
6.63
10.6
0.508
2.931
2.187313
2.29
2.784834
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
-1
-2
1.34
6.63
10.6
0.508
2.589
1.93209
1.99
2.792715
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
-1
-2
1.34
6.63
10.6
0.508
2.7486
2.051194
2.13
2.8
CdTe
Cd
Te
Cd
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
2.6916
2.008657
2.08
2.8065
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
-1
-2
1.34
6.63
10.6
0.508
2.7942
2.085224
2.17
2.810305
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
-1
-2
1.34
6.63
10.6
0.508
2.8854
2.153284
2.25
2.820578
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
2.831808
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
-1
-2
1.34
6.63
10.6
0.508
2.646
1.974627
2.04
2.834405
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
-1
-2
1.34
6.63
10.6
0.508
2.7372
2.042687
2.12
2.839181
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
-1
-2
1.34
6.63
10.6
0.508
2.76
2.059701
2.14
2.842998
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
-1
-2
1.34
6.63
10.6
0.508
2.703
2.017164
2.09
2.84599
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
-1
-2
1.34
6.63
10.6
0.508
2.6802
2.000149
2.07
2.87
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
-1
-2
1.34
6.63
10.6
0.508
2.7258
2.034179
2.11
2.87336
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
-1
-2
1.34
6.63
10.6
0.508
2.8056
2.093731
2.18
2.887637
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
-1
-2
1.34
6.63
10.6
0.508
2.9082
2.170299
2.27
2.918645
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
-1
-2
1.34
6.63
10.6
0.508
2.8056
2.093731
2.18
2.925092
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
-1
-2
1.34
6.63
10.6
0.508
3.0792
2.29791
2.42
2.981669
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
-1
-2
1.34
6.63
10.6
0.508
2.9424
2.195821
2.3
2.987077
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
-1
-2
1.34
6.63
10.6
0.508
3.1818
2.374478
2.51
3.047653
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
-0.369
-0.304959
-0.64
-0.671957
CdTeSe
Cd
TeSe
O
Se
5
M_Se
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
2
1
1.21
6.42
10.4
0.53
-0.4146
-0.342645
-0.68
-0.660057
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
-0.3804
-0.31438
-0.65
-0.641678
CdTeSe
Cd
TeSe
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
1
1.21
6.42
10.4
0.53
-0.3006
-0.24843
-0.58
-0.614264
CdTeSe
Cd
TeSe
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
1
1.21
6.42
10.4
0.53
-0.255
-0.210744
-0.54
-0.584443
CdTeSe
Cd
TeSe
Br
Se
5
M_Se
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
2
1
1.21
6.42
10.4
0.53
-0.198
-0.163636
-0.49
-0.55566
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
0.1896
0.156694
-0.15
-0.405005
CdTeSe
Cd
TeSe
O
Se
5
M_Se
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1.21
6.42
10.4
0.53
-0.0612
-0.050579
-0.37
-0.38476
CdTeSe
Cd
TeSe
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
1
0
1.21
6.42
10.4
0.53
-0.027
-0.022314
-0.34
-0.371772
CdTeSe
Cd
TeSe
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
1
0
1.21
6.42
10.4
0.53
0.0414
0.034215
-0.28
-0.361307
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
-0.0612
-0.050579
-0.37
-0.316832
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
-0.2094
-0.173058
-0.5
-0.312757
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
0.1782
0.147273
-0.16
-0.0837
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
0.4062
0.335702
0.04
-0.044933
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
0.2466
0.203802
-0.1
0.163531
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
0.5316
0.439339
0.15
0.231538
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
0.4518
0.373388
0.08
0.29004
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
0.7482
0.618347
0.34
0.320226
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
0.1896
0.156694
-0.15
0.390803
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
0.5544
0.458182
0.17
0.446829
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
0.4974
0.411074
0.12
0.467725
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
0.6912
0.57124
0.29
0.561255
CdTeSe
Cd
TeSe
Se
0
int_5
M_i_Se_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
2
1
1.21
6.42
10.4
0.53
0.7254
0.599504
0.32
0.596824
CdTeSe
Cd
TeSe
Se
0
int_5
M_i_Se_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
1.21
6.42
10.4
0.53
0.9078
0.750248
0.48
0.596824
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
0.885
0.731405
0.46
0.670345
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.0446
0.863306
0.6
0.809203
CdTeSe
Cd
TeSe
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
1
1.21
6.42
10.4
0.53
0.7824
0.646612
0.37
0.831085
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
1.2954
1.070579
0.82
1.035619
CdTeSe
Cd
TeSe
Te
0
int_5
M_i_Se_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
2
1
1.21
6.42
10.4
0.53
1.113
0.919835
0.66
1.052632
CdTeSe
Cd
TeSe
Te
0
int_5
M_i_Se_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
1.21
6.42
10.4
0.53
1.3752
1.136529
0.89
1.052632
CdTeSe
Cd
TeSe
Cd
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
1.21
6.42
10.4
0.53
1.0788
0.89157
0.63
1.09963
CdTeSe
Cd
TeSe
Cd
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
1.21
6.42
10.4
0.53
1.0788
0.89157
0.63
1.09963