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
CdSeS
Cd
SeS
Cd
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
1.64
6.07
9.55
0.608
1.5412
0.939756
1.02
1.560501
CdSeS
Cd
SeS
Cd
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
1.64
6.07
9.55
0.608
1.5412
0.939756
1.02
1.560501
CdSeS
Cd
SeS
S
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
-2
1.64
6.07
9.55
0.608
1.8034
1.099634
1.25
1.584359
CdSeS
Cd
SeS
Cd
0
int_5
M_i_S_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2
1
1.64
6.07
9.55
0.608
1.45
0.884146
0.94
1.617332
CdSeS
Cd
SeS
Cd
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
1.64
6.07
9.55
0.608
1.7122
1.044024
1.17
1.713013
CdSeS
Cd
SeS
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
1
1.64
6.07
9.55
0.608
1.5868
0.967561
1.06
1.757436
CdSeS
Cd
SeS
Se
0
int_5
M_i_S_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
-1
1.64
6.07
9.55
0.608
1.792
1.092683
1.24
1.773271
CdSeS
Cd
SeS
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
2
1
1.64
6.07
9.55
0.608
1.5526
0.946707
1.03
1.790934
CdSeS
Cd
SeS
Se
0
int_5
M_i_S_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
-1
-2
1.64
6.07
9.55
0.608
2.248
1.370732
1.64
1.808529
CdSeS
Cd
SeS
Cd
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
2
1
1.64
6.07
9.55
0.608
1.6324
0.995366
1.1
1.837564
CdSeS
Cd
SeS
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
-2
1.64
6.07
9.55
0.608
2.077
1.266463
1.49
1.848688
CdSeS
Cd
SeS
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
-2
1.64
6.07
9.55
0.608
1.9744
1.203902
1.4
1.884548
CdSeS
Cd
SeS
S
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
1.64
6.07
9.55
0.608
1.5412
0.939756
1.02
1.890934
CdSeS
Cd
SeS
S
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
1.64
6.07
9.55
0.608
3.2056
1.954634
2.48
1.890934
CdSeS
Cd
SeS
F
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1.64
6.07
9.55
0.608
1.678
1.023171
1.14
1.896774
CdSeS
Cd
SeS
Cd
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1.64
6.07
9.55
0.608
2.0086
1.224756
1.43
1.902918
CdSeS
Cd
SeS
Si
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
-1
-2
1.64
6.07
9.55
0.608
1.9402
1.183049
1.37
1.922782
CdSeS
Cd
SeS
Cd
0
int_5
M_i_S_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
1.64
6.07
9.55
0.608
1.9516
1.19
1.38
1.965261
CdSeS
Cd
SeS
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
-2
1.64
6.07
9.55
0.608
2.1112
1.287317
1.52
2.005918
CdSeS
Cd
SeS
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
1
0
1.64
6.07
9.55
0.608
1.8148
1.106585
1.26
2.036724
CdSeS
Cd
SeS
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
1
0
1.64
6.07
9.55
0.608
1.8604
1.13439
1.3
2.038375
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
1.8376
1.120488
1.28
2.048449
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
2.3164
1.412439
1.7
2.113125
CdSeS
Cd
SeS
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
-2
1.64
6.07
9.55
0.608
2.3164
1.412439
1.7
2.113125
CdSeS
Cd
SeS
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
1
0
1.64
6.07
9.55
0.608
1.963
1.196951
1.39
2.15425
CdSeS
Cd
SeS
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
0
1.64
6.07
9.55
0.608
2.0656
1.259512
1.48
2.200735
CdSeS
Cd
SeS
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
0
1.64
6.07
9.55
0.608
2.134
1.30122
1.54
2.210477
CdSeS
Cd
SeS
Cd
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
-1
1.64
6.07
9.55
0.608
2.2936
1.398537
1.68
2.215424
CdSeS
Cd
SeS
Cd
Se
5
M_Se
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
-1
1.64
6.07
9.55
0.608
2.0884
1.273415
1.5
2.237857
CdSeS
Cd
SeS
F
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
-1
1.64
6.07
9.55
0.608
2.1796
1.329024
1.58
2.361063
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
2.3164
1.412439
1.7
2.403723
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
2.3392
1.426341
1.72
2.414792
CdSeS
Cd
SeS
Cd
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
-1
-2
1.64
6.07
9.55
0.608
2.6584
1.620976
2
2.592862
CdSeS
Cd
SeS
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
1.64
6.07
9.55
0.608
2.6926
1.641829
2.03
2.651404
CdSeS
Cd
SeS
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
-2
1.64
6.07
9.55
0.608
2.4532
1.495854
1.82
2.674341
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
2.4532
1.495854
1.82
2.694559
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
2.5444
1.551463
1.9
2.694836
CdSeS
Cd
SeS
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
1.64
6.07
9.55
0.608
2.8066
1.711341
2.13
2.696668
CdSeS
Cd
SeS
Cd
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
0
-1
1.64
6.07
9.55
0.608
2.7268
1.662683
2.06
2.697002
CdSeS
Cd
SeS
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
0
-1
1.64
6.07
9.55
0.608
2.5216
1.537561
1.88
2.714829
CdSeS
Cd
SeS
Cd
0
int_5
M_i_S_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
-1
1.64
6.07
9.55
0.608
2.7724
1.690488
2.1
2.718008
CdSeS
Cd
SeS
Cd
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
-2
1.64
6.07
9.55
0.608
2.6812
1.634878
2.02
2.751697
CdSeS
Cd
SeS
F
S
5
M_S
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
-1
-2
1.64
6.07
9.55
0.608
3.0004
1.829512
2.3
2.998506
CdSeS
Cd
SeS
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
-1
-2
1.64
6.07
9.55
0.608
2.9662
1.808659
2.27
3.067307
CdSeS
Cd
SeS
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
-2
1.64
6.07
9.55
0.608
3.0004
1.829512
2.3
3.078668
CdSeS
Cd
SeS
Cd
0
int_5
M_i_S_site
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
-1
-2
1.64
6.07
9.55
0.608
3.1828
1.940732
2.46
3.119279
CdSeS
Cd
SeS
Cd
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
-2
1.64
6.07
9.55
0.608
3.16
1.926829
2.44
3.128381
CdSeS
Cd
SeS
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
1.64
6.07
9.55
0.608
3.103
1.892073
2.39
3.130113
CdSeS
Cd
SeS
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
1.64
6.07
9.55
0.608
3.1942
1.947683
2.47
3.143592
CdSeS
Cd
SeS
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
-1
-2
1.64
6.07
9.55
0.608
2.875
1.753049
2.19
3.164198
CdSeS
Cd
SeS
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
-1
-2
1.64
6.07
9.55
0.608
3.3082
2.017195
2.57
3.26106
CdSeS
Cd
SeS
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
-1
-2
1.64
6.07
9.55
0.608
3.4678
2.114512
2.71
3.314475
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
1
1.34
6.63
10.6
0.508
-0.4206
-0.313881
-0.65
-0.381238
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
1
1.34
6.63
10.6
0.508
-0.4434
-0.330896
-0.67
-0.358045
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
1
1.34
6.63
10.6
0.508
-0.318
-0.237313
-0.56
-0.357542
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
1
1.34
6.63
10.6
0.508
-0.3066
-0.228806
-0.55
-0.285421
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
1
1.34
6.63
10.6
0.508
-0.09
-0.067164
-0.36
-0.274373
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
1
1.34
6.63
10.6
0.508
-0.2838
-0.211791
-0.53
-0.271464
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
1
1.34
6.63
10.6
0.508
-0.2382
-0.177761
-0.49
-0.257482
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
2
1
1.34
6.63
10.6
0.508
-0.1926
-0.143731
-0.45
-0.227859
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
1
1.34
6.63
10.6
0.508
-0.0786
-0.058657
-0.35
-0.227654
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
1
1.34
6.63
10.6
0.508
-0.1128
-0.084179
-0.38
-0.208507
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
1
1.34
6.63
10.6
0.508
-0.1128
-0.084179
-0.38
-0.199356
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
1
1.34
6.63
10.6
0.508
-0.1356
-0.101194
-0.4
-0.191277
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
1
1.34
6.63
10.6
0.508
-0.1584
-0.118209
-0.42
-0.179546
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
1
1.34
6.63
10.6
0.508
-0.2724
-0.203284
-0.52
-0.16687
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
2
1
1.34
6.63
10.6
0.508
-0.0216
-0.016119
-0.3
-0.16447
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
1
1.34
6.63
10.6
0.508
-0.2268
-0.169254
-0.48
-0.13907
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
1
0
1.34
6.63
10.6
0.508
-0.1356
-0.101194
-0.4
-0.105822
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
0
1.34
6.63
10.6
0.508
-0.0102
-0.007612
-0.29
-0.105332
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
0
1.34
6.63
10.6
0.508
-0.0444
-0.033134
-0.32
-0.099762
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
0
1.34
6.63
10.6
0.508
0.0582
0.043433
-0.23
-0.012131
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
0
1.34
6.63
10.6
0.508
0.0696
0.05194
-0.22
0.01229
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
1
1.34
6.63
10.6
0.508
0.2406
0.179552
-0.07
0.024223
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
1
0
1.34
6.63
10.6
0.508
0.0468
0.034925
-0.24
0.045016
CdTe
Cd
Te
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
1.34
6.63
10.6
0.508
0.3774
0.281642
0.05
0.068054
CdTe
Cd
Te
Tc
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
0.4686
0.349701
0.13
0.125109
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
2
1
1.34
6.63
10.6
0.508
-0.0102
-0.007612
-0.29
0.169259
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
0
-1
1.34
6.63
10.6
0.508
0.3546
0.264627
0.03
0.171008
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
0
-1
1.34
6.63
10.6
0.508
0.2292
0.171045
-0.08
0.172542
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
2
1
1.34
6.63
10.6
0.508
0.081
0.060448
-0.21
0.195009
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
1
1.34
6.63
10.6
0.508
0.1152
0.08597
-0.18
0.199458
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
0
1.34
6.63
10.6
0.508
0.3432
0.256119
0.02
0.248675
CdTe
Cd
Te
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
1.34
6.63
10.6
0.508
0.537
0.400746
0.19
0.3295
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
0
-1
1.34
6.63
10.6
0.508
0.4914
0.366716
0.15
0.34651
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
1
0
1.34
6.63
10.6
0.508
0.1836
0.137015
-0.12
0.352586
CdTe
Cd
Te
Ti
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
0.1038
0.077463
-0.19
0.423912
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
0
1.34
6.63
10.6
0.508
0.5028
0.375224
0.16
0.426301
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
1
1.34
6.63
10.6
0.508
0.3432
0.256119
0.02
0.444925
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
1
1.34
6.63
10.6
0.508
0.5712
0.426269
0.22
0.465331
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
1
1.34
6.63
10.6
0.508
0.0582
0.043433
-0.23
0.482377
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
2
1
1.34
6.63
10.6
0.508
0.366
0.273134
0.04
0.516364
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
0
1.34
6.63
10.6
0.508
0.651
0.485821
0.29
0.593321
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
0
1.34
6.63
10.6
0.508
0.3888
0.290149
0.06
0.686265
CdTe
Cd
Te
In
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
0.6282
0.468806
0.27
0.710335
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
1
1.34
6.63
10.6
0.508
0.6738
0.502836
0.31
0.715376
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
0
-1
1.34
6.63
10.6
0.508
0.6168
0.460299
0.26
0.728019
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
1
1.34
6.63
10.6
0.508
0.5712
0.426269
0.22
0.74049
CdTe
Cd
Te
In
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
0.8562
0.638955
0.47
0.78914
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
2
1
1.34
6.63
10.6
0.508
0.7194
0.536866
0.35
0.798326