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
CdSe
Cd
Se
Si
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
-3
1.41
6.21
10.2
0.5954
2.9174
2.069078
2.21
null
CdSe
Cd
Se
Pb
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
1.41
6.21
10.2
0.5954
3.7838
2.683546
2.97
null
CdSe
Cd
Se
Ge
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
-3
1.41
6.21
10.2
0.5954
2.9288
2.077163
2.22
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.4076
2.416738
2.64
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.02
2.141844
2.3
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.0086
2.133759
2.29
null
CdSe
Cd
Se
Ru
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
1.41
6.21
10.2
0.5954
3.134
2.222695
2.4
null
CdSe
Cd
Se
Ni
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
1.41
6.21
10.2
0.5954
3.704
2.62695
2.9
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.2708
2.319716
2.52
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.2366
2.295461
2.49
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.1112
2.206525
2.38
null
CdSe
Cd
Se
Au
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
1.41
6.21
10.2
0.5954
3.3848
2.400567
2.62
null
CdSe
Cd
Se
Hf
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
-3
1.41
6.21
10.2
0.5954
3.191
2.263121
2.45
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.7838
2.683546
2.97
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.7724
2.675461
2.96
null
CdSe
Cd
Se
Co
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
1.41
6.21
10.2
0.5954
3.7838
2.683546
2.97
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.6698
2.602695
2.87
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.3734
2.392482
2.61
null
CdSe
Cd
Se
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
-3
1.41
6.21
10.2
0.5954
3.2594
2.311631
2.51
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.8066
2.699716
2.99
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.8408
2.723972
3.02
null
CdSe
Cd
Se
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
-2
-3
1.41
6.21
10.2
0.5954
3.8522
2.732057
3.03
null
CdSe
Cd
Se
Ca
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
-3
1.41
6.21
10.2
0.5954
3.5102
2.489504
2.73
null
CdSe
Cd
Se
B
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
-3
1.41
6.21
10.2
0.5954
3.6242
2.570355
2.83
null
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
3.419
2.424823
2.65
null
CdSe
Cd
Se
Sr
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
-3
1.41
6.21
10.2
0.5954
3.9092
2.772482
3.08
null
CdSe
Cd
Se
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
-2
-3
1.41
6.21
10.2
0.5954
3.8408
2.723972
3.02
null
CdSe
Cd
Se
La
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
-3
1.41
6.21
10.2
0.5954
3.9434
2.796738
3.11
null
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
3
2
1.64
6.07
9.55
0.608
-0.5678
-0.34622
-0.83
null
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
3
2
1.64
6.07
9.55
0.608
-0.431
-0.262805
-0.71
null
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
3
2
1.64
6.07
9.55
0.608
-0.374
-0.228049
-0.66
null
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
3
2
1.64
6.07
9.55
0.608
-0.431
-0.262805
-0.71
null
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
3
2
1.64
6.07
9.55
0.608
-0.4196
-0.255854
-0.7
null
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
3
2
1.64
6.07
9.55
0.608
-0.4082
-0.248902
-0.69
null
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
3
2
1.64
6.07
9.55
0.608
-0.4424
-0.269756
-0.72
null
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
3
2
1.64
6.07
9.55
0.608
-0.6248
-0.380976
-0.88
null
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
3
2
1.64
6.07
9.55
0.608
-0.7958
-0.485244
-1.03
null
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
3
2
1.64
6.07
9.55
0.608
-0.4994
-0.304512
-0.77
null
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
3
2
1.64
6.07
9.55
0.608
-0.1346
-0.082073
-0.45
null
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
3
2
1.64
6.07
9.55
0.608
-0.3626
-0.221098
-0.65
null
CdSeS
Cd
SeS
S
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
3
2
1.64
6.07
9.55
0.608
-0.488
-0.297561
-0.76
null
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
3
2
1.64
6.07
9.55
0.608
-0.3398
-0.207195
-0.63
null
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
3
2
1.64
6.07
9.55
0.608
-0.2942
-0.17939
-0.59
null
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
3
2
1.64
6.07
9.55
0.608
-0.6704
-0.40878
-0.92
null
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
3
2
1.64
6.07
9.55
0.608
-0.602
-0.367073
-0.86
null
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
3
2
1.64
6.07
9.55
0.608
-0.4082
-0.248902
-0.69
null
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
3
2
1.64
6.07
9.55
0.608
-0.3626
-0.221098
-0.65
null
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
3
2
1.64
6.07
9.55
0.608
-0.2714
-0.165488
-0.57
null
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
3
2
1.64
6.07
9.55
0.608
-0.3626
-0.221098
-0.65
null
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
3
2
1.64
6.07
9.55
0.608
-0.4082
-0.248902
-0.69
null
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
-2
-3
1.64
6.07
9.55
0.608
3.8326
2.336951
3.03
null
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
-3
1.64
6.07
9.55
0.608
3.958
2.413415
3.14
null
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
-3
1.64
6.07
9.55
0.608
3.9694
2.420366
3.15
null
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
-3
1.64
6.07
9.55
0.608
3.9352
2.399512
3.12
null
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
-2
-3
1.64
6.07
9.55
0.608
3.9238
2.392561
3.11
null
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
-3
1.64
6.07
9.55
0.608
3.1144
1.899024
2.4
null
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
-3
1.64
6.07
9.55
0.608
3.4906
2.128415
2.73
null
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
-2
-3
1.64
6.07
9.55
0.608
3.2626
1.98939
2.53
null
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
-2
-3
1.64
6.07
9.55
0.608
3.3196
2.024146
2.58
null
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
-2
-3
1.64
6.07
9.55
0.608
2.9776
1.81561
2.28
null
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
-2
-3
1.64
6.07
9.55
0.608
2.875
1.753049
2.19
null
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
-2
-3
1.64
6.07
9.55
0.608
3.2056
1.954634
2.48
null
CdSeS
Cd
SeS
S
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
-3
1.64
6.07
9.55
0.608
3.0232
1.843415
2.32
null
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
-2
-3
1.64
6.07
9.55
0.608
3.0346
1.850366
2.33
null
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
-2
-3
1.64
6.07
9.55
0.608
2.9662
1.808659
2.27
null
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
-2
-3
1.64
6.07
9.55
0.608
3.7414
2.281341
2.95
null
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
-2
-3
1.64
6.07
9.55
0.608
3.0004
1.829512
2.3
null
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
-2
-3
1.64
6.07
9.55
0.608
3.9466
2.406463
3.13
null
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
-2
-3
1.64
6.07
9.55
0.608
3.1144
1.899024
2.4
null
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
-2
-3
1.64
6.07
9.55
0.608
3.0916
1.885122
2.38
null
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
-2
-3
1.64
6.07
9.55
0.608
3.1144
1.899024
2.4
null
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
-2
-3
1.64
6.07
9.55
0.608
3.0118
1.836463
2.31
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
3
2
1.34
6.63
10.6
0.508
1.0956
0.817612
0.68
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
3
2
1.34
6.63
10.6
0.508
-0.7854
-0.586119
-0.97
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
3
2
1.34
6.63
10.6
0.508
-0.717
-0.535075
-0.91
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
3
2
1.34
6.63
10.6
0.508
-0.7284
-0.543582
-0.92
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
3
2
1.34
6.63
10.6
0.508
-0.7398
-0.55209
-0.93
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
3
2
1.34
6.63
10.6
0.508
-0.7056
-0.526567
-0.9
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
3
2
1.34
6.63
10.6
0.508
-0.6486
-0.48403
-0.85
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
3
2
1.34
6.63
10.6
0.508
-0.6828
-0.509552
-0.88
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
3
2
1.34
6.63
10.6
0.508
-0.66
-0.492537
-0.86
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
3
2
1.34
6.63
10.6
0.508
-0.6372
-0.475522
-0.84
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
3
2
1.34
6.63
10.6
0.508
-0.7056
-0.526567
-0.9
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
3
2
1.34
6.63
10.6
0.508
-0.6486
-0.48403
-0.85
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
3
2
1.34
6.63
10.6
0.508
-0.6714
-0.501045
-0.87
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
3
2
1.34
6.63
10.6
0.508
-0.6258
-0.467015
-0.83
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
3
2
1.34
6.63
10.6
0.508
-0.7398
-0.55209
-0.93
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
3
2
1.34
6.63
10.6
0.508
-0.5916
-0.441493
-0.8
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
3
2
1.34
6.63
10.6
0.508
-0.5916
-0.441493
-0.8
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
3
2
1.34
6.63
10.6
0.508
-0.6486
-0.48403
-0.85
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
3
2
1.34
6.63
10.6
0.508
-0.6258
-0.467015
-0.83
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
3
2
1.34
6.63
10.6
0.508
-0.6144
-0.458507
-0.82
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
3
2
1.34
6.63
10.6
0.508
-0.4548
-0.339403
-0.68
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
3
2
1.34
6.63
10.6
0.508
-0.6144
-0.458507
-0.82
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
3
2
1.34
6.63
10.6
0.508
-0.7512
-0.560597
-0.94
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
3
2
1.34
6.63
10.6
0.508
-0.6258
-0.467015
-0.83
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
3
2
1.34
6.63
10.6
0.508
-0.6372
-0.475522
-0.84
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
3
2
1.34
6.63
10.6
0.508
-0.6144
-0.458507
-0.82
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
3
2
1.34
6.63
10.6
0.508
-0.6714
-0.501045
-0.87
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
3
2
1.34
6.63
10.6
0.508
-0.6372
-0.475522
-0.84
null