Datasets:
foundry-ml
/
semiconductor_defectlevels_v1-1

Dataset card Data Studio Files
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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
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
1.41
6.21
10.2
0.5954
2.4842
1.761844
1.83
2.025161
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
1
0
1.41
6.21
10.2
0.5954
1.8572
1.317163
1.28
2.038976
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
1
0
1.41
6.21
10.2
0.5954
1.8914
1.341418
1.31
2.065476
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
1
0
1.41
6.21
10.2
0.5954
1.9712
1.398014
1.38
2.083754
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
1
1.41
6.21
10.2
0.5954
1.823
1.292908
1.25
2.097003
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
1
0
1.41
6.21
10.2
0.5954
1.9712
1.398014
1.38
2.103713
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
0
-1
1.41
6.21
10.2
0.5954
2.0966
1.48695
1.49
2.110922
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
0
-1
1.41
6.21
10.2
0.5954
2.3816
1.689078
1.74
2.165115
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
0
-1
1.41
6.21
10.2
0.5954
2.1878
1.551631
1.57
2.224132
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
1
0
1.41
6.21
10.2
0.5954
2.051
1.45461
1.45
2.228272
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
1
1.41
6.21
10.2
0.5954
2.1536
1.527376
1.54
2.246374
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
1
0
1.41
6.21
10.2
0.5954
2.1536
1.527376
1.54
2.246374
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
-1
-2
1.41
6.21
10.2
0.5954
2.7806
1.972057
2.09
2.247096
CdSe
Cd
Se
Pd
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
1.41
6.21
10.2
0.5954
2.1764
1.543546
1.56
2.274217
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
0
-1
1.41
6.21
10.2
0.5954
2.1194
1.503121
1.51
2.287858
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
1
0
1.41
6.21
10.2
0.5954
2.1536
1.527376
1.54
2.309321
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
0
-1
1.41
6.21
10.2
0.5954
2.2676
1.608227
1.64
2.316724
CdSe
Cd
Se
Os
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
1.41
6.21
10.2
0.5954
2.0396
1.446525
1.44
2.322448
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
1
0
1.41
6.21
10.2
0.5954
1.9826
1.406099
1.39
2.337534
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
0
-1
1.41
6.21
10.2
0.5954
2.7122
1.923546
2.03
2.337534
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
-1
-2
1.41
6.21
10.2
0.5954
2.5298
1.794184
1.87
2.345629
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
0
-1
1.41
6.21
10.2
0.5954
2.4614
1.745674
1.81
2.383634
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
0
-1
1.41
6.21
10.2
0.5954
2.6438
1.875035
1.97
2.389505
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
0
-1
1.41
6.21
10.2
0.5954
2.3018
1.632482
1.67
2.402263
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
1
0
1.41
6.21
10.2
0.5954
2.2448
1.592057
1.62
2.412564
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
1
0
1.41
6.21
10.2
0.5954
2.2448
1.592057
1.62
2.467068
CdSe
Cd
Se
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
-2
1.41
6.21
10.2
0.5954
2.4386
1.729504
1.79
2.517256
CdSe
Cd
Se
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
1.41
6.21
10.2
0.5954
2.4728
1.753759
1.82
2.543975
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
0
-1
1.41
6.21
10.2
0.5954
2.4614
1.745674
1.81
2.567506
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
-1
-2
1.41
6.21
10.2
0.5954
2.45
1.737589
1.8
2.567851
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
-1
-2
1.41
6.21
10.2
0.5954
2.7236
1.931631
2.04
2.597213
CdSe
Cd
Se
Cl
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
1.41
6.21
10.2
0.5954
2.6096
1.85078
1.94
2.61852
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
0
-1
1.41
6.21
10.2
0.5954
2.6438
1.875035
1.97
2.626965
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
-1
-2
1.41
6.21
10.2
0.5954
2.6438
1.875035
1.97
2.631184
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
0
-1
1.41
6.21
10.2
0.5954
2.4842
1.761844
1.83
2.654311
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
0
-1
1.41
6.21
10.2
0.5954
2.4272
1.721418
1.78
2.654572
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
0
-1
1.41
6.21
10.2
0.5954
2.678
1.899291
2
2.65775
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
0
-1
1.41
6.21
10.2
0.5954
2.45
1.737589
1.8
2.669407
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
-1
-2
1.41
6.21
10.2
0.5954
2.7692
1.963972
2.08
2.692693
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
0
-1
1.41
6.21
10.2
0.5954
2.4956
1.769929
1.84
2.69638
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
0
-1
1.41
6.21
10.2
0.5954
2.5982
1.842695
1.93
2.748694
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
-1
-2
1.41
6.21
10.2
0.5954
2.9858
2.117589
2.27
2.763499
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
1
0
1.41
6.21
10.2
0.5954
2.6552
1.883121
1.98
2.782615
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
-1
-2
1.41
6.21
10.2
0.5954
2.621
1.858865
1.95
2.806171
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
-1
-2
1.41
6.21
10.2
0.5954
2.963
2.101418
2.25
2.859767
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
-1
-2
1.41
6.21
10.2
0.5954
2.9744
2.109504
2.26
2.878046
CdSe
Cd
Se
Pd
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
1.41
6.21
10.2
0.5954
2.7806
1.972057
2.09
2.950342
CdSe
Cd
Se
Os
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
1.41
6.21
10.2
0.5954
2.564
1.81844
1.9
2.960238
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
-1
-2
1.41
6.21
10.2
0.5954
2.8376
2.012482
2.14
2.960269
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
0
-1
1.41
6.21
10.2
0.5954
3.0542
2.166099
2.33
3.023627
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
-1
-2
1.41
6.21
10.2
0.5954
2.8946
2.052908
2.19
3.029261
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
-1
-2
1.41
6.21
10.2
0.5954
3.0428
2.158014
2.32
3.049482
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
-1
-2
1.41
6.21
10.2
0.5954
3.077
2.18227
2.35
3.076797
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
-1
-2
1.41
6.21
10.2
0.5954
3.0656
2.174184
2.34
3.084682
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
-1
-2
1.41
6.21
10.2
0.5954
3.0428
2.158014
2.32
3.088952
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
0
-1
1.41
6.21
10.2
0.5954
3.0998
2.19844
2.37
3.08928
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
0
-1
1.41
6.21
10.2
0.5954
3.1454
2.23078
2.41
3.107863
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
-1
-2
1.41
6.21
10.2
0.5954
3.3164
2.352057
2.56
3.249782
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
-1
-2
1.41
6.21
10.2
0.5954
3.3506
2.376312
2.59
3.265997
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
-1
-2
1.41
6.21
10.2
0.5954
3.3506
2.376312
2.59
3.285675
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
-1
-2
1.41
6.21
10.2
0.5954
3.476
2.465248
2.7
3.297885
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
-1
-2
1.41
6.21
10.2
0.5954
3.419
2.424823
2.65
3.319158
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
-1
-2
1.41
6.21
10.2
0.5954
3.6014
2.554184
2.81
3.427102
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
-1
-2
1.41
6.21
10.2
0.5954
3.5558
2.521844
2.77
3.483392
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
1
1.64
6.07
9.55
0.608
-0.4538
-0.276707
-0.73
-0.687533
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
1
1.64
6.07
9.55
0.608
-0.3056
-0.186341
-0.6
-0.626871
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
1
1.64
6.07
9.55
0.608
-0.26
-0.158537
-0.56
-0.602302
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
1
1.64
6.07
9.55
0.608
-0.2144
-0.130732
-0.52
-0.56795
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
0
1.64
6.07
9.55
0.608
-0.089
-0.054268
-0.41
-0.409251
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
1
1.64
6.07
9.55
0.608
-0.0776
-0.047317
-0.4
-0.199126
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
1
1.64
6.07
9.55
0.608
0.2302
0.140366
-0.13
-0.107202
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
1
1.64
6.07
9.55
0.608
0.025
0.015244
-0.31
0.094828
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
1
1.64
6.07
9.55
0.608
0.0478
0.029146
-0.29
0.23019
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
1
1.64
6.07
9.55
0.608
0.5722
0.348902
0.17
0.292006
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
1
1.64
6.07
9.55
0.608
0.0706
0.043049
-0.27
0.315459
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
0
1.64
6.07
9.55
0.608
0.7318
0.44622
0.31
0.315459
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
1
1.64
6.07
9.55
0.608
0.424
0.258537
0.04
0.326289
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
0
1.64
6.07
9.55
0.608
0.4354
0.265488
0.05
0.355637
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
0
1.64
6.07
9.55
0.608
0.6406
0.39061
0.23
0.450729
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
0
1.64
6.07
9.55
0.608
0.5608
0.341951
0.16
0.467182
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
1
1.64
6.07
9.55
0.608
0.6862
0.418415
0.27
0.495939
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
1
0
1.64
6.07
9.55
0.608
0.6862
0.418415
0.27
0.495939
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
0
-1
1.64
6.07
9.55
0.608
1.0396
0.633902
0.58
0.597634
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
1
1.64
6.07
9.55
0.608
0.139
0.084756
-0.21
0.616022
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
0
1.64
6.07
9.55
0.608
1.1536
0.703415
0.68
0.616022
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
0
1.64
6.07
9.55
0.608
0.937
0.571341
0.49
0.787577
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
0
1.64
6.07
9.55
0.608
0.8572
0.522683
0.42
0.814428
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
1
1.64
6.07
9.55
0.608
0.994
0.606098
0.54
0.833553
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
0
1.64
6.07
9.55
0.608
1.0852
0.661707
0.62
0.833553
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
0
-1
1.64
6.07
9.55
0.608
1.3132
0.800732
0.82
0.867723
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
0
-1
1.64
6.07
9.55
0.608
1.0966
0.668659
0.63
0.923897
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
0
-1
1.64
6.07
9.55
0.608
1.2106
0.738171
0.73
1.007014
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
1
1.64
6.07
9.55
0.608
0.2872
0.175122
-0.08
1.12996
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
0
1.64
6.07
9.55
0.608
1.5412
0.939756
1.02
1.12996
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
0
-1
1.64
6.07
9.55
0.608
1.3588
0.828537
0.86
1.185478
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
1
1.64
6.07
9.55
0.608
0.4354
0.265488
0.05
1.232933
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
0
1.64
6.07
9.55
0.608
2.3506
1.433293
1.73
1.232933
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
1
1.64
6.07
9.55
0.608
1.279
0.779878
0.79
1.412992
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
0
-1
1.64
6.07
9.55
0.608
1.507
0.918902
0.99
1.51662
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
-1
-2
1.64
6.07
9.55
0.608
1.963
1.196951
1.39
1.529029