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
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.0093
1.467951
2.32
3.154921
CdS
Cd
S
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
0
-1
2.05
5.94
8.9
0.6515
3.0435
1.484634
2.35
3.155863
CdS
Cd
S
Li
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
2.05
5.94
8.9
0.6515
2.8839
1.40678
2.21
3.190607
CdS
Cd
S
Br
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
2.05
5.94
8.9
0.6515
2.9409
1.434585
2.26
3.216472
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.0093
1.467951
2.32
3.222602
CdS
Cd
S
I
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
2.05
5.94
8.9
0.6515
2.9979
1.46239
2.31
3.24958
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.1119
1.518
2.41
3.285096
CdS
Cd
S
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
-1
-2
2.05
5.94
8.9
0.6515
3.3399
1.62922
2.61
3.306144
CdS
Cd
S
Rb
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
2.05
5.94
8.9
0.6515
3.0777
1.501317
2.38
3.309797
CdS
Cd
S
Zr
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
2.05
5.94
8.9
0.6515
3.5337
1.723756
2.78
3.329958
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.4197
1.668146
2.68
3.365826
CdS
Cd
S
In
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
2.05
5.94
8.9
0.6515
3.6363
1.773805
2.87
3.367056
CdS
Cd
S
V
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
2.05
5.94
8.9
0.6515
3.2259
1.57361
2.51
3.377481
CdS
Cd
S
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
0
-1
2.05
5.94
8.9
0.6515
3.3399
1.62922
2.61
3.400617
CdS
Cd
S
Pt
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
2.05
5.94
8.9
0.6515
3.2943
1.606976
2.57
3.474815
CdS
Cd
S
Se
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
2.05
5.94
8.9
0.6515
3.2487
1.584732
2.53
3.476467
CdS
Cd
S
Ti
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
2.05
5.94
8.9
0.6515
3.4083
1.662585
2.67
3.520243
CdS
Cd
S
Be
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
2.05
5.94
8.9
0.6515
3.4197
1.668146
2.68
3.5359
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.5451
1.729317
2.79
3.601003
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.5793
1.746
2.82
3.616671
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.5223
1.718195
2.77
3.636916
CdS
Cd
S
Na
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
2.05
5.94
8.9
0.6515
3.6705
1.790488
2.9
3.637597
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.8073
1.85722
3.02
3.67174
CdS
Cd
S
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
-1
-2
2.05
5.94
8.9
0.6515
3.5565
1.734878
2.8
3.704342
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.8415
1.873902
3.05
3.762398
CdS
Cd
S
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
-1
-2
2.05
5.94
8.9
0.6515
3.8871
1.896146
3.09
3.766923
CdS
Cd
S
Li
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
2.05
5.94
8.9
0.6515
3.8301
1.868341
3.04
3.772494
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.8529
1.879463
3.06
3.79238
CdS
Cd
S
Br
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
2.05
5.94
8.9
0.6515
3.9327
1.91839
3.13
3.803037
CdS
Cd
S
I
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
2.05
5.94
8.9
0.6515
3.9897
1.946195
3.18
3.839415
CdS
Cd
S
Rb
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
2.05
5.94
8.9
0.6515
4.0809
1.990683
3.26
3.948477
CdS
Cd
S
Ti
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
2.05
5.94
8.9
0.6515
3.8871
1.896146
3.09
4.021577
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
2
1
1.41
6.21
10.2
0.5954
-0.229
-0.162411
-0.55
-0.490845
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
2
1
1.41
6.21
10.2
0.5954
-0.1834
-0.130071
-0.51
-0.436901
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
2
1
1.41
6.21
10.2
0.5954
-0.1834
-0.130071
-0.51
-0.427593
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
1
1.41
6.21
10.2
0.5954
-0.0694
-0.04922
-0.41
-0.389133
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
1
1.41
6.21
10.2
0.5954
0.0104
0.007376
-0.34
-0.351844
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
1
1.41
6.21
10.2
0.5954
0.0104
0.007376
-0.34
-0.343199
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
1
1.41
6.21
10.2
0.5954
0.0788
0.055887
-0.28
-0.323175
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
1
1.41
6.21
10.2
0.5954
0.0332
0.023546
-0.32
-0.31964
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
1
1.41
6.21
10.2
0.5954
0.0218
0.015461
-0.33
-0.304228
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
2
1
1.41
6.21
10.2
0.5954
0.0332
0.023546
-0.32
-0.26787
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
1
1.41
6.21
10.2
0.5954
0.1244
0.088227
-0.24
-0.223901
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
1
1.41
6.21
10.2
0.5954
0.2612
0.185248
-0.12
-0.180468
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
0
1.41
6.21
10.2
0.5954
0.1586
0.112482
-0.21
-0.173512
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
0
1.41
6.21
10.2
0.5954
0.2384
0.169078
-0.14
-0.0704
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
2
1
1.41
6.21
10.2
0.5954
0.1814
0.128652
-0.19
0.054661
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
0
-1
1.41
6.21
10.2
0.5954
0.5348
0.379291
0.12
0.110079
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
1
1.41
6.21
10.2
0.5954
0.512
0.363121
0.1
0.179818
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
0
1.41
6.21
10.2
0.5954
0.455
0.322695
0.05
0.206539
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
1
1.41
6.21
10.2
0.5954
0.2156
0.152908
-0.16
0.254325
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
1
1.41
6.21
10.2
0.5954
0.6032
0.427801
0.18
0.255077
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
0
1.41
6.21
10.2
0.5954
0.455
0.322695
0.05
0.26121
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
0
-1
1.41
6.21
10.2
0.5954
0.8084
0.573333
0.36
0.388334
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
0
-1
1.41
6.21
10.2
0.5954
0.8312
0.589504
0.38
0.423091
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
0
1.41
6.21
10.2
0.5954
0.7058
0.500567
0.27
0.436664
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
0
1.41
6.21
10.2
0.5954
0.7856
0.557163
0.34
0.721883
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
1
1.41
6.21
10.2
0.5954
0.7742
0.549078
0.33
0.740908
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
1
1.41
6.21
10.2
0.5954
0.4436
0.31461
0.04
0.813732
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
1
1.41
6.21
10.2
0.5954
0.683
0.484397
0.25
0.881122
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
0
1.41
6.21
10.2
0.5954
1.3328
0.945248
0.82
0.929432
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
1
0
1.41
6.21
10.2
0.5954
0.74
0.524823
0.3
1.00286
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
1
1.41
6.21
10.2
0.5954
0.8426
0.597589
0.39
1.027647
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
1
1.41
6.21
10.2
0.5954
0.9224
0.654184
0.46
1.125889
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
1
0
1.41
6.21
10.2
0.5954
1.0706
0.759291
0.59
1.135162
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
1
1.41
6.21
10.2
0.5954
0.797
0.565248
0.35
1.154362
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
0
1.41
6.21
10.2
0.5954
0.968
0.686525
0.5
1.154362
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
0
-1
1.41
6.21
10.2
0.5954
1.196
0.848227
0.7
1.17519
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
0
1.41
6.21
10.2
0.5954
1.367
0.969504
0.85
1.196361
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
1
0
1.41
6.21
10.2
0.5954
0.9224
0.654184
0.46
1.221539
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
0
-1
1.41
6.21
10.2
0.5954
1.6976
1.203972
1.14
1.299047
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
0
-1
1.41
6.21
10.2
0.5954
1.3214
0.937163
0.81
1.300308
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
1
1.41
6.21
10.2
0.5954
1.2416
0.880567
0.74
1.300712
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
0
-1
1.41
6.21
10.2
0.5954
1.5266
1.082695
0.99
1.309466
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
0
1.41
6.21
10.2
0.5954
1.367
0.969504
0.85
1.389242
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
1
0
1.41
6.21
10.2
0.5954
1.2416
0.880567
0.74
1.405874
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
0
-1
1.41
6.21
10.2
0.5954
1.9712
1.398014
1.38
1.416701
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
1
1.41
6.21
10.2
0.5954
1.31
0.929078
0.8
1.471313
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
0
1.41
6.21
10.2
0.5954
1.4012
0.993759
0.88
1.477582
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
0
-1
1.41
6.21
10.2
0.5954
1.9712
1.398014
1.38
1.477582
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
-1
-2
1.41
6.21
10.2
0.5954
1.652
1.171631
1.1
1.48192
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
0
-1
1.41
6.21
10.2
0.5954
1.6292
1.155461
1.08
1.52255
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
-1
-2
1.41
6.21
10.2
0.5954
2.0054
1.42227
1.41
1.590999
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
-1
-2
1.41
6.21
10.2
0.5954
1.7774
1.260567
1.21
1.598928
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
1
1.41
6.21
10.2
0.5954
1.4354
1.018014
0.91
1.612518
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
-1
-2
1.41
6.21
10.2
0.5954
2.0624
1.462695
1.46
1.634073
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
1
1.41
6.21
10.2
0.5954
1.7432
1.236312
1.18
1.708685
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
0
1.41
6.21
10.2
0.5954
2.1764
1.543546
1.56
1.708685
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
0
1.41
6.21
10.2
0.5954
1.595
1.131206
1.05
1.717929
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
0
1.41
6.21
10.2
0.5954
1.3442
0.953333
0.83
1.728739
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
0
-1
1.41
6.21
10.2
0.5954
1.9142
1.357589
1.33
1.756441
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
1
1.41
6.21
10.2
0.5954
1.5152
1.07461
0.98
1.764927
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
1
1.41
6.21
10.2
0.5954
1.5608
1.10695
1.02
1.76844
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
1
1.41
6.21
10.2
0.5954
1.6292
1.155461
1.08
1.770112
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
1
1.41
6.21
10.2
0.5954
1.6064
1.139291
1.06
1.800314
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
0
1.41
6.21
10.2
0.5954
1.7774
1.260567
1.21
1.82183
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
1
1.41
6.21
10.2
0.5954
1.6976
1.203972
1.14
1.881709
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
0
1.41
6.21
10.2
0.5954
1.8116
1.284823
1.24
1.951089
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
0
1.41
6.21
10.2
0.5954
1.709
1.212057
1.15
1.987471
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
0
1.41
6.21
10.2
0.5954
1.8686
1.325248
1.29
2.015628