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
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
2.05
5.94
8.9
0.6515
0.2961
0.144439
-0.06
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
-0.3765
-0.183659
-0.65
null
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
3
2
2.05
5.94
8.9
0.6515
-0.5475
-0.267073
-0.8
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
-0.5133
-0.25039
-0.77
null
CdS
Cd
S
Rh
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
2.05
5.94
8.9
0.6515
-0.1143
-0.055756
-0.42
null
CdS
Cd
S
Te
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
2.05
5.94
8.9
0.6515
0.8319
0.405805
0.41
null
CdS
Cd
S
Ir
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
2.05
5.94
8.9
0.6515
0.3189
0.155561
-0.04
null
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
3
2
2.05
5.94
8.9
0.6515
0.0339
0.016537
-0.29
null
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
3
2
2.05
5.94
8.9
0.6515
-0.4335
-0.211463
-0.7
null
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
3
2
2.05
5.94
8.9
0.6515
-0.5589
-0.272634
-0.81
null
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
3
2
2.05
5.94
8.9
0.6515
-0.3309
-0.161415
-0.61
null
CdS
Cd
S
Zn
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
2.05
5.94
8.9
0.6515
-0.3423
-0.166976
-0.62
null
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
3
2
2.05
5.94
8.9
0.6515
-0.5133
-0.25039
-0.77
null
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
3
2
2.05
5.94
8.9
0.6515
-0.4563
-0.222585
-0.72
null
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
3
2
2.05
5.94
8.9
0.6515
-0.3537
-0.172537
-0.63
null
CdS
Cd
S
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
3
2
2.05
5.94
8.9
0.6515
-0.2055
-0.100244
-0.5
null
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
3
2
2.05
5.94
8.9
0.6515
-0.3765
-0.183659
-0.65
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
-0.3423
-0.166976
-0.62
null
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
3
2
2.05
5.94
8.9
0.6515
-0.3423
-0.166976
-0.62
null
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
3
2
2.05
5.94
8.9
0.6515
-0.5589
-0.272634
-0.81
null
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
3
2
2.05
5.94
8.9
0.6515
-0.2739
-0.13361
-0.56
null
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
3
2
2.05
5.94
8.9
0.6515
-0.2625
-0.128049
-0.55
null
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
3
2
2.05
5.94
8.9
0.6515
-0.1713
-0.083561
-0.47
null
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
3
2
2.05
5.94
8.9
0.6515
1.4361
0.700537
0.94
null
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
3
2
2.05
5.94
8.9
0.6515
1.2195
0.594878
0.75
null
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
3
2
2.05
5.94
8.9
0.6515
1.5501
0.756146
1.04
null
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
3
2
2.05
5.94
8.9
0.6515
1.0713
0.522585
0.62
null
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
3
2
2.05
5.94
8.9
0.6515
1.4703
0.71722
0.97
null
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
3
2
2.05
5.94
8.9
0.6515
-0.2055
-0.100244
-0.5
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2291
2.062976
3.39
null
CdS
Cd
S
O
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
2.05
5.94
8.9
0.6515
3.4995
1.707073
2.75
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.4539
1.684829
2.71
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2177
2.057415
3.38
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.4311
1.673707
2.69
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.4995
1.707073
2.75
null
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
-2
-3
2.05
5.94
8.9
0.6515
3.7161
1.812732
2.94
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.7389
1.823854
2.96
null
CdS
Cd
S
Rh
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
2.05
5.94
8.9
0.6515
3.6021
1.757122
2.84
null
CdS
Cd
S
Te
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
2.05
5.94
8.9
0.6515
3.6363
1.773805
2.87
null
CdS
Cd
S
Ir
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
2.05
5.94
8.9
0.6515
3.6021
1.757122
2.84
null
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
-2
-3
2.05
5.94
8.9
0.6515
3.9327
1.91839
3.13
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2063
2.051854
3.37
null
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
-2
-3
2.05
5.94
8.9
0.6515
3.8301
1.868341
3.04
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.3659
2.129707
3.51
null
CdS
Cd
S
Zn
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
2.05
5.94
8.9
0.6515
3.5679
1.740439
2.81
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2063
2.051854
3.37
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2747
2.08522
3.43
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.3773
2.135268
3.52
null
CdS
Cd
S
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
-3
2.05
5.94
8.9
0.6515
3.5907
1.751561
2.83
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.3545
2.124146
3.5
null
CdS
Cd
S
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
2.05
5.94
8.9
0.6515
3.7275
1.818293
2.95
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.4229
2.157512
3.56
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.1607
2.02961
3.33
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.4685
2.179756
3.6
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.3317
2.113024
3.48
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2405
2.068537
3.4
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.1265
2.012927
3.3
null
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
-2
-3
2.05
5.94
8.9
0.6515
3.9099
1.907268
3.11
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2519
2.074098
3.41
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.2405
2.068537
3.4
null
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
-2
-3
2.05
5.94
8.9
0.6515
3.9783
1.940634
3.17
null
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
-2
-3
2.05
5.94
8.9
0.6515
4.1607
2.02961
3.33
null
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
3
2
1.41
6.21
10.2
0.5954
-0.5482
-0.388794
-0.83
null
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
3
2
1.41
6.21
10.2
0.5954
-0.6052
-0.42922
-0.88
null
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
3
2
1.41
6.21
10.2
0.5954
-0.229
-0.162411
-0.55
null
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
3
2
1.41
6.21
10.2
0.5954
-0.343
-0.243262
-0.65
null
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
3
2
1.41
6.21
10.2
0.5954
-0.3088
-0.219007
-0.62
null
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
3
2
1.41
6.21
10.2
0.5954
-0.3316
-0.235177
-0.64
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
3
2
1.41
6.21
10.2
0.5954
-0.3772
-0.267518
-0.68
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
3
2
1.41
6.21
10.2
0.5954
-0.1948
-0.138156
-0.52
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
3
2
1.41
6.21
10.2
0.5954
-0.5938
-0.421135
-0.87
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
3
2
1.41
6.21
10.2
0.5954
0.0446
0.031631
-0.31
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
3
2
1.41
6.21
10.2
0.5954
0.4094
0.290355
0.01
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
3
2
1.41
6.21
10.2
0.5954
-0.457
-0.324113
-0.75
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
3
2
1.41
6.21
10.2
0.5954
-0.172
-0.121986
-0.5
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
3
2
1.41
6.21
10.2
0.5954
-0.4342
-0.307943
-0.73
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
3
2
1.41
6.21
10.2
0.5954
-0.4342
-0.307943
-0.73
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
3
2
1.41
6.21
10.2
0.5954
-0.2746
-0.194752
-0.59
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
3
2
1.41
6.21
10.2
0.5954
-0.3772
-0.267518
-0.68
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
3
2
1.41
6.21
10.2
0.5954
0.0104
0.007376
-0.34
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
3
2
1.41
6.21
10.2
0.5954
-0.2974
-0.210922
-0.61
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
3
2
1.41
6.21
10.2
0.5954
-0.4114
-0.291773
-0.71
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
3
2
1.41
6.21
10.2
0.5954
-0.3658
-0.259433
-0.67
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
3
2
1.41
6.21
10.2
0.5954
-0.1378
-0.09773
-0.47
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
3
2
1.41
6.21
10.2
0.5954
-0.2404
-0.170496
-0.56
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
3
2
1.41
6.21
10.2
0.5954
-0.3544
-0.251348
-0.66
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
3
2
1.41
6.21
10.2
0.5954
-0.286
-0.202837
-0.6
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
3
2
1.41
6.21
10.2
0.5954
-0.3202
-0.227092
-0.63
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
3
2
1.41
6.21
10.2
0.5954
-0.2974
-0.210922
-0.61
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
3
2
1.41
6.21
10.2
0.5954
0.8198
0.581418
0.37
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
3
2
1.41
6.21
10.2
0.5954
1.4582
1.034184
0.93
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
3
2
1.41
6.21
10.2
0.5954
1.31
0.929078
0.8
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
3
2
1.41
6.21
10.2
0.5954
-0.2632
-0.186667
-0.58
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
3
2
1.41
6.21
10.2
0.5954
-0.2518
-0.178582
-0.57
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
3
2
1.41
6.21
10.2
0.5954
1.2074
0.856312
0.71
null
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
-3
1.41
6.21
10.2
0.5954
3.1112
2.206525
2.38
null
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
-3
1.41
6.21
10.2
0.5954
3.0542
2.166099
2.33
null
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
-3
1.41
6.21
10.2
0.5954
3.0884
2.190355
2.36
null
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
-3
1.41
6.21
10.2
0.5954
3.2594
2.311631
2.51
null
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
-3
1.41
6.21
10.2
0.5954
3.6926
2.618865
2.89
null