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
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
1.3068
1.08
0.83
1.137827
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
1.1814
0.976364
0.72
1.146277
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.1016
0.910413
0.65
1.157945
CdTeSe
Cd
TeSe
Cd
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
1.21
6.42
10.4
0.53
1.1928
0.985785
0.73
1.171468
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
1.5234
1.259008
1.02
1.191906
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.6146
1.33438
1.1
1.209446
CdTeSe
Cd
TeSe
Se
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
-2
1.21
6.42
10.4
0.53
1.5918
1.315537
1.08
1.347883
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.2384
1.023471
0.77
1.36484
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.5234
1.259008
1.02
1.36484
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
1.683
1.390909
1.16
1.422465
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.2498
1.032893
0.78
1.429495
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.4778
1.221322
0.98
1.431383
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.8882
1.560496
1.34
1.431383
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.3182
1.089421
0.84
1.45375
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.5804
1.306116
1.07
1.580752
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.4664
1.211901
0.97
1.589591
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.5918
1.315537
1.08
1.594472
CdTeSe
Cd
TeSe
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
1
0
1.21
6.42
10.4
0.53
1.4778
1.221322
0.98
1.597029
CdTeSe
Cd
TeSe
Al
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
1.21
6.42
10.4
0.53
1.455
1.202479
0.96
1.602142
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.5804
1.306116
1.07
1.672882
CdTeSe
Cd
TeSe
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
-1
-2
1.21
6.42
10.4
0.53
1.968
1.626446
1.41
1.674353
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
1.8198
1.503967
1.28
1.722577
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
1.8882
1.560496
1.34
1.753376
CdTeSe
Cd
TeSe
Cd
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
1.21
6.42
10.4
0.53
1.6944
1.400331
1.17
1.77499
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.74
1.438017
1.21
1.787296
CdTeSe
Cd
TeSe
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
-1
-2
1.21
6.42
10.4
0.53
1.9338
1.598182
1.38
1.807554
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
2.253
1.861983
1.66
1.807795
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
2.5038
2.069256
1.88
1.827219
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.8198
1.503967
1.28
1.8337
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
1.74
1.438017
1.21
1.835115
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.9794
1.635868
1.42
1.854214
CdTeSe
Cd
TeSe
Te
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
1.21
6.42
10.4
0.53
2.0022
1.654711
1.44
1.924039
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.9452
1.607603
1.39
1.958402
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.139
1.767769
1.56
2.102481
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
1.9908
1.645289
1.43
2.111753
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.1162
1.748926
1.54
2.124474
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.1846
1.805455
1.6
2.132781
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.2758
1.880826
1.68
2.147444
CdTeSe
Cd
TeSe
Al
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
1.21
6.42
10.4
0.53
2.025
1.673554
1.46
2.208852
CdTeSe
Cd
TeSe
Cd
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
0
-1
1.21
6.42
10.4
0.53
2.2416
1.852562
1.65
2.220845
CdTeSe
Cd
TeSe
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
0
-1
1.21
6.42
10.4
0.53
2.0706
1.71124
1.5
2.224447
CdTeSe
Cd
TeSe
Cd
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
-2
1.21
6.42
10.4
0.53
2.2188
1.833719
1.63
2.277432
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.1732
1.796033
1.59
2.299241
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.4468
2.022149
1.83
2.333834
CdTeSe
Cd
TeSe
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
-1
-2
1.21
6.42
10.4
0.53
2.3328
1.927934
1.73
2.448328
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.595
2.144628
1.96
2.507254
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.595
2.144628
1.96
2.507254
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.538
2.097521
1.91
2.566854
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.6064
2.15405
1.97
2.591422
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.652
2.191736
2.01
2.612805
CdTeSe
Cd
TeSe
Cd
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
-2
1.21
6.42
10.4
0.53
2.6406
2.182314
2
2.614811
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.6178
2.163471
1.98
2.627484
CdTeSe
Cd
TeSe
Al
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
1.21
6.42
10.4
0.53
2.6748
2.210579
2.03
2.693037
CdTeSe
Cd
TeSe
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
-1
-2
1.21
6.42
10.4
0.53
2.6862
2.22
2.04
2.708441
CdTeSe
Cd
TeSe
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
1.21
6.42
10.4
0.53
2.8344
2.342479
2.17
2.797277
CdTeSe
Cd
TeSe
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
-1
-2
1.21
6.42
10.4
0.53
2.5038
2.069256
1.88
2.807167
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
5
4
1.52
5.63
12.91
0.643504
-1.283719
-0.844552
-1.50388
-1.4556
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
5
4
1.52
5.63
12.91
0.643504
-1.231963
-0.810502
-1.45848
-1.43981
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
5
4
1.52
5.63
12.91
0.643504
-1.327621
-0.873435
-1.54239
-1.36153
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
5
4
1.52
5.63
12.91
0.643504
-1.09432
-0.719947
-1.33774
-1.34438
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
4
3
1.52
5.63
12.91
0.643504
-0.877845
-0.57753
-1.14785
-1.09066
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
4
3
1.52
5.63
12.91
0.643504
-0.826009
-0.543427
-1.10238
-1.06363
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
4
3
1.52
5.63
12.91
0.643504
-0.714038
-0.469762
-1.00416
-0.98364
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
4
3
1.52
5.63
12.91
0.643504
-1.035051
-0.680955
-1.28575
-0.87596
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3
2
1.52
5.63
12.91
0.643504
-0.468243
-0.308055
-0.78855
-0.81447
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.52
5.63
12.91
0.643504
-0.518107
-0.34086
-0.83229
-0.79803
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3
2
1.52
5.63
12.91
0.643504
-0.350846
-0.23082
-0.68557
-0.71386
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1.52
5.63
12.91
0.643504
-0.70876
-0.46629
-0.99953
-0.60616
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.52
5.63
12.91
0.643504
-0.061229
-0.040282
-0.43152
-0.38456
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
2
1
1.52
5.63
12.91
0.643504
-0.073883
-0.048607
-0.44262
-0.22927
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1.52
5.63
12.91
0.643504
0.305498
0.200985
-0.10983
-0.101822
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1.52
5.63
12.91
0.643504
0.292559
0.192473
-0.12118
-0.02656
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2
1
1.52
5.63
12.91
0.643504
0.257435
0.169365
-0.15199
0.3706
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2
1
1.52
5.63
12.91
0.643504
0.176051
0.115823
-0.22338
0.40395
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-1
1.52
5.63
12.91
0.643504
0.643873
0.4236
0.18699
0.42514
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.52
5.63
12.91
0.643504
1.023048
0.673058
0.5196
0.73343
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1.52
5.63
12.91
0.643504
0.687215
0.452115
0.22501
0.79634
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1.52
5.63
12.91
0.643504
0.820652
0.539903
0.34206
0.83392
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-1
1.52
5.63
12.91
0.643504
1.657298
1.090328
1.07596
2.033292
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
-1
1.52
5.63
12.91
0.643504
1.743323
1.146923
1.15142
2.08054
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
-1
1.52
5.63
12.91
0.643504
1.816784
1.195253
1.21586
2.13218
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.52
5.63
12.91
0.643504
2.019773
1.328798
1.39392
2.32164
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.52
5.63
12.91
0.643504
2.121928
1.396005
1.48353
2.37968
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-1
-2
1.52
5.63
12.91
0.643504
2.187512
1.439153
1.54106
2.43019
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-2
-3
1.52
5.63
12.91
0.643504
2.127241
1.3995
1.48819
2.46208
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-2
-3
1.52
5.63
12.91
0.643504
2.542885
1.67295
1.85279
2.70059
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-2
-3
1.52
5.63
12.91
0.643504
2.569173
1.690245
1.87585
2.71464
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-3
-4
1.52
5.63
12.91
0.643504
2.484551
1.634573
1.80162
2.74285
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-2
-3
1.52
5.63
12.91
0.643504
2.663884
1.752555
1.95893
2.77284
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-3
-4
1.52
5.63
12.91
0.643504
2.838943
1.867725
2.11249
2.85573
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-3
-4
1.52
5.63
12.91
0.643504
2.874214
1.89093
2.14343
2.95286
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-3
-4
1.52
5.63
12.91
0.643504
2.989115
1.966523
2.24422
3.04824
GaAs
Ga
As
As
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-4
-5
1.52
5.63
12.91
0.643504
3.153811
2.074875
2.38869
3.1948
GaAs
Ga
As
Ga
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-4
-5
1.52
5.63
12.91
0.643504
3.103001
2.041448
2.34412
3.22864
GaAs
Ga
As
Bi
As
5
M_As
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-4
-5
1.52
5.63
12.91
0.643504
3.1341
2.061908
2.3714
3.2451
GaAs
Ga
As
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
-4
-5
1.52
5.63
12.91
0.643504
3.260902
2.14533
2.48263
3.2933
GaP
Ga
P
P
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
5
4
2.35
5.43
11.1
0.676643
-1.466872
-0.624201
-1.59168
-1.54289
GaP
Ga
P
Bi
P
5
M_P
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
5
4
2.35
5.43
11.1
0.676643
-1.390937
-0.591888
-1.52507
-1.48453
GaP
Ga
P
Ga
P
5
M_P
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
5
4
2.35
5.43
11.1
0.676643
-1.332215
-0.5669
-1.47356
-1.4461
GaP
Ga
P
Bi
Ga
3
M_Ga
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
5
4
2.35
5.43
11.1
0.676643
-1.234529
-0.525331
-1.38787
-1.36071