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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
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
1
2.05
5.94
8.9
0.6515
0.3645
0.177805
0
-0.534395
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
1
2.05
5.94
8.9
0.6515
-0.1827
-0.089122
-0.48
-0.44835
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
1
2.05
5.94
8.9
0.6515
-0.1143
-0.055756
-0.42
-0.408468
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
1
2.05
5.94
8.9
0.6515
-0.1143
-0.055756
-0.42
-0.389862
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
1
2.05
5.94
8.9
0.6515
-0.0687
-0.033512
-0.38
-0.387122
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
1
2.05
5.94
8.9
0.6515
-0.0345
-0.016829
-0.35
-0.370442
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
1
2.05
5.94
8.9
0.6515
0.1137
0.055463
-0.22
-0.337693
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
1
2.05
5.94
8.9
0.6515
0.0567
0.027659
-0.27
-0.304977
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
1
2.05
5.94
8.9
0.6515
0.0453
0.022098
-0.28
-0.29065
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
0
2.05
5.94
8.9
0.6515
0.2277
0.111073
-0.12
-0.118338
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
1
2.05
5.94
8.9
0.6515
0.3075
0.15
-0.05
0.038642
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
1
2.05
5.94
8.9
0.6515
0.0225
0.010976
-0.3
0.384846
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
1
0
2.05
5.94
8.9
0.6515
0.4785
0.233415
0.1
0.384846
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
1
2.05
5.94
8.9
0.6515
0.9687
0.472537
0.53
0.720983
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
1
2.05
5.94
8.9
0.6515
0.6267
0.305707
0.23
0.781622
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
0
2.05
5.94
8.9
0.6515
1.1853
0.578195
0.72
1.046635
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
1
2.05
5.94
8.9
0.6515
1.1169
0.544829
0.66
1.140508
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
1
2.05
5.94
8.9
0.6515
0.8889
0.43361
0.46
1.195369
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
0
2.05
5.94
8.9
0.6515
1.3107
0.639366
0.83
1.203939
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
1
0
2.05
5.94
8.9
0.6515
1.0029
0.48922
0.56
1.230644
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
0
-1
2.05
5.94
8.9
0.6515
1.5273
0.745024
1.02
1.230644
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
1
2.05
5.94
8.9
0.6515
1.1625
0.567073
0.7
1.260273
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
1
2.05
5.94
8.9
0.6515
1.0599
0.517024
0.61
1.264583
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
0
-1
2.05
5.94
8.9
0.6515
1.8693
0.911854
1.32
1.321341
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
1
2.05
5.94
8.9
0.6515
1.0941
0.533707
0.64
1.352689
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
1
2.05
5.94
8.9
0.6515
0.9801
0.478098
0.54
1.493676
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
1
2.05
5.94
8.9
0.6515
1.3107
0.639366
0.83
1.510112
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
1
0
2.05
5.94
8.9
0.6515
1.3107
0.639366
0.83
1.54015
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
0
-1
2.05
5.94
8.9
0.6515
2.0517
1.000829
1.48
1.54015
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
1
0
2.05
5.94
8.9
0.6515
1.2537
0.611561
0.78
1.557788
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
0
-1
2.05
5.94
8.9
0.6515
1.6527
0.806195
1.13
1.557788
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
1
0
2.05
5.94
8.9
0.6515
1.5501
0.756146
1.04
1.584175
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
0
-1
2.05
5.94
8.9
0.6515
0.9003
0.439171
0.47
1.625891
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
-1
-2
2.05
5.94
8.9
0.6515
2.7699
1.351171
2.11
1.625891
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
-1
-2
2.05
5.94
8.9
0.6515
2.0745
1.011951
1.5
1.676017
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
-1
-2
2.05
5.94
8.9
0.6515
2.1771
1.062
1.59
1.770602
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
1
2.05
5.94
8.9
0.6515
1.2537
0.611561
0.78
1.785156
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
1
2.05
5.94
8.9
0.6515
1.6527
0.806195
1.13
1.816603
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
1
2.05
5.94
8.9
0.6515
1.7211
0.839561
1.19
1.820558
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
1
0
2.05
5.94
8.9
0.6515
1.6527
0.806195
1.13
1.912431
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
1
2.05
5.94
8.9
0.6515
1.7097
0.834
1.18
1.97006
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
1
2.05
5.94
8.9
0.6515
1.6983
0.828439
1.17
1.974
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
1
0
2.05
5.94
8.9
0.6515
1.7895
0.872927
1.25
1.977514
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
1
0
2.05
5.94
8.9
0.6515
1.8237
0.88961
1.28
2.056515
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
0
-1
2.05
5.94
8.9
0.6515
2.2455
1.095366
1.65
2.116971
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
0
2.05
5.94
8.9
0.6515
2.0289
0.989707
1.46
2.150321
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
1
2.05
5.94
8.9
0.6515
1.8693
0.911854
1.32
2.170509
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
-1
-2
2.05
5.94
8.9
0.6515
2.5875
1.262195
1.95
2.175844
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
1
0
2.05
5.94
8.9
0.6515
2.1771
1.062
1.59
2.181712
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
1
2.05
5.94
8.9
0.6515
1.9263
0.939659
1.37
2.213731
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
1
2.05
5.94
8.9
0.6515
1.9491
0.95078
1.39
2.221635
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
1
2.05
5.94
8.9
0.6515
1.8693
0.911854
1.32
2.225421
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
1
2.05
5.94
8.9
0.6515
1.7781
0.867366
1.24
2.225537
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
1
2.05
5.94
8.9
0.6515
2.0289
0.989707
1.46
2.229102
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
1
2.05
5.94
8.9
0.6515
1.9605
0.956341
1.4
2.249826
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
0
-1
2.05
5.94
8.9
0.6515
2.4621
1.201024
1.84
2.2922
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
0
-1
2.05
5.94
8.9
0.6515
2.1087
1.028634
1.53
2.29459
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
-1
-2
2.05
5.94
8.9
0.6515
3.0549
1.490195
2.36
2.29459
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
0
2.05
5.94
8.9
0.6515
1.8807
0.917415
1.33
2.302878
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
-1
-2
2.05
5.94
8.9
0.6515
2.7813
1.356732
2.12
2.364294
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
1
2.05
5.94
8.9
0.6515
2.1315
1.039756
1.55
2.37013
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
0
-1
2.05
5.94
8.9
0.6515
2.3937
1.167659
1.78
2.429396
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
0
-1
2.05
5.94
8.9
0.6515
2.3595
1.150976
1.75
2.430418
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
0
2.05
5.94
8.9
0.6515
2.1087
1.028634
1.53
2.438166
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
1
0
2.05
5.94
8.9
0.6515
2.3481
1.145415
1.74
2.497765
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
0
-1
2.05
5.94
8.9
0.6515
2.7813
1.356732
2.12
2.497765
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
0
2.05
5.94
8.9
0.6515
2.2227
1.084244
1.63
2.507854
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
0
2.05
5.94
8.9
0.6515
2.3937
1.167659
1.78
2.524167
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
0
2.05
5.94
8.9
0.6515
2.2797
1.112049
1.68
2.540562
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
0
2.05
5.94
8.9
0.6515
2.4279
1.184341
1.81
2.558652
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
1
0
2.05
5.94
8.9
0.6515
2.3253
1.134293
1.72
2.574987
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
0
2.05
5.94
8.9
0.6515
2.3481
1.145415
1.74
2.586323
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
0
2.05
5.94
8.9
0.6515
2.4735
1.206585
1.85
2.626791
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
0
2.05
5.94
8.9
0.6515
2.4051
1.17322
1.79
2.63368
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
0
2.05
5.94
8.9
0.6515
2.4393
1.189902
1.82
2.652534
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
0
2.05
5.94
8.9
0.6515
2.1657
1.056439
1.58
2.714629
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
0
-1
2.05
5.94
8.9
0.6515
3.1461
1.534683
2.44
2.714629
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
0
2.05
5.94
8.9
0.6515
2.5647
1.251073
1.93
2.740157
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
0
2.05
5.94
8.9
0.6515
2.5647
1.251073
1.93
2.744304
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
0
2.05
5.94
8.9
0.6515
2.2797
1.112049
1.68
2.755
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
0
-1
2.05
5.94
8.9
0.6515
3.1119
1.518
2.41
2.755
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
0
-1
2.05
5.94
8.9
0.6515
2.6217
1.278878
1.98
2.793851
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
0
-1
2.05
5.94
8.9
0.6515
2.5875
1.262195
1.95
2.806917
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
0
2.05
5.94
8.9
0.6515
2.5533
1.245512
1.92
2.84935
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
0
-1
2.05
5.94
8.9
0.6515
2.8953
1.412341
2.22
2.852774
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
0
2.05
5.94
8.9
0.6515
2.3937
1.167659
1.78
2.879927
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
0
-1
2.05
5.94
8.9
0.6515
3.1005
1.512439
2.4
2.879927
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
-1
-2
2.05
5.94
8.9
0.6515
3.2373
1.579171
2.52
2.881803
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
0
-1
2.05
5.94
8.9
0.6515
2.6217
1.278878
1.98
2.888623
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
0
2.05
5.94
8.9
0.6515
2.7129
1.323366
2.06
2.912161
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
0
2.05
5.94
8.9
0.6515
2.5647
1.251073
1.93
2.938285
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
-1
-2
2.05
5.94
8.9
0.6515
2.9751
1.451268
2.29
2.953393
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
0
-1
2.05
5.94
8.9
0.6515
2.9523
1.440146
2.27
3.019493
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
-1
-2
2.05
5.94
8.9
0.6515
3.0207
1.473512
2.33
3.022
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
0
-1
2.05
5.94
8.9
0.6515
2.9523
1.440146
2.27
3.042817
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
0
-1
2.05
5.94
8.9
0.6515
2.7813
1.356732
2.12
3.050825
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
0
-1
2.05
5.94
8.9
0.6515
2.9067
1.417902
2.23
3.065242
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
-1
-2
2.05
5.94
8.9
0.6515
2.9409
1.434585
2.26
3.087423
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
-1
-2
2.05
5.94
8.9
0.6515
3.1347
1.529122
2.43
3.0901
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
0
-1
2.05
5.94
8.9
0.6515
2.9409
1.434585
2.26
3.143842
End of preview. Expand in Data Studio

Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets

Dataset containing DFT-calculated defect charge state transition levels of 2910 semiconductor-impurity pairs

Dataset Information

  • Source: Foundry-ML
  • DOI: 10.18126/ite0-3iah
  • Year: 2022
  • Authors: Polak, Maciej P., Jacobs, Ryan, Mannodi-Kanakkithodi, Arun, Chan, Maria K. Y., Morgan, Dane
  • Data Type: tabular

Fields

Field Role Description Units
host_material input Composition of host
host_element_a input Host element of A site
host_element_b input Host element of B site
impurity input Impurity element type
removed_element input Removed element type
site_type input Type of the lattice site the impurity resides
site input Name of the lattice site the impurity resides
is_a_latt input Whether impurity resides on the A sublattice
is_interstitial input Whether impurity is on an interstitial site
is_interstitial_a input Whether impurity is on a A-site interstitial site
is_interstitial_b input Whether impurity is on a B-site interstitial site
is_interstitial_n input Whether impurity is on a neutral interstitial site
M_Al input One-hot encoding of site type
M_As input One-hot encoding of site type
M_Cd input One-hot encoding of site type
M_Ga input One-hot encoding of site type
M_In input One-hot encoding of site type
M_P input One-hot encoding of site type
M_S input One-hot encoding of site type
M_Sb input One-hot encoding of site type
M_Se input One-hot encoding of site type
M_Te input One-hot encoding of site type
M_i_Cd_site input One-hot encoding of site type
M_i_S_site input One-hot encoding of site type
M_i_Se_site input One-hot encoding of site type
M_i_Te_site input One-hot encoding of site type
M_i_neut_site input One-hot encoding of site type
charge_from input Initial charge of defect electrons
charge_to input Final charge of defect electrons
host bandgap_[eV] input Experimental bandgap of the host material eV
host lattice constant_[Ang.] input Lattice constant of the host material Angstroms
host_epsilon input Dielectric constant of the host material
ba_shift input Band alignment correction shift eV
pbe defect level (relative to VBM)_[eV] target DFT-PBE calculated defect charge state transition eV
mba_pbe input Modified band alignment correction shift eV
mba_pbe_gapfrac input Modified band alignment correction shift, given as
hse defect level (relative to VBM)_[eV] target DFT-HSE calculated defect charge state transition eV

Splits

  • train: train

Usage

With Foundry-ML (recommended for materials science workflows)

from foundry import Foundry

f = Foundry()
dataset = f.get_dataset("10.18126/ite0-3iah")
X, y = dataset.get_as_dict()['train']

With HuggingFace Datasets

from datasets import load_dataset

dataset = load_dataset("semiconductor_defectlevels_v1.1")

Citation

@misc{https://doi.org/10.18126/ite0-3iah
doi = {10.18126/ite0-3iah}
url = {https://doi.org/10.18126/ite0-3iah}
author = {Polak, Maciej P. and Jacobs, Ryan and Mannodi-Kanakkithodi, Arun and Chan, Maria K. Y. and Morgan, Dane}
title = {Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2022}}

License

CC-BY 4.0


This dataset was exported from Foundry-ML, a platform for materials science datasets.

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