File names with the data for Figure 1b:

O_p_states.txt

O_s_states.txt

Zn_d_states.txt

Zn_p_states.txt

Zn_s_states.txt

Script to plot the data in Figure 1b:

plot1.py

File names with the data for Figure 2 a-d:

val_dos_O_sh0lm_2.txt

val_dos_O_sh1lm_2.txt

val_dos_O_sh2lm_2.txt

val_dos_O_sh3lm_2.txt

val_dos_O_sh4lm_2.txt

val_GS_O_lm_2.txt

File names with the data for Figure 2 b-e:

val_dos_O_sh0lm_3.txt

val_dos_O_sh1lm_3.txt

val_dos_O_sh2lm_3.txt

val_dos_O_sh3lm_3.txt

val_dos_O_sh4lm_3.txt

val_GS_O_lm_3.txt

File names with the data for Figure 2 c-f:

val_dos_O_sh0p.txt

val_dos_O_sh1p.txt

val_dos_O_sh2p.txt

val_dos_O_sh3p.txt

val_dos_O_sh4p.txt

val_GS_O_p.txt

File names with the data for Figure 2 g-j:

val_dos_Zn_sh0d-z.txt

val_dos_Zn_sh1d-z.txt

val_dos_Zn_sh2d-z.txt

val_dos_Zn_sh3d-z.txt

val_dos_Zn_sh4d-z.txt

val_GS_Zn_d-z.txt

File names with the data for Figure 2 h-k:

val_dos_Zn_sh0lm_7.txt

val_dos_Zn_sh1lm_7.txt

val_dos_Zn_sh2lm_7.txt

val_dos_Zn_sh3lm_7.txt

val_dos_Zn_sh4lm_7.txt

val_GS_Zn_lm_7.txt

File names with the data for Figure 2 i-l:

val_dos_Zn_sh0d.txt

val_dos_Zn_sh1d.txt

val_dos_Zn_sh2d.txt

val_dos_Zn_sh3d.txt

val_dos_Zn_sh4d.txt

val_GS_Zn_d.txt

File names with the scripts to plot data in Figure 2:

plot1-new-ext.py

TD_map.f90 (fortran script)

File names with the data for Figure 3 a-f:

density_amp_1.xsf

density_amp_2.xsf

Scripts to plot the data in Figure 3 a, f:

W_cut_1.py

W_cut_2.py

File names with the data for Figure 3 b-c and g-h:

dos_O_sh1p.txt

dos_O_sh2p.txt

dos_Zn_sh1d.txt

dos_Zn_sh2d.txt

plus_dos_O_sh1p.txt

minus_dos_O_sh1p.txt

plus_dos_O_sh2p.txt

minus_dos_O_sh2p.txt

plus_dos_Zn_sh1d.txt

minus_dos_Zn_sh1d.txt

plus_dos_Zn_sh2d.txt

minus_dos_Zn_sh2d.txt

val_GS_O_p.txt

val_GS_Zn_d.txt

Scripts to plot the data in Figure 3 b-c and g-h:

amp1_plot.py

amp2_plot.py

File names with the data for Figure 3 d-e, i-j

O_s_amp1.txt

minus_Zn_p_amp2.txt

O_s_amp2.txt

minus_Zn_s_amp1.txt

Zn_p_amp1.txt

minus_Zn_s_amp2.txt

Zn_p_amp2.txt

plus_O_s_amp1.txt

Zn_s_amp1.txt

plus_O_s_amp2.txt

Zn_s_amp2.txt

plus_Zn_p_amp1.txt

interpolated_GS_Zn_lm_1.txt

plus_Zn_p_amp2.txt

interpolated_O_s_states.txt

plus_Zn_s_amp1.txt

interpolated_Zn_p_states.txt

plus_Zn_s_amp2.txt

minus_O_s_amp1.txt

minus_O_s_amp2.txt

minus_Zn_p_amp1.txt

Scripts to plot the data in Figure 3 d-e, i-j

sp_amp1_plot.py

sp_amp2_plot.py

File name with the data for the Supplementary Figure 1:

unp_density.xsf

File names with the data for the Supplementary Figure 2:

dos_O_lm_1.txt        dos_O_lm_6.txt        dos_Zn_lm_3.txt dos_O_lm_10.txt        dos_O_lm_7.txt        dos_Zn_lm_5.txt dos_O_lm_11.txt        dos_Zn_lm_1.txt        dos_Zn_lm_6.txt dos_O_lm_12.txt        dos_Zn_lm_10.txt    dos_Zn_lm_7.txt dos_O_lm_13.txt        dos_Zn_lm_11.txt    dos_O_lm_2.txt        dos_Zn_lm_12.txt    dos_O_lm_3.txt        dos_Zn_lm_13.txt dos_O_lm_5.txt        dos_Zn_lm_2.txt

Scripts to plot the data in the Supplementary Figure 2:

plot_O_CB.py

plot_Zn_CB.py

File name with the data for the Supplementary Figure 3:

density_amp_1.xsf

File name with the data for the Supplementary Figure 4:

density_amp_2.xsf