PublicationData_v2.zip
PublicationData - Kopie
README.txt
524 Bytes
analysis_scripts
AP_per_ligand_type.ipynb
283.2 kB
AP_per_nn.ipynb
253.7 kB
Analysis_mod_full_model.py
3.8 kB
Analysis_simp_mod.py
5.8 kB
README.txt
1.8 kB
calculate_AP_time_average.ovito
454.1 kB
compare_Al_valence.ovito
79.4 kB
compare_charge_densities.py
1.6 kB
electrons_per_sample.py
832 Bytes
isosurfaces_visualization.ovito
68.8 kB
voxel_grid_center_radial_binningVlad_extract.py
5.9 kB
pseudos
Al.pbe-n-kjpaw_psl.1.0.0.UPF
1.8 MB
Al.star1s.pbe-n-kjpaw_psl.1.0.0.UPF
1.7 MB
Al.star2p.pbe-n-kjpaw_psl.1.0.0.UPF
1.7 MB
Al.star2s.pbe-n-kjpaw_psl.1.0.0.UPF
1.7 MB
H.pbe-kjpaw_psl.0.1.UPF
362.7 kB
O.pbe-n-kjpaw_psl.0.1.UPF
1.0 MB
O.star1s.pbe-n-kjpaw_psl.0.1.UPF
1.0 MB
simulation_data
DFT_binding_energy
Al_relaxed.xyz
5.3 kB
README.txt
61 Bytes
amorphous_relaxed.xyz
5.4 kB
bayerite_relaxed.xyz
9.2 kB
sapphire_relaxed.xyz
6.7 kB
DFT_charge_density
Al2O3_tot0_no_core
ACF.dat
13.2 kB
AVF.dat
3.5 kB
BCF.dat
12.1 kB
charge_density.cube
33.2 MB
reference_charge_density.cube
33.2 MB
Al2O3_tot1_core
ACF.dat
13.2 kB
AVF.dat
3.5 kB
BCF.dat
12.1 kB
charge_density.cube
33.2 MB
reference_charge_density.cube
33.2 MB
Al_tot0_no_core
.aiida
calcinfo.json
721 Bytes
job_tmpl.json
1.2 kB
ACF.dat
9.0 kB
AVF.dat
2.5 kB
BCF.dat
8.2 kB
_aiidasubmit.sh
581 Bytes
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
1.0 kB
aiida.in
7.6 kB
aiida.out
191.9 kB
charge_density.cube
44.4 MB
charge_density_2_2_2.cube
240.4 MB
reference_charge_density.cube
44.4 MB
Al_tot1_core
.aiida
calcinfo.json
721 Bytes
job_tmpl.json
1.2 kB
ACF.dat
9.0 kB
AVF.dat
2.5 kB
BCF.dat
8.2 kB
_aiidasubmit.sh
581 Bytes
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
1.0 kB
aiida.in
7.6 kB
aiida.out
193.0 kB
aiida_2.in
7.7 kB
aiida_2.out
192.7 kB
charge_density.cube
44.4 MB
reference_charge_density.cube
44.4 MB
README.txt
1.5 kB
bayerite_tot0_no_core
ACF.dat
9.3 kB
AVF.dat
2.5 kB
BCF.dat
8.5 kB
aiida.in
7.9 kB
aiida.out
2.3 MB
charge_density.cube
21.3 MB
reference_charge_density.cube
21.3 MB
bayerite_tot1_core
ACF.dat
9.3 kB
AVF.dat
2.5 kB
BCF.dat
8.5 kB
aiida.in
7.9 kB
aiida.out
2.3 MB
charge_density.cube
21.3 MB
reference_charge_density.cube
21.3 MB
MD
AlH
AlH.lmp
24.8 kB
CHGCAR_AlH.vasp
340.2 MB
INCAR
839 Bytes
POSCAR.1000
35.0 kB
dump.equil
33.1 MB
dump.pseudomin_100K.equil
33.3 MB
dump.pseudomin_10K.equil
34.0 MB
dump.run
66.1 MB
in.restart
1.1 kB
in.restart_pseudomin_100k
1.2 kB
in.restart_pseudomin_10K
1.2 kB
in.runmd
801 Bytes
log.lammps
831.8 kB
log.restart
55.8 kB
restart
50.3 kB
AlH006
AlH006.lmp
16.1 kB
CHGCAR_AlH006.vasp
235.2 MB
INCAR
839 Bytes
POSCAR.1000
22.7 kB
dump.equil
21.5 MB
dump.pseudomin.equil
22.3 MB
dump.run
42.9 MB
in.restart
1.1 kB
in.runmd
801 Bytes
log.lammps
831.7 kB
log.restart
55.7 kB
restart
33.1 kB
AlH013
AlH013.lmp
16.7 kB
CHGCAR_AlH013.vasp
272.1 MB
INCAR
839 Bytes
POSCAR.1000
23.2 kB
dump.equil
22.3 MB
dump.run
44.5 MB
in.restart
1.1 kB
in.runmd
804 Bytes
log.lammps
831.7 kB
log.restart
55.8 kB
restart
34.2 kB
AlH02
AlH02.lmp
17.4 kB
CHGCAR_AlH02.vasp
272.1 MB
INCAR
839 Bytes
POSCAR.1000
24.6 kB
dump.equil
23.2 MB
dump.pseudomin_100K.equil
23.4 MB
dump.pseudomin_10K.equil
24.0 MB
dump.run
46.4 MB
in.restart
1.1 kB
in.restart_pseudomin_100K
1.2 kB
in.restart_pseudomin_10K
1.2 kB
in.runmd
803 Bytes
log.lammps
831.7 kB
log.restart
55.8 kB
restart
35.6 kB
AlH2
AlH2.lmp
34.0 kB
dump.equil
45.5 MB
dump.pseudomin_100K.equil
45.7 MB
dump.pseudomin_10K.equil
46.6 MB
dump.run
90.8 MB
in.restart
1.1 kB
in.restart_pseudomin_100K
1.2 kB
in.restart_pseudomin_10K
1.2 kB
in.runmd
802 Bytes
log.lammps
831.8 kB
log.restart
55.8 kB
restart
68.8 kB
Bayerite
POSCAR.1000
61.2 kB
bayerite.lmp
43.2 kB
dump.equil
57.8 MB
dump.pseudomin_100K.equil
58.1 MB
dump.pseudomin_10K.equil
59.2 MB
dump.run
57.8 MB
in.restart
1.1 kB
in.restart_pseudomin_100K
1.2 kB
in.restart_pseudomin_10K
1.2 kB
in.runmd
673 Bytes
log.lammps
498.2 kB
restart
87.2 kB
Bayerite_small
CHGCAR_Bayerite.vasp
56.5 MB
INCAR
839 Bytes
POSCAR.1000
7.7 kB
bayerite_small.lmp
5.4 kB
dump.equil
7.4 MB
dump.run
7.4 MB
in.restart
1.1 kB
in.runmd
679 Bytes
log.lammps
496.2 kB
restart
11.9 kB
README.txt
2.2 kB
Sapphire
CHGCAR_Sapphire.vasp
189.0 MB
INCAR
839 Bytes
POSCAR.1000
18.5 kB
alumina.lmp
13.7 kB
dump.equil
17.8 MB
dump.pseudomin_100K.equil
17.9 MB
dump.pseudomin_10K.equil
18.4 MB
dump.run
17.8 MB
in.restart
1.1 kB
in.restart_pseudomin_100K
1.2 kB
in.restart_pseudomin_10K
1.2 kB
in.runmd
669 Bytes
log.lammps
497.4 kB
restart
27.1 kB
Polycondensation
AlH2
Untitled.ipynb
12.1 kB
after_annealing.restart
68.8 kB
after_heating.restart
68.8 kB
dump.annealing
907.3 MB
dump.equil
9.1 MB
dump.heating
90.7 MB
final.restart
68.6 kB
in.restart
736 Bytes
log.lammps
980.7 kB
new.restart
68.8 kB
AlH2_after_heating.ovito
607.4 kB
AlH2_annealing.ovito
5.7 MB
AlH2_before_heating.ovito
607.4 kB
AlH2_heating.ovito
603.8 kB
README.txt
955 Bytes
gp1_ap_QD2.pkl
128.2 MB
gp1_water_QD2.pkl
128.2 MB
Potential_validation
AlH006
OUTCAR
25.9 MB
AlH006_gen_500
OUTCAR
31.6 MB
AlH013
OUTCAR
30.2 MB
AlH013_gen_500
OUTCAR_1
28.6 MB
OUTCAR_2
20.2 MB
AlH02
OUTCAR_1
23.1 MB
OUTCAR_2
19.4 MB
AlH02_gen_500
OUTCAR_1
25.7 MB
OUTCAR_2
940.9 kB
AlH1
OUTCAR_1
1.6 MB
OUTCAR_2
1.2 MB
AlH1_gen_500
OUTCAR_1
1.6 MB
AlH2
OUTCAR_1
9.9 MB
OUTCAR_2
15.6 MB
AlH2_gen_500
OUTCAR_1
11.5 MB
README.txt
1.6 kB
annealing_full
OUTCAR_1
7.5 MB
OUTCAR_2
11.5 MB
annealing_half
OUTCAR_1
7.5 MB
OUTCAR_2
9.3 MB
bayerite
OUTCAR
8.8 MB
heating_510K
OUTCAR_1
9.0 MB
OUTCAR_2
16.4 MB
heating_850K
OUTCAR_1
8.4 MB
OUTCAR_2
8.6 MB
sapphire
OUTCAR
17.4 MB
water
OUTCAR
5.4 MB
structure_generation
Initial_structure_generation.ovito
41.1 kB
OVITO_water_removal_script.py
2.1 kB
README.txt
385 Bytes
bayerite.lmp
43.2 kB