PublicationData.zip
PublicationData
README.txt
400 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
607 Bytes
calculate_AP_time_average.ovito
454.1 kB
isosurfaces_visualization.ovito
68.8 kB
simulation_data
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.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
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