# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/118275cd-da6e-454a-afce-4a130824bcf3/download)
## Creator
[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)
## Rights
Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)
## Other metadata
[Ab-initio phonon calculation for ZnHgAsHO5 / Pnma (62) / materials id 24216](https://mdr.nims.go.jp/datasets/bfd1c5dd-3d9f-43d6-a4f6-1b94bb63d6f8)
## Fulltext
# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma 1 2 2 0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt \\ 16\\H \\ 1.00000000\\ 1.00000000\\ PAW\_PBE H 15Jun2001 \\ \\ 80\\O \\ 16.00000000\\ 6.00000000\\ PAW\_PBE O 08Apr2002 \\ \\ 16\\Zn\\ 65.39000000\\ 12.00000000\\ PAW\_PBE Zn 06Sep2000 \\ \\ 16\\As\\ 74.92200000\\ 15.00000000\\ PAW\_PBE As\_d 11Apr2003 \\ \\ 16\\Hg\\ 200.59000000\\ 12.00000000\\ PAW\_PBE Hg 06Sep2000 \\ # vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4 # vasp-settings/POSCAR-unitcell H O Zn As Hg 1.0 7.5877023899999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.2784077900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.7053712000000001 H O Zn As Hg 4 20 4 4 4 Direct 0.7328511400000000 0.2500000000000000 0.5387670900000000 0.2671488600000000 0.7500000000000000 0.4612329100000000 0.2328511400000000 0.2500000000000000 0.9612329100000000 0.7671488600000000 0.7500000000000000 0.0387670900000000 0.8565828200000000 0.2500000000000000 0.5790051600000000 0.1434171800000000 0.7500000000000000 0.4209948400000000 0.3565828200000000 0.2500000000000000 0.9209948400000000 0.6434171799999999 0.7500000000000000 0.0790051600000000 0.6728088999999999 0.2500000000000000 0.0696160200000000 0.3271911000000000 0.7500000000000000 0.9303839800000000 0.1728089000000000 0.2500000000000000 0.4303839800000000 0.8271911000000001 0.7500000000000000 0.5696160200000000 0.6262956600000000 0.9765339800000000 0.7847191200000000 0.3737043400000000 0.4765339800000000 0.2152808800000000 0.1262956600000000 0.5234660200000000 0.7152808800000000 0.8737043400000000 0.0234660200000000 0.2847191200000000 0.3737043400000000 0.0234660200000000 0.2152808800000000 0.6262956600000000 0.5234660200000000 0.7847191200000000 0.8737043400000000 0.4765339800000000 0.2847191200000000 0.1262956600000000 0.9765339800000000 0.7152808800000000 0.9771652000000000 0.7500000000000000 0.9615370000000000 0.0228348000000000 0.2500000000000000 0.0384630000000000 0.4771652000000000 0.7500000000000000 0.5384630000000000 0.5228348000000000 0.2500000000000000 0.4615370000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.8612921200000000 0.2500000000000000 0.1785008600000000 0.1387078800000000 0.7500000000000000 0.8214991400000000 0.3612921200000000 0.2500000000000000 0.3214991400000000 0.6387078800000000 0.7500000000000000 0.6785008600000000 0.8827448900000000 0.2500000000000000 0.8239468200000000 0.1172551100000000 0.7500000000000000 0.1760531800000000 0.3827448900000000 0.2500000000000000 0.6760531800000000 0.6172551100000000 0.7500000000000000 0.3239468200000000# vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma 3 3 2 0.000 0.000 0.000