# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc54fd20-c441-4649-9dce-4e40290b144b/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 HIO3 / Pbca (61) / materials id 556216](https://mdr.nims.go.jp/datasets/aa38816c-18d4-4c43-988a-d5a235e34bc1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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 = 4vasp-settings/POSCAR-unitcell H I O   1.0     5.5355982900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9283926999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8393406300000006 H I O   8   8  24Direct   0.1336383500000000  0.3401355300000000  0.9951084200000000   0.8663616500000000  0.6598644700000000  0.0048915800000000   0.3663616500000000  0.8401355300000000  0.9951084200000000   0.8663616500000000  0.8401355300000000  0.5048915800000000   0.1336383500000000  0.1598644700000000  0.4951084200000000   0.6336383500000000  0.1598644700000000  0.0048915800000000   0.3663616500000000  0.6598644700000000  0.4951084200000000   0.6336383500000000  0.3401355300000000  0.5048915800000000   0.0039364600000000  0.1648958900000000  0.6563217800000001   0.4960635400000000  0.8351041100000001  0.1563217800000000   0.5039364600000000  0.3351041100000000  0.3436782200000000   0.9960635400000000  0.8351041100000001  0.3436782200000000   0.0039364600000000  0.3351041100000000  0.1563217800000000   0.9960635400000000  0.6648958899999999  0.8436782200000000   0.5039364600000000  0.1648958900000000  0.8436782200000000   0.4960635400000000  0.6648958899999999  0.6563217800000001   0.7556817600000000  0.4938401300000000  0.2908482300000000   0.2556817600000000  0.4938401300000000  0.2091517700000000   0.1591753800000000  0.2371461800000000  0.0506290800000000   0.8457876200000000  0.9302523200000000  0.6024017699999999   0.7443182400000000  0.9938401300000000  0.2908482300000000   0.3457876200000000  0.9302523200000000  0.8975982300000001   0.8408246200000000  0.7371461800000000  0.4493709200000000   0.1542123800000000  0.0697476800000000  0.3975982300000000   0.1542123800000000  0.4302523200000000  0.8975982300000001   0.2443182400000000  0.5061598700000001  0.7091517700000001   0.6542123799999999  0.4302523200000000  0.6024017699999999   0.3408246200000000  0.7628538200000000  0.5506290800000000   0.7556817600000000  0.0061598700000000  0.7908482300000000   0.8408246200000000  0.7628538200000000  0.9493709200000000   0.1591753800000000  0.2628538200000000  0.5506290800000000   0.2556817600000000  0.0061598700000000  0.7091517700000001   0.3408246200000000  0.7371461800000000  0.0506290800000000   0.7443182400000000  0.5061598700000001  0.7908482300000000   0.3457876200000000  0.5697476800000000  0.3975982300000000   0.6591753800000000  0.2371461800000000  0.4493709200000000   0.8457876200000000  0.5697476800000000  0.1024017700000000   0.6542123799999999  0.0697476800000000  0.1024017700000000   0.6591753800000000  0.2628538200000000  0.9493709200000000   0.2443182400000000  0.9938401300000000  0.2091517700000000vasp-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 = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     4     3     1 0.000 0.000 0.000