# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6aac25d9-62d3-411a-a8f7-2460f3bd949e/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 KHO / P2_1 (4) / materials id 626716](https://mdr.nims.go.jp/datasets/15bda656-6f71-49e4-9965-8a5b80497483)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K H O   1.0     3.9598179899999999    0.0000000000000000   -0.2035569400000000     0.0000000000000000    3.9711409700000000    0.0000000000000000    -1.7127746200000000    0.0000000000000000    5.2381029699999999 K H O   2   2   2Direct   0.3605231100000000  0.2432395600000000  0.7215844400000000   0.6394768900000001  0.7432395600000000  0.2784155600000000   0.0282376900000000  0.0909385500000000  0.0562772900000000   0.9717623100000000  0.5909385500000000  0.9437227100000000   0.0985912000000000  0.2663989000000000  0.1958369000000000   0.9014088000000000  0.7663989000000000  0.8041631000000000vasp-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     5     5     4 0.000 0.000 0.000