# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32496ba6-76d6-44e0-b029-08e99f1a61b9/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 KH3F4 / R-3c (167) / materials id 29331](https://mdr.nims.go.jp/datasets/c6837e89-f1e6-42e0-91b1-79040c333de2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 F K   1.0     7.3808554500000003    0.0000000000000000    0.0000000000000000    -3.6904277300000001    6.3920083200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3164395500000001 H F K  18  24   6Direct   0.3333333300000000  0.4798659200000000  0.9166666700000000   0.5201340800000001  0.8534674200000000  0.9166666700000000   0.1465325800000000  0.4798659200000000  0.4166666700000000   0.5201340800000001  0.6666666700000000  0.4166666700000000   0.1465325800000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.8534674200000000  0.4166666700000000   0.0000000000000000  0.8131992500000000  0.2500000000000000   0.1868007500000000  0.1868007500000000  0.2500000000000000   0.8131992500000000  0.8131992500000000  0.7500000000000000   0.1868007500000000  0.0000000000000000  0.7500000000000000   0.8131992500000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.1868007500000000  0.7500000000000000   0.6666666700000000  0.1465325800000000  0.5833333300000000   0.8534674200000000  0.5201340800000001  0.5833333300000000   0.4798659200000000  0.1465325800000000  0.0833333300000000   0.8534674200000000  0.3333333300000000  0.0833333300000000   0.4798659200000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.5201340800000001  0.0833333300000000   0.3435555600000000  0.0102222200000000  0.0833333300000000   0.6768888900000001  0.0000000000000000  0.2500000000000000   0.3231111100000000  0.3231111100000000  0.2500000000000000   0.0000000000000000  0.6768888900000001  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6564444400000000  0.0833333300000000   0.9897777800000001  0.3333333300000000  0.0833333300000000   0.0102222200000000  0.3435555600000000  0.4166666700000000   0.3435555600000000  0.3333333300000000  0.5833333300000000   0.9897777800000001  0.6564444400000000  0.5833333300000000   0.6666666700000000  0.0102222200000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.9897777800000001  0.4166666700000000   0.6564444400000000  0.6666666700000000  0.4166666700000000   0.6768888900000001  0.6768888900000001  0.7500000000000000   0.0102222200000000  0.6666666700000000  0.9166666700000000   0.6564444400000000  0.9897777800000001  0.9166666700000000   0.3333333300000000  0.3435555600000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3231111100000000  0.7500000000000000   0.3231111100000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     3     3     2 0.000 0.000 0.000