# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ead99fc8-6a06-4a70-a8e5-a6e0883153a8/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 K3SO4F / I4/mcm (140) / materials id 557035](https://mdr.nims.go.jp/datasets/0f02e2ba-bad4-48a4-992d-9b44f737c323)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 K S O F   1.0     7.2821250300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2821250300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9478929800000007 K S O F  12   4  16   4Direct   0.6891313700000000  0.1891313700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.8108686300000000  0.6891313700000000  0.0000000000000000   0.8108686300000000  0.3108686300000000  0.5000000000000000   0.1891313700000000  0.3108686300000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.1891313700000000  0.6891313700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.3108686300000000  0.1891313700000000  0.5000000000000000   0.3108686300000000  0.8108686300000000  0.0000000000000000   0.6891313700000000  0.8108686300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.3824496900000000  0.1175503100000000  0.8293726100000001   0.6175503099999999  0.1175503100000000  0.6706273899999999   0.1175503100000000  0.6175503099999999  0.8293726100000001   0.3824496900000000  0.8824496900000000  0.6706273899999999   0.6175503099999999  0.8824496900000000  0.8293726100000001   0.8824496900000000  0.3824496900000000  0.8293726100000001   0.8824496900000000  0.6175503099999999  0.6706273899999999   0.1175503100000000  0.3824496900000000  0.6706273899999999   0.8824496900000000  0.6175503099999999  0.3293726100000000   0.1175503100000000  0.6175503099999999  0.1706273900000000   0.6175503099999999  0.1175503100000000  0.3293726100000000   0.8824496900000000  0.3824496900000000  0.1706273900000000   0.1175503100000000  0.3824496900000000  0.3293726100000000   0.3824496900000000  0.8824496900000000  0.3293726100000000   0.3824496900000000  0.1175503100000000  0.1706273900000000   0.6175503099999999  0.8824496900000000  0.1706273900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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