# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0896e52a-5c62-4478-98a7-6e3fc673d94a/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 KNaMg2Si4(O5F)2 / C2/m (12) / materials id 561491](https://mdr.nims.go.jp/datasets/4f23ab2e-85db-4d45-baa1-86545b913656)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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 = 525.107700     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 Na Mg Si O F   1.0     5.3118717000000002    0.0000000000000000    0.0029835600000000     0.0000000000000000    9.1124799400000001    0.0000000000000000    -2.0325739999999999    0.0000000000000000   10.1187866399999997 K Na Mg Si O F   2   2   4   8  20   4Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.1656961100000000  0.5000000000000000   0.5000000000000000  0.8343038899999999  0.5000000000000000   0.0000000000000000  0.6656961100000001  0.5000000000000000   0.0000000000000000  0.3343038900000000  0.5000000000000000   0.5818165900000001  0.6700875200000000  0.2269851200000000   0.4181834100000000  0.6700875200000000  0.7730148800000000   0.5818165900000001  0.3299124800000000  0.2269851200000000   0.4181834100000000  0.3299124800000000  0.7730148800000000   0.0818165900000000  0.1700875200000000  0.2269851200000000   0.9181834100000000  0.1700875200000000  0.7730148800000000   0.0818165900000000  0.8299124800000000  0.2269851200000000   0.9181834100000000  0.8299124800000000  0.7730148800000000   0.6408108900000000  0.3182792000000000  0.3842896400000000   0.0527006500000000  0.0000000000000000  0.1700228700000000   0.3086347500000000  0.2473899000000000  0.1601247400000000   0.6913652500000000  0.7526101000000001  0.8398752600000000   0.3591891100000000  0.6817208000000000  0.6157103600000000   0.9472993500000000  0.0000000000000000  0.8299771300000001   0.6408108900000000  0.6817208000000000  0.3842896400000000   0.6913652500000000  0.2473899000000000  0.8398752600000000   0.3591891100000000  0.3182792000000000  0.6157103600000000   0.3086347500000000  0.7526101000000001  0.1601247400000000   0.1408108900000000  0.8182792000000000  0.3842896400000000   0.5527006500000000  0.5000000000000000  0.1700228700000000   0.8086347500000000  0.7473898999999999  0.1601247400000000   0.1913652500000000  0.2526101000000000  0.8398752600000000   0.8591891100000000  0.1817208000000000  0.6157103600000000   0.4472993500000000  0.5000000000000000  0.8299771300000001   0.1408108900000000  0.1817208000000000  0.3842896400000000   0.1913652500000000  0.7473898999999999  0.8398752600000000   0.8591891100000000  0.8182792000000000  0.6157103600000000   0.8086347500000000  0.2526101000000000  0.1601247400000000   0.4067013800000000  0.0000000000000000  0.6085042400000000   0.5932986200000000  0.0000000000000000  0.3914957600000000   0.9067013800000000  0.5000000000000000  0.6085042400000000   0.0932986200000000  0.5000000000000000  0.3914957600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     2 0.000 0.000 0.000