# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9939538-6c92-4ff8-9f3f-0d2085ad554f/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 KNaSe / Pnma (62) / materials id 28595](https://mdr.nims.go.jp/datasets/417248bd-bb4a-4bcd-8b35-845553ea92bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <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>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Na K Se   1.0     8.0318753500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7822594499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6737973600000000 Na K Se   4   4   4Direct   0.1458712700000000  0.7500000000000000  0.4262475100000000   0.8541287300000000  0.2500000000000000  0.5737524899999999   0.3541287300000000  0.2500000000000000  0.9262475100000001   0.6458712700000000  0.7500000000000000  0.0737524900000000   0.5143189400000000  0.7500000000000000  0.6836613800000000   0.0143189400000000  0.7500000000000000  0.8163386200000000   0.4856810600000000  0.2500000000000000  0.3163386200000000   0.9856810600000000  0.2500000000000000  0.1836613800000000   0.7794863700000000  0.7500000000000000  0.3925835900000000   0.2205136300000000  0.2500000000000000  0.6074164100000000   0.2794863700000000  0.7500000000000000  0.1074164100000000   0.7205136300000000  0.2500000000000000  0.8925835900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2     4     2 0.000 0.000 0.000