# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/667ca8c3-1747-4aba-8358-c25a79f928a3/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 K2NaAlP2 / Ibam (72) / materials id 9068](https://mdr.nims.go.jp/datasets/73f165fd-4e36-4be5-8932-b58b06d452be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>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 Al P K   1.0     6.5816049400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5594732699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2569031300000004 Na Al P K   4   4   8   8Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8018758400000000  0.5920777500000001  0.0000000000000000   0.1981241600000000  0.5920777500000001  0.5000000000000000   0.3018758400000000  0.9079222500000000  0.0000000000000000   0.6981241600000000  0.9079222500000000  0.5000000000000000   0.3018758400000000  0.0920777500000000  0.5000000000000000   0.6981241600000000  0.0920777500000000  0.0000000000000000   0.8018758400000000  0.4079222500000000  0.5000000000000000   0.1981241600000000  0.4079222500000000  0.0000000000000000   0.2403037600000000  0.8234425200000000  0.5000000000000000   0.2596962400000000  0.6765574800000000  0.0000000000000000   0.7403037600000000  0.6765574800000000  0.5000000000000000   0.7596962400000000  0.8234425200000000  0.0000000000000000   0.7403037600000000  0.3234425200000000  0.0000000000000000   0.7596962400000000  0.1765574800000000  0.5000000000000000   0.2403037600000000  0.1765574800000000  0.0000000000000000   0.2596962400000000  0.3234425200000000  0.5000000000000000vasp-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     3     1     3 0.000 0.000 0.000