# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70dbd208-9b0e-45fa-bed1-a2bbc6a12c7c/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 K2NaInP2 / Ibam (72) / materials id 21511](https://mdr.nims.go.jp/datasets/b5d43b93-16c4-4488-87b7-7ac631d82966)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  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>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 P K In   1.0     6.5922952900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.8910709099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5843430400000003 Na P K In   4   8   8   4Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.7849461600000001  0.4003920800000000  0.5000000000000000   0.7150538399999999  0.0996079200000000  0.0000000000000000   0.2849461600000000  0.0996079200000000  0.5000000000000000   0.2150538400000000  0.4003920800000000  0.0000000000000000   0.2849461600000000  0.9003920800000000  0.0000000000000000   0.2150538400000000  0.5996079200000000  0.5000000000000000   0.7849461600000001  0.5996079200000000  0.0000000000000000   0.7150538399999999  0.9003920800000000  0.5000000000000000   0.7607833800000000  0.1769168600000000  0.5000000000000000   0.7392166200000000  0.3230831400000000  0.0000000000000000   0.2607833800000000  0.3230831400000000  0.5000000000000000   0.2392166200000000  0.1769168600000000  0.0000000000000000   0.2607833800000000  0.6769168600000000  0.0000000000000000   0.2392166200000000  0.8230831400000000  0.5000000000000000   0.7607833800000000  0.8230831400000000  0.0000000000000000   0.7392166200000000  0.6769168600000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-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