# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36227d08-d5d2-48b7-8c0c-426ef3ad43a1/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 K2Na3SiP3 / Pnma (62) / materials id 541694](https://mdr.nims.go.jp/datasets/a3508794-fda5-42e9-81e9-b3197fbcf8e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  36</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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/POSCAR-unitcell Na K Si P   1.0    14.5604820299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7204325599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1554014000000006 Na K Si P  12   8   4  12Direct   0.5583684000000000  0.2500000000000000  0.4281960100000000   0.4416316000000000  0.7500000000000000  0.5718039900000000   0.9416316000000000  0.7500000000000000  0.9281960100000000   0.0583684000000000  0.2500000000000000  0.0718039900000000   0.0866104500000000  0.2500000000000000  0.8218043600000000   0.9133895500000000  0.7500000000000000  0.1781956400000000   0.4133895500000000  0.7500000000000000  0.3218043600000000   0.5866104500000000  0.2500000000000000  0.6781956400000000   0.2559403900000000  0.2500000000000000  0.2360040300000000   0.7440596100000000  0.7500000000000000  0.7639959700000000   0.2440596100000000  0.7500000000000000  0.7360040299999999   0.7559403900000000  0.2500000000000000  0.2639959700000000   0.3016948900000000  0.2500000000000000  0.9434561100000000   0.6983051100000000  0.7500000000000000  0.0565438900000000   0.1983051100000000  0.7500000000000000  0.4434561100000000   0.8016948900000000  0.2500000000000000  0.5565438899999999   0.5082276100000001  0.2500000000000000  0.1407061700000000   0.4917723900000000  0.7500000000000000  0.8592938300000000   0.9917723899999999  0.7500000000000000  0.6407061700000001   0.0082276100000000  0.2500000000000000  0.3592938300000000   0.2976471700000000  0.2500000000000000  0.5878730400000001   0.7023528299999999  0.7500000000000000  0.4121269600000000   0.2023528300000000  0.7500000000000000  0.0878730400000000   0.7976471700000000  0.2500000000000000  0.9121269600000000   0.1491466000000000  0.2500000000000000  0.6102039900000000   0.8508534000000000  0.7500000000000000  0.3897960100000000   0.3508534000000000  0.7500000000000000  0.1102039900000000   0.6491466000000000  0.2500000000000000  0.8897960100000000   0.3579195800000000  0.2500000000000000  0.4350351100000000   0.6420804200000000  0.7500000000000000  0.5649648899999999   0.1420804200000000  0.7500000000000000  0.9350351100000001   0.8579195800000000  0.2500000000000000  0.0649648900000000   0.3901768600000000  0.2500000000000000  0.7176041300000000   0.6098231400000000  0.7500000000000000  0.2823958700000000   0.1098231400000000  0.7500000000000000  0.2176041300000000   0.8901768600000000  0.2500000000000000  0.7823958700000000vasp-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     1     4     2 0.000 0.000 0.000