# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1916e486-accf-4d4c-9961-8acfd0f34590/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 NaTi2Ga5O12 / Pbam (55) / materials id 554441](https://mdr.nims.go.jp/datasets/04b2fc31-ab33-49b7-9ae0-071a6cfde5c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  30</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Ti Ga O   1.0     9.3735866800000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.6884814200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    2.9969187499999999 Na Ti Ga O   2   4  10  24Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7289949800000000  0.3565293800000000  0.5000000000000000   0.2710050200000000  0.6434706200000000  0.5000000000000000   0.7710050200000000  0.8565293800000000  0.5000000000000000   0.2289949800000000  0.1434706200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4918824000000000  0.8013079400000001  0.0000000000000000   0.0081176000000000  0.3013079400000000  0.0000000000000000   0.5081175999999998  0.1986920600000000  0.0000000000000000   0.1959387000000000  0.8531144600000000  0.5000000000000000   0.8040613000000000  0.1468855400000000  0.5000000000000000   0.9918824000000001  0.6986920599999999  0.0000000000000000   0.6959387000000000  0.6468855400000000  0.5000000000000000   0.3040613000000000  0.3531144600000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3953079900000000  0.5546253000000000  0.5000000000000000   0.1395528200000000  0.9090358199999999  0.0000000000000000   0.1064899800000000  0.3578785600000000  0.5000000000000000   0.3577574700000000  0.7056267800000000  0.0000000000000000   0.3935100200000000  0.8578785600000001  0.5000000000000000   0.6064899800000000  0.1421214400000000  0.5000000000000000   0.1046920100000000  0.0546253000000000  0.5000000000000000   0.8604471800000000  0.0909641800000000  0.0000000000000000   0.6395528200000000  0.5909641800000001  0.0000000000000000   0.8577574700000000  0.7943732200000000  0.0000000000000000   0.1422425300000000  0.2056267800000000  0.0000000000000000   0.1446373400000000  0.6042429700000000  0.0000000000000000   0.6128921199999999  0.7548552500000000  0.5000000000000000   0.8553626599999999  0.3957570300000000  0.0000000000000000   0.6422425300000000  0.2943732200000000  0.0000000000000000   0.6446373400000001  0.8957570300000000  0.0000000000000000   0.8953079900000001  0.9453747000000000  0.5000000000000000   0.1128921200000000  0.7451447500000000  0.5000000000000000   0.6046920099999999  0.4453747000000000  0.5000000000000000   0.8871078800000000  0.2548552500000000  0.5000000000000000   0.3604471800000000  0.4090358200000000  0.0000000000000000   0.3871078800000000  0.2451447500000000  0.5000000000000000   0.3553626600000000  0.1042429700000000  0.0000000000000000   0.8935100200000000  0.6421214399999999  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     7 0.000 0.000 0.000