# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb56c763-a011-4ace-8e15-25a0ae05a25d/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 Na3AuO3 / P4_2/mnm (136) / materials id 768915](https://mdr.nims.go.jp/datasets/e46abf7f-2726-4723-9aa5-2a1fb8c4141f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 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>  12</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Au O   1.0     9.3992313099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3992313099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5265600199999998 Na Au O  12   4  12Direct   0.3749811500000000  0.8780398700000001  0.0000000000000000   0.6219601299999999  0.8749811500000000  0.5000000000000000   0.1451888600000000  0.8548111400000000  0.5000000000000000   0.6451888600000000  0.6451888600000000  0.0000000000000000   0.1219601300000000  0.6250188500000000  0.0000000000000000   0.8749811500000000  0.6219601299999999  0.5000000000000000   0.1250188500000000  0.3780398700000000  0.5000000000000000   0.8780398700000001  0.3749811500000000  0.0000000000000000   0.3548111400000000  0.3548111400000000  0.0000000000000000   0.8548111400000000  0.1451888600000000  0.5000000000000000   0.3780398700000000  0.1250188500000000  0.5000000000000000   0.6250188500000000  0.1219601300000000  0.0000000000000000   0.8838830200000000  0.8838830200000000  0.0000000000000000   0.3838830200000000  0.6161169799999999  0.5000000000000000   0.6161169799999999  0.3838830200000000  0.5000000000000000   0.1161169800000000  0.1161169800000000  0.0000000000000000   0.1019401700000000  0.8980598300000000  0.0000000000000000   0.6725253500000000  0.8854824100000001  0.0000000000000000   0.3854824100000000  0.8274746500000000  0.5000000000000000   0.8854824100000001  0.6725253500000000  0.0000000000000000   0.1725253500000000  0.6145175899999999  0.5000000000000000   0.6019401700000000  0.6019401700000000  0.5000000000000000   0.3980598300000000  0.3980598300000000  0.5000000000000000   0.8274746500000000  0.3854824100000000  0.5000000000000000   0.1145175900000000  0.3274746500000000  0.0000000000000000   0.6145175899999999  0.1725253500000000  0.5000000000000000   0.3274746500000000  0.1145175900000000  0.0000000000000000   0.8980598300000000  0.1019401700000000  0.0000000000000000vasp-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     2     4 0.000 0.000 0.000