# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbad3b56-194a-4ccd-b9d7-a785386d0909/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 NaAuF4 / I4/mcm (140) / materials id 7388](https://mdr.nims.go.jp/datasets/8d09246d-c828-42ac-9233-69bb84f8de37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 F Na Au   1.0     5.6501485100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6501485100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4711599900000003 F Na Au  16   4   4Direct   0.3269302700000000  0.1730697300000000  0.3700734700000000   0.8269302700000000  0.6730697299999999  0.1299265300000000   0.1730697300000000  0.3269302700000000  0.1299265300000000   0.3269302700000000  0.8269302700000000  0.1299265300000000   0.6730697299999999  0.8269302700000000  0.3700734700000000   0.8269302700000000  0.3269302700000000  0.3700734700000000   0.1730697300000000  0.6730697299999999  0.3700734700000000   0.6730697299999999  0.1730697300000000  0.1299265300000000   0.8269302700000000  0.6730697299999999  0.8700734700000000   0.3269302700000000  0.1730697300000000  0.6299265300000000   0.6730697299999999  0.8269302700000000  0.6299265300000000   0.8269302700000000  0.3269302700000000  0.6299265300000000   0.1730697300000000  0.3269302700000000  0.8700734700000000   0.3269302700000000  0.8269302700000000  0.8700734700000000   0.6730697299999999  0.1730697300000000  0.8700734700000000   0.1730697300000000  0.6730697299999999  0.6299265300000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  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     3     3     2 0.000 0.000 0.000