# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9f17f80-ecc4-44c0-9ad0-45b0b0935f68/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 Na3AuS2 / R-3c (167) / materials id 15567](https://mdr.nims.go.jp/datasets/6c822a00-1a43-4cb7-a67d-0c198a29f880)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</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 = 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 S Au   1.0     7.5877915900000001    0.0000000000000000    0.0000000000000000    -3.7938958000000000    6.5712202700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5891292800000016 Na S Au  18  12   6Direct   0.3827913600000000  0.3333333300000000  0.0833333300000000   0.9505419700000000  0.6172086400000000  0.0833333300000000   0.6666666700000000  0.0494580300000000  0.0833333300000000   0.2838753000000000  0.0000000000000000  0.2500000000000000   0.7161246999999999  0.7161246999999999  0.2500000000000000   0.0000000000000000  0.2838753000000000  0.2500000000000000   0.0494580300000000  0.6666666700000000  0.4166666700000000   0.6172086400000000  0.9505419700000000  0.4166666700000000   0.3333333300000000  0.3827913600000000  0.4166666700000000   0.9505419700000000  0.3333333300000000  0.5833333300000000   0.3827913600000000  0.0494580300000000  0.5833333300000000   0.6666666700000000  0.6172086400000000  0.5833333300000000   0.7161246999999999  0.0000000000000000  0.7500000000000000   0.2838753000000000  0.2838753000000000  0.7500000000000000   0.0000000000000000  0.7161246999999999  0.7500000000000000   0.6172086400000000  0.6666666700000000  0.9166666700000000   0.0494580300000000  0.3827913600000000  0.9166666700000000   0.3333333300000000  0.9505419700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.0286596700000000   0.3333333300000000  0.6666666700000000  0.8046736700000000   0.3333333300000000  0.6666666700000000  0.5286596700000000   0.3333333300000000  0.6666666700000000  0.3046736700000000   0.0000000000000000  0.0000000000000000  0.3619930000000000   0.0000000000000000  0.0000000000000000  0.1380070000000000   0.0000000000000000  0.0000000000000000  0.8619930000000000   0.0000000000000000  0.0000000000000000  0.6380070000000000   0.6666666700000000  0.3333333300000000  0.6953263300000000   0.6666666700000000  0.3333333300000000  0.4713403300000000   0.6666666700000000  0.3333333300000000  0.1953263300000000   0.6666666700000000  0.3333333300000000  0.9713403300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     3     1 0.000 0.000 0.000