# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54c15ce7-69d9-49b9-8670-2ed31afe7597/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 AuCl / I4_1/amd (141) / materials id 32780](https://mdr.nims.go.jp/datasets/b548e0d6-9f1e-4e28-a3fa-60c1464a29b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Au Cl   1.0     6.7991272699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7991272699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4156157000000000 Au Cl   8   8Direct   0.2500000000000000  0.0000000000000000  0.3750000000000000   0.0000000000000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.5000000000000000  0.8750000000000000   0.7500000000000000  0.5000000000000000  0.8750000000000000   0.5000000000000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.0000000000000000  0.3750000000000000   0.5000000000000000  0.5000000000000000  0.6930158200000001   0.0000000000000000  0.0000000000000000  0.8069841799999999   0.5000000000000000  0.0000000000000000  0.9430158199999999   0.0000000000000000  0.5000000000000000  0.0569841800000000   0.0000000000000000  0.0000000000000000  0.1930158200000000   0.5000000000000000  0.5000000000000000  0.3069841800000000   0.0000000000000000  0.5000000000000000  0.4430158200000000   0.5000000000000000  0.0000000000000000  0.5569841799999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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