# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a727daf-1314-4079-b321-9afbc12412f3/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 RbAuO / I4/mmm (139) / materials id 10547](https://mdr.nims.go.jp/datasets/26e8822a-b39f-41ac-bac0-d1e4ca908e0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 O Rb Au   1.0     9.9169564900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9169564900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8520537600000004 O Rb Au   8   8   8Direct   0.2118537500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7118537500000000  0.0000000000000000   0.0000000000000000  0.2881462500000000  0.0000000000000000   0.7881462500000000  0.5000000000000000  0.5000000000000000   0.7118537500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2118537500000000  0.5000000000000000   0.5000000000000000  0.7881462500000000  0.5000000000000000   0.2881462500000000  0.0000000000000000  0.0000000000000000   0.1954956500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6954956500000000  0.5000000000000000   0.0000000000000000  0.3045043500000000  0.5000000000000000   0.8045043500000000  0.5000000000000000  0.0000000000000000   0.6954956500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1954956500000000  0.0000000000000000   0.5000000000000000  0.8045043500000000  0.0000000000000000   0.3045043500000000  0.0000000000000000  0.5000000000000000   0.3513436100000000  0.3513436100000000  0.5000000000000000   0.6486563900000000  0.3513436100000000  0.5000000000000000   0.8513436100000000  0.1486563900000000  0.0000000000000000   0.1486563900000000  0.1486563900000000  0.0000000000000000   0.8513436100000000  0.8513436100000000  0.0000000000000000   0.1486563900000000  0.8513436100000000  0.0000000000000000   0.3513436100000000  0.6486563900000000  0.5000000000000000   0.6486563900000000  0.6486563900000000  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     2     3 0.000 0.000 0.000