# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8283e084-7d8c-4ccd-b4e7-97c699f9da87/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 RbAuI3 / C2/m (12) / materials id 568666](https://mdr.nims.go.jp/datasets/f3867247-63ed-4bfb-8220-49abc61d4f63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 = 298.925900     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 Rb Au I   1.0    13.4498290600000008    0.0000000000000000   -0.0221405300000000     0.0000000000000000    7.9025113400000002    0.0000000000000000    -4.0604667399999999    0.0000000000000000    7.3218332600000000 Rb Au I   4   4  12Direct   0.7721549300000000  0.5000000000000000  0.7800940500000000   0.2278450700000000  0.5000000000000000  0.2199059500000000   0.2721549300000000  0.0000000000000000  0.7800940500000000   0.7278450700000000  0.0000000000000000  0.2199059500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2216153800000000  0.5000000000000000  0.6583113800000000   0.9711589200000000  0.2382841300000000  0.2006099300000000   0.0288410800000000  0.7617158700000000  0.7993900700000001   0.0288410800000000  0.2382841300000000  0.7993900700000001   0.9711589200000000  0.7617158700000000  0.2006099300000000   0.7783846200000000  0.5000000000000000  0.3416886200000000   0.7216153800000000  0.0000000000000000  0.6583113800000000   0.4711589200000000  0.7382841300000000  0.2006099300000000   0.5288410800000001  0.2617158700000000  0.7993900700000001   0.5288410800000001  0.7382841300000000  0.7993900700000001   0.4711589200000000  0.2617158700000000  0.2006099300000000   0.2783846200000000  0.0000000000000000  0.3416886200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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