# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25f9285a-c4b1-409d-9743-05d9366f5ed6/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 Rb3Au3Cl8 / C2/c (15) / materials id 27301](https://mdr.nims.go.jp/datasets/48ab53a4-205d-42dc-882d-4c45a883ebe8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 = 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/POSCAR-unitcell Cl Rb Au   1.0    11.8207233100000000    0.0000000000000000   -0.1389477800000000     0.0000000000000000    7.5343328600000001    0.0000000000000000    -2.6528222299999999    0.0000000000000000   17.5856719300000002 Cl Rb Au  32  12  12Direct   0.7040321500000000  0.2045568600000000  0.2430844100000000   0.2959678500000000  0.2045568600000000  0.2569155900000000   0.2959678500000000  0.7954431399999999  0.7569155900000000   0.7040321500000000  0.7954431399999999  0.7430844100000000   0.5393602300000000  0.7984745799999999  0.3811440300000000   0.4606397700000000  0.7984745799999999  0.1188559700000000   0.4606397700000000  0.2015254200000000  0.6188559700000000   0.5393602300000000  0.2015254200000000  0.8811440300000000   0.4339214600000000  0.7181788400000000  0.5747758300000000   0.5660785400000000  0.7181788400000000  0.9252241700000000   0.5660785400000000  0.2818211600000000  0.4252241700000000   0.4339214600000000  0.2818211600000000  0.0747758300000000   0.8195447100000000  0.0171007000000000  0.9257068900000001   0.1804552900000000  0.0171007000000000  0.5742931099999999   0.1804552900000000  0.9828993000000000  0.0742931100000000   0.8195447100000000  0.9828993000000000  0.4257068900000000   0.2040321500000000  0.7045568500000000  0.2430844100000000   0.7959678500000000  0.7045568500000000  0.2569155900000000   0.7959678500000000  0.2954431500000000  0.7569155900000000   0.2040321500000000  0.2954431500000000  0.7430844100000000   0.0393602300000000  0.2984745800000000  0.3811440300000000   0.9606397700000000  0.2984745800000000  0.1188559700000000   0.9606397700000000  0.7015254200000001  0.6188559700000000   0.0393602300000000  0.7015254200000001  0.8811440300000000   0.9339214600000000  0.2181788400000000  0.5747758300000000   0.0660785400000000  0.2181788400000000  0.9252241700000000   0.0660785400000000  0.7818211600000000  0.4252241700000000   0.9339214600000000  0.7818211600000000  0.0747758300000000   0.3195447100000000  0.5171007000000001  0.9257068900000001   0.6804552900000000  0.5171007000000001  0.5742931099999999   0.6804552900000000  0.4828993000000000  0.0742931100000000   0.3195447100000000  0.4828993000000000  0.4257068900000000   0.5000000000000000  0.5063257999999999  0.7500000000000000   0.5000000000000000  0.4936742000000000  0.2500000000000000   0.6808123300000000  0.9860060800000000  0.5745995600000000   0.3191876700000000  0.9860060800000000  0.9254004400000000   0.3191876700000000  0.0139939200000000  0.4254004400000000   0.6808123300000000  0.0139939200000000  0.0745995600000000   0.0000000000000000  0.0063258000000000  0.7500000000000000   0.0000000000000000  0.9936742000000000  0.2500000000000000   0.1808123300000000  0.4860060800000000  0.5745995600000000   0.8191876700000000  0.4860060800000000  0.9254004400000000   0.8191876700000000  0.5139939200000000  0.4254004400000000   0.1808123300000000  0.5139939200000000  0.0745995600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6106159799999999  0.9957228200000000  0.8069693300000000   0.3893840200000000  0.9957228200000000  0.6930306700000000   0.3893840200000000  0.0042771800000000  0.1930306700000000   0.6106159799999999  0.0042771800000000  0.3069693300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1106159800000000  0.4957228200000000  0.8069693300000000   0.8893840200000001  0.4957228200000000  0.6930306700000000   0.8893840200000001  0.5042771800000000  0.1930306700000000   0.1106159800000000  0.5042771800000000  0.3069693300000000vasp-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     2     3     1 0.000 0.000 0.000