# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa533b15-c3ee-4aa6-abdb-2542900f0219/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 Rb2AgAu3I8 / C2/c (15) / materials id 570536](https://mdr.nims.go.jp/datasets/fc44d046-9072-4d6f-9401-73a498e611ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</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 = 387.224500     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 Rb Ag Au I   1.0    13.2018388099999999    0.0000000000000000   -0.1657104800000000     0.0000000000000000    7.5349430000000002    0.0000000000000000    -4.4742750100000004    0.0000000000000000   20.1897145500000015 Rb Ag Au I   8   4  12  32Direct   0.2046805900000000  0.4814075600000000  0.0899266800000000   0.2046805900000000  0.5185924399999999  0.5899266800000000   0.2953194100000000  0.0185924400000000  0.9100733200000000   0.2953194100000000  0.9814075600000000  0.4100733200000000   0.7046805899999999  0.9814075600000000  0.0899266800000000   0.7046805899999999  0.0185924400000000  0.5899266800000000   0.7953194100000001  0.5185924399999999  0.9100733200000000   0.7953194100000001  0.4814075600000000  0.4100733200000000   0.5000000000000000  0.5069226800000000  0.7500000000000000   0.5000000000000000  0.4930773200000000  0.2500000000000000   0.0000000000000000  0.0069226800000000  0.7500000000000000   0.0000000000000000  0.9930773200000000  0.2500000000000000   0.0942018600000000  0.5119502200000000  0.3046965400000000   0.4057981400000000  0.9880497800000000  0.6953034600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4057981400000000  0.0119502200000000  0.1953034600000000   0.0942018600000000  0.4880497800000000  0.8046965400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5942018600000001  0.0119502200000000  0.3046965400000000   0.9057981400000000  0.4880497800000000  0.6953034600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9057981400000000  0.5119502200000000  0.1953034600000000   0.5942018600000001  0.9880497800000000  0.8046965400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1719298600000000  0.2268998500000000  0.7504917200000000   0.3042967800000000  0.5246134099999999  0.9296458700000000   0.1719298600000000  0.7731001500000000  0.2504917200000000   0.0303107300000000  0.7651145600000000  0.8571444200000000   0.1957032200000000  0.0246134100000000  0.5703541300000000   0.4696892700000000  0.7348854400000000  0.1428555800000000   0.4489209000000000  0.2277430400000000  0.0683373000000000   0.3042967800000000  0.4753865900000000  0.4296458700000000   0.3280701400000000  0.7268998500000000  0.7495082800000000   0.4489209000000000  0.7722569600000000  0.5683373000000000   0.1957032200000000  0.9753865900000001  0.0703541300000000   0.0510791000000000  0.2722569600000000  0.9316627000000000   0.4696892700000000  0.2651145600000000  0.6428555800000000   0.0510791000000000  0.7277430400000000  0.4316627000000000   0.3280701400000000  0.2731001500000000  0.2495082800000000   0.0303107300000000  0.2348854400000000  0.3571444200000000   0.6719298600000000  0.7268998500000000  0.7504917200000000   0.8042967800000000  0.0246134100000000  0.9296458700000000   0.6719298600000000  0.2731001500000000  0.2504917200000000   0.5303107300000001  0.2651145600000000  0.8571444200000000   0.6957032200000000  0.5246134099999999  0.5703541300000000   0.9696892700000000  0.2348854400000000  0.1428555800000000   0.9489209000000000  0.7277430400000000  0.0683373000000000   0.8042967800000000  0.9753865900000001  0.4296458700000000   0.8280701400000000  0.2268998500000000  0.7495082800000000   0.9489209000000000  0.2722569600000000  0.5683373000000000   0.6957032200000000  0.4753865900000000  0.0703541300000000   0.5510790999999999  0.7722569600000000  0.9316627000000000   0.9696892700000000  0.7651145600000000  0.6428555800000000   0.5510790999999999  0.2277430400000000  0.4316627000000000   0.8280701400000000  0.7731001500000000  0.2495082800000000   0.5303107300000001  0.7348854400000000  0.3571444200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1     3     1 0.000 0.000 0.000