# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/714f13cc-86b4-4e43-8bf1-fd8f6e92e42d/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 RbAuCl4 / C2/c (15) / materials id 569442](https://mdr.nims.go.jp/datasets/690612a1-6ad9-4eae-8f94-fafbe070e7ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  96</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/POSCAR-unitcell Rb Au Cl   1.0    12.2971239499999996    0.0000000000000000    0.0985481700000000     0.0000000000000000    5.8602339700000003    0.0000000000000000    -2.0441455300000002    0.0000000000000000    9.7034365200000003 Rb Au Cl   4   4  16Direct   0.5000000000000000  0.2630619500000000  0.2500000000000000   0.5000000000000000  0.7369380500000000  0.7500000000000000   0.0000000000000000  0.7630619500000000  0.2500000000000000   0.0000000000000000  0.2369380500000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5617161200000000  0.2414806300000000  0.9294542200000000   0.2676094500000000  0.4627835500000000  0.8490200600000000   0.4382838800000000  0.2414806300000000  0.5705457800000000   0.4382838800000000  0.7585193700000000  0.0705457800000000   0.7323905500000000  0.5372164500000001  0.1509799400000000   0.7323905500000000  0.4627835500000000  0.6509799400000000   0.2676094500000000  0.5372164500000001  0.3490200600000000   0.5617161200000000  0.7585193700000000  0.4294542200000000   0.0617161200000000  0.7414806300000000  0.9294542200000000   0.7676094500000000  0.9627835500000000  0.8490200600000000   0.9382838800000000  0.7414806300000000  0.5705457800000000   0.9382838800000000  0.2585193700000000  0.0705457800000000   0.2323905500000000  0.0372164500000000  0.1509799400000000   0.2323905500000000  0.9627835500000000  0.6509799400000000   0.7676094500000000  0.0372164500000000  0.3490200600000000   0.0617161200000000  0.2585193700000000  0.4294542200000000vasp-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     2 0.000 0.000 0.000