# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7fd7a1d-0003-45d3-a91f-8eb166b6b547/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 RbPS3 / Immm (71) / materials id 556953](https://mdr.nims.go.jp/datasets/10d3d89d-5e04-4456-88d0-253f3af10aca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 P S   1.0     6.9389602400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5014364899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2342004699999993 Rb P S   4   4  12Direct   0.5000000000000000  0.2600070700000000  0.0000000000000000   0.5000000000000000  0.7399929300000000  0.0000000000000000   0.0000000000000000  0.7600070700000000  0.5000000000000000   0.0000000000000000  0.2399929300000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.1594709000000000   0.0000000000000000  0.5000000000000000  0.8405291000000000   0.5000000000000000  0.0000000000000000  0.6594709000000001   0.5000000000000000  0.0000000000000000  0.3405291000000000   0.0000000000000000  0.6841564700000000  0.0000000000000000   0.7553225000000000  0.5000000000000000  0.2690427800000000   0.7553225000000000  0.5000000000000000  0.7309572200000001   0.0000000000000000  0.3158435300000000  0.0000000000000000   0.2446775000000000  0.5000000000000000  0.2690427800000000   0.2446775000000000  0.5000000000000000  0.7309572200000001   0.5000000000000000  0.1841564700000000  0.5000000000000000   0.2553225000000000  0.0000000000000000  0.7690427800000000   0.2553225000000000  0.0000000000000000  0.2309572200000000   0.5000000000000000  0.8158435300000000  0.5000000000000000   0.7446775000000000  0.0000000000000000  0.7690427800000000   0.7446775000000000  0.0000000000000000  0.2309572200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2     2 0.000 0.000 0.000