# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76c59e24-545b-4a45-a67c-6f3fd6fc63d1/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 Rb3VS4 / Pnma (62) / materials id 505721](https://mdr.nims.go.jp/datasets/64184983-3f47-4591-bf7b-0e4a9670706f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>    <rc><c>  64</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 = 342.774900     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 V S   1.0     9.3661903599999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8964556100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3920543399999996 Rb V S  12   4  16Direct   0.0479374100000000  0.4571871900000000  0.7925139800000001   0.4520625900000000  0.5428128100000000  0.2925139800000000   0.5479374100000001  0.0428128100000000  0.7074860199999999   0.9520625900000000  0.9571871900000000  0.2074860200000000   0.9520625900000000  0.5428128100000000  0.2074860200000000   0.5479374100000001  0.4571871900000000  0.7074860199999999   0.4520625900000000  0.9571871900000000  0.2925139800000000   0.0479374100000000  0.0428128100000000  0.7925139800000001   0.1452215400000000  0.7500000000000000  0.5864514800000000   0.3547784600000000  0.2500000000000000  0.0864514800000000   0.6452215400000000  0.7500000000000000  0.9135485200000000   0.8547784600000000  0.2500000000000000  0.4135485200000000   0.7790491800000000  0.2500000000000000  0.9838372000000000   0.7209508200000000  0.7500000000000000  0.4838372000000000   0.2790491800000000  0.2500000000000000  0.5161628000000000   0.2209508200000000  0.7500000000000000  0.0161628000000000   0.7946047000000001  0.2500000000000000  0.7558616499999999   0.7053952999999999  0.7500000000000000  0.2558616500000000   0.2946047000000000  0.2500000000000000  0.7441383500000001   0.2053953000000000  0.7500000000000000  0.2441383500000000   0.0086094000000000  0.7500000000000000  0.9273723900000000   0.4913906000000000  0.2500000000000000  0.4273723900000000   0.5086094000000000  0.7500000000000000  0.5726276100000001   0.9913906000000000  0.2500000000000000  0.0726276100000000   0.3317143600000000  0.5873089899999999  0.9507076000000000   0.1682856400000000  0.4126910100000000  0.4507076000000000   0.8317143600000000  0.9126910100000000  0.5492924000000000   0.6682856400000000  0.0873089900000000  0.0492924000000000   0.6682856400000000  0.4126910100000000  0.0492924000000000   0.8317143600000000  0.5873089899999999  0.5492924000000000   0.1682856400000000  0.0873089900000000  0.4507076000000000   0.3317143600000000  0.9126910100000000  0.9507076000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 342.774900     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     2 0.000 0.000 0.000