# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff8f301c-12ea-4a11-a612-71bc5b26961c/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 Rb2Pd3S4 / Fmmm (69) / materials id 11695](https://mdr.nims.go.jp/datasets/fd34f656-cbd4-4010-b1a7-475fe94f1dd6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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/POSCAR-unitcell S Rb Pd   1.0     6.2112521799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5254026799999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1610582399999991 S Rb Pd  16   8  12Direct   0.5000000000000000  0.1681410200000000  0.1155036300000000   0.0000000000000000  0.1681410200000000  0.3844963700000000   0.5000000000000000  0.8318589800000000  0.1155036300000000   0.0000000000000000  0.8318589800000000  0.3844963700000000   0.5000000000000000  0.6681410200000000  0.6155036300000001   0.0000000000000000  0.6681410200000000  0.8844963700000000   0.5000000000000000  0.3318589800000000  0.6155036300000001   0.0000000000000000  0.3318589800000000  0.8844963700000000   0.0000000000000000  0.1681410200000000  0.6155036300000001   0.5000000000000000  0.1681410200000000  0.8844963700000000   0.0000000000000000  0.8318589800000000  0.6155036300000001   0.5000000000000000  0.8318589800000000  0.8844963700000000   0.0000000000000000  0.6681410200000000  0.1155036300000000   0.5000000000000000  0.6681410200000000  0.3844963700000000   0.0000000000000000  0.3318589800000000  0.1155036300000000   0.5000000000000000  0.3318589800000000  0.3844963700000000   0.0000000000000000  0.0000000000000000  0.1572858900000000   0.5000000000000000  0.0000000000000000  0.3427141100000000   0.0000000000000000  0.5000000000000000  0.6572858900000000   0.5000000000000000  0.5000000000000000  0.8427141100000000   0.5000000000000000  0.0000000000000000  0.6572858900000000   0.0000000000000000  0.0000000000000000  0.8427141100000000   0.5000000000000000  0.5000000000000000  0.1572858900000000   0.0000000000000000  0.5000000000000000  0.3427141100000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000vasp-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     1 0.000 0.000 0.000