# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a4218e4-0bd2-40f8-8e4b-510c097264ce/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 Cs2Pd3S4 / Fmmm (69) / materials id 510268](https://mdr.nims.go.jp/datasets/90c5b610-4c04-4d92-b251-973b1764bf8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 = 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 Pd Cs S   1.0     6.2516860799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6002698399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8252100900000006 Pd Cs S  12   8  16Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6600153300000000   0.0000000000000000  0.0000000000000000  0.8399846700000000   0.5000000000000000  0.5000000000000000  0.1600153300000000   0.0000000000000000  0.5000000000000000  0.3399846700000000   0.0000000000000000  0.0000000000000000  0.1600153300000000   0.5000000000000000  0.0000000000000000  0.3399846700000000   0.0000000000000000  0.5000000000000000  0.6600153300000000   0.5000000000000000  0.5000000000000000  0.8399846700000000   0.5000000000000000  0.1681511100000000  0.8909759900000001   0.5000000000000000  0.8318488900000001  0.8909759900000001   0.0000000000000000  0.8318488900000001  0.6090240099999999   0.0000000000000000  0.1681511100000000  0.6090240099999999   0.5000000000000000  0.6681511099999999  0.3909759900000000   0.5000000000000000  0.3318488900000000  0.3909759900000000   0.0000000000000000  0.3318488900000000  0.1090240100000000   0.0000000000000000  0.6681511099999999  0.1090240100000000   0.0000000000000000  0.1681511100000000  0.3909759900000000   0.0000000000000000  0.8318488900000001  0.3909759900000000   0.5000000000000000  0.8318488900000001  0.1090240100000000   0.5000000000000000  0.1681511100000000  0.1090240100000000   0.0000000000000000  0.6681511099999999  0.8909759900000001   0.0000000000000000  0.3318488900000000  0.8909759900000001   0.5000000000000000  0.3318488900000000  0.6090240099999999   0.5000000000000000  0.6681511099999999  0.6090240099999999vasp-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