# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23c43624-bd81-4651-8ca6-396b855f4b7f/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 Cs2Pd3Se4 / Fmmm (69) / materials id 11694](https://mdr.nims.go.jp/datasets/6c84953c-a855-474e-be23-60678bfaf968)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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 Cs Pd Se   1.0     6.4721820200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0468029699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0138050599999993 Cs Pd Se   8  12  16Direct   0.0000000000000000  0.0000000000000000  0.3472583500000000   0.5000000000000000  0.0000000000000000  0.1527416500000000   0.0000000000000000  0.5000000000000000  0.8472583499999999   0.5000000000000000  0.5000000000000000  0.6527416500000001   0.5000000000000000  0.0000000000000000  0.8472583499999999   0.0000000000000000  0.0000000000000000  0.6527416500000001   0.5000000000000000  0.5000000000000000  0.3472583500000000   0.0000000000000000  0.5000000000000000  0.1527416500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.6679040900000000  0.1146637800000000   0.0000000000000000  0.3320959100000000  0.3853362200000000   0.0000000000000000  0.6679040900000000  0.3853362200000000   0.5000000000000000  0.3320959100000000  0.1146637800000000   0.5000000000000000  0.1679040900000000  0.6146637800000000   0.0000000000000000  0.8320959100000000  0.8853362200000000   0.0000000000000000  0.1679040900000000  0.8853362200000000   0.5000000000000000  0.8320959100000000  0.6146637800000000   0.0000000000000000  0.6679040900000000  0.6146637800000000   0.5000000000000000  0.3320959100000000  0.8853362200000000   0.5000000000000000  0.6679040900000000  0.8853362200000000   0.0000000000000000  0.3320959100000000  0.6146637800000000   0.0000000000000000  0.1679040900000000  0.1146637800000000   0.5000000000000000  0.8320959100000000  0.3853362200000000   0.5000000000000000  0.1679040900000000  0.3853362200000000   0.0000000000000000  0.8320959100000000  0.1146637800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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