# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e6b3da7-98f4-4068-a06f-ea00c1f08f1d/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 Cs2Pt3Se4 / Fmmm (69) / materials id 14338](https://mdr.nims.go.jp/datasets/17a87944-7558-4f6b-baa5-7fdaaee0d1dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>  48</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 299.367900     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 Se Cs Pt   1.0     6.6269312800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3327852700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6866464299999997 Se Cs Pt  16   8  12Direct   0.5000000000000000  0.6677852200000001  0.8858150500000000   0.5000000000000000  0.3322147800000000  0.8858150500000000   0.0000000000000000  0.3322147800000000  0.6141849500000001   0.0000000000000000  0.6677852200000001  0.6141849500000001   0.5000000000000000  0.1677852200000000  0.3858150500000000   0.5000000000000000  0.8322147799999999  0.3858150500000000   0.0000000000000000  0.8322147799999999  0.1141849500000000   0.0000000000000000  0.1677852200000000  0.1141849500000000   0.0000000000000000  0.6677852200000001  0.3858150500000000   0.0000000000000000  0.3322147800000000  0.3858150500000000   0.5000000000000000  0.3322147800000000  0.1141849500000000   0.5000000000000000  0.6677852200000001  0.1141849500000000   0.0000000000000000  0.1677852200000000  0.8858150500000000   0.0000000000000000  0.8322147799999999  0.8858150500000000   0.5000000000000000  0.8322147799999999  0.6141849500000001   0.5000000000000000  0.1677852200000000  0.6141849500000001   0.0000000000000000  0.0000000000000000  0.6459698899999999   0.5000000000000000  0.0000000000000000  0.8540301100000001   0.0000000000000000  0.5000000000000000  0.1459698900000000   0.5000000000000000  0.5000000000000000  0.3540301100000000   0.5000000000000000  0.0000000000000000  0.1459698900000000   0.0000000000000000  0.0000000000000000  0.3540301100000000   0.5000000000000000  0.5000000000000000  0.6459698899999999   0.0000000000000000  0.5000000000000000  0.8540301100000001   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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