# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd683a55-8fe2-40d1-ac44-6455002106d6/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 Cs3H5Pt / P4/mbm (127) / materials id 643005](https://mdr.nims.go.jp/datasets/8dd7a936-e44e-4acd-9175-97e448cbc1d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</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 = 325.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs H Pt   1.0     7.9110832400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9110832400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0941297199999998 Cs H Pt   6  10   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1841613800000000  0.6841613799999999  0.5000000000000000   0.8158386200000000  0.3158386200000000  0.5000000000000000   0.3158386200000000  0.1841613800000000  0.5000000000000000   0.6841613799999999  0.8158386200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6062249500000000  0.1062249500000000  0.8113307800000000   0.3937750500000000  0.8937750500000000  0.8113307800000000   0.8937750500000000  0.6062249500000000  0.8113307800000000   0.1062249500000000  0.3937750500000000  0.8113307800000000   0.3937750500000000  0.8937750500000000  0.1886692200000000   0.6062249500000000  0.1062249500000000  0.1886692200000000   0.1062249500000000  0.3937750500000000  0.1886692200000000   0.8937750500000000  0.6062249500000000  0.1886692200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     3 0.000 0.000 0.000