# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96dfb4ab-3cd8-4ed3-ab3a-1228f19428bb/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 Cs3H5Pd / P4/mbm (127) / materials id 643006](https://mdr.nims.go.jp/datasets/f037b610-b6da-4dff-81c3-45bc4bc8ff61)

## 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>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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs H Pd   1.0     7.9051889400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9051889400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1424897500000002 Cs H Pd   6  10   2Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6844123900000000  0.1844123900000000  0.5000000000000000   0.3155876100000000  0.8155876100000000  0.5000000000000000   0.8155876100000000  0.6844123900000000  0.5000000000000000   0.1844123900000000  0.3155876100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1060129400000000  0.6060129400000001  0.8132480000000000   0.8939870599999999  0.3939870600000000  0.8132480000000000   0.3939870600000000  0.1060129400000000  0.8132480000000000   0.6060129400000001  0.8939870599999999  0.8132480000000000   0.8939870599999999  0.3939870600000000  0.1867520000000000   0.1060129400000000  0.6060129400000001  0.1867520000000000   0.6060129400000001  0.8939870599999999  0.1867520000000000   0.3939870600000000  0.1060129400000000  0.1867520000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     3 0.000 0.000 0.000