# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13bcf2b1-f65e-4b0a-9b4d-9485cbd654d8/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 Rb3H5Pd / P4/mbm (127) / materials id 643022](https://mdr.nims.go.jp/datasets/d2868843-6a15-4fde-a375-00d1a6df2cff)

## 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>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 Rb H Pd   1.0     7.5936135900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5936135900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9155875399999998 Rb H Pd   6  10   2Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6845052000000000  0.1845052000000000  0.5000000000000000   0.3154948000000000  0.8154948000000000  0.5000000000000000   0.8154948000000000  0.6845052000000000  0.5000000000000000   0.1845052000000000  0.3154948000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1100648600000000  0.6100648600000000  0.8060978000000000   0.8899351400000000  0.3899351400000000  0.8060978000000000   0.3899351400000000  0.1100648600000000  0.8060978000000000   0.6100648600000000  0.8899351400000000  0.8060978000000000   0.8899351400000000  0.3899351400000000  0.1939022000000000   0.1100648600000000  0.6100648600000000  0.1939022000000000   0.6100648600000000  0.8899351400000000  0.1939022000000000   0.3899351400000000  0.1100648600000000  0.1939022000000000   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     3     3     3 0.000 0.000 0.000