# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/302ca14e-96bc-4c85-aae4-b1561906716a/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 Ba2H6Pt / Cmce (64) / materials id 643253](https://mdr.nims.go.jp/datasets/8141edd0-e9c3-42c2-8ff6-e994a6857d84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  96</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/POSCAR-unitcell Ba H Pt   1.0    14.4288166699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8289265800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8296560399999997 Ba H Pt   8  24   4Direct   0.3592291100000000  0.5000000000000000  0.5000000000000000   0.3592291100000000  0.0000000000000000  0.0000000000000000   0.1407708900000000  0.0000000000000000  0.5000000000000000   0.1407708900000000  0.5000000000000000  0.0000000000000000   0.8592291100000000  0.0000000000000000  0.5000000000000000   0.8592291100000000  0.5000000000000000  0.0000000000000000   0.6407708900000000  0.5000000000000000  0.5000000000000000   0.6407708900000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500840700000000  0.7500000000000000   0.2500000000000000  0.2499159300000000  0.2500000000000000   0.2500000000000000  0.7499159300000000  0.2500000000000000   0.2500000000000000  0.2500840700000000  0.7500000000000000   0.1154043200000000  0.5000000000000000  0.5000000000000000   0.1154043200000000  0.0000000000000000  0.0000000000000000   0.3845956800000000  0.0000000000000000  0.5000000000000000   0.3845956800000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7054140500000000  0.7052948600000000   0.0000000000000000  0.2945859500000000  0.2947051400000000   0.0000000000000000  0.7945859500000000  0.2052948600000000   0.0000000000000000  0.2054140500000000  0.7947051400000000   0.7500000000000000  0.2500840700000000  0.7500000000000000   0.7500000000000000  0.7499159300000000  0.2500000000000000   0.7500000000000000  0.2499159300000000  0.2500000000000000   0.7500000000000000  0.7500840700000000  0.7500000000000000   0.6154043200000000  0.0000000000000000  0.5000000000000000   0.6154043200000000  0.5000000000000000  0.0000000000000000   0.8845956800000000  0.5000000000000000  0.5000000000000000   0.8845956800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2054140500000000  0.7052948600000000   0.5000000000000000  0.7945859500000000  0.2947051400000000   0.5000000000000000  0.2945859500000000  0.2052948600000000   0.5000000000000000  0.7054140500000000  0.7947051400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  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     1     3     3 0.000 0.000 0.000