# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0956d848-8a8a-4cd1-a98b-cae5c26ba371/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 Rb3ZnH5 / I4/mcm (140) / materials id 643651](https://mdr.nims.go.jp/datasets/5338fb9d-3395-4712-8bda-53b2fbe5406f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 Rb Zn H   1.0     7.7113244400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7113244400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4831697399999992 Rb Zn H  12   4  20Direct   0.8215581500000000  0.6784418500000000  0.0000000000000000   0.6784418500000000  0.8215581500000000  0.5000000000000000   0.3215581500000000  0.8215581500000000  0.0000000000000000   0.6784418500000000  0.1784418500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.3215581500000000  0.1784418500000000  0.5000000000000000   0.1784418500000000  0.3215581500000000  0.0000000000000000   0.8215581500000000  0.3215581500000000  0.5000000000000000   0.1784418500000000  0.6784418500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8777879400000000  0.6222120600000001  0.3348217000000000   0.1222120600000000  0.3777879400000000  0.3348217000000000   0.3777879400000000  0.8777879400000000  0.3348217000000000   0.6222120600000001  0.1222120600000000  0.3348217000000000   0.6222120600000001  0.8777879400000000  0.1651783000000000   0.3777879400000000  0.1222120600000000  0.1651783000000000   0.1222120600000000  0.6222120600000001  0.1651783000000000   0.8777879400000000  0.3777879400000000  0.1651783000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3777879400000000  0.1222120600000000  0.8348217000000000   0.6222120600000001  0.8777879400000000  0.8348217000000000   0.8777879400000000  0.3777879400000000  0.8348217000000000   0.1222120600000000  0.6222120600000001  0.8348217000000000   0.1222120600000000  0.3777879400000000  0.6651783000000000   0.8777879400000000  0.6222120600000001  0.6651783000000000   0.6222120600000001  0.1222120600000000  0.6651783000000000   0.3777879400000000  0.8777879400000000  0.6651783000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     2 0.000 0.000 0.000