# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f02ee750-ea0d-4d6d-a85b-5adf02ee6566/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 RbHfF5 / Cmce (64) / materials id 30320](https://mdr.nims.go.jp/datasets/9e2c4725-b7d9-43c2-a9fe-13e1932541d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</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>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 F Rb Hf   1.0    13.3376650300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8769155499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8732301600000003 F Rb Hf  40   8   8Direct   0.9126544000000000  0.0000000000000000  0.0000000000000000   0.5873456000000000  0.0000000000000000  0.5000000000000000   0.5873456000000000  0.5000000000000000  0.0000000000000000   0.9126544000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7902844200000000  0.0645473400000000   0.5000000000000000  0.7097155800000000  0.5645473400000001   0.0000000000000000  0.7097155800000000  0.9354526600000000   0.0000000000000000  0.7902844200000000  0.4354526600000000   0.1436444600000000  0.7138992900000001  0.7101133800000000   0.8563555400000000  0.7861007100000000  0.2101133800000000   0.3563555400000000  0.7861007100000000  0.2898866200000000   0.6436444600000000  0.7138992900000001  0.7898866200000000   0.8563555400000000  0.7138992900000001  0.7101133800000000   0.1436444600000000  0.7861007100000000  0.2101133800000000   0.6436444600000000  0.7861007100000000  0.2898866200000000   0.3563555400000000  0.7138992900000001  0.7898866200000000   0.5000000000000000  0.9367868100000000  0.7905944900000000   0.5000000000000000  0.5632131899999999  0.2905944900000000   0.0000000000000000  0.5632131899999999  0.2094055100000000   0.0000000000000000  0.9367868100000000  0.7094055100000001   0.4126544000000000  0.5000000000000000  0.0000000000000000   0.0873456000000000  0.5000000000000000  0.5000000000000000   0.0873456000000000  0.0000000000000000  0.0000000000000000   0.4126544000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2902844200000000  0.0645473400000000   0.0000000000000000  0.2097155800000000  0.5645473400000001   0.5000000000000000  0.2097155800000000  0.9354526600000000   0.5000000000000000  0.2902844200000000  0.4354526600000000   0.6436444600000000  0.2138992900000000  0.7101133800000000   0.3563555400000000  0.2861007100000000  0.2101133800000000   0.8563555400000000  0.2861007100000000  0.2898866200000000   0.1436444600000000  0.2138992900000000  0.7898866200000000   0.3563555400000000  0.2138992900000000  0.7101133800000000   0.6436444600000000  0.2861007100000000  0.2101133800000000   0.1436444600000000  0.2861007100000000  0.2898866200000000   0.8563555400000000  0.2138992900000000  0.7898866200000000   0.0000000000000000  0.4367868100000000  0.7905944900000000   0.0000000000000000  0.0632131900000000  0.2905944900000000   0.5000000000000000  0.0632131900000000  0.2094055100000000   0.5000000000000000  0.4367868100000000  0.7094055100000001   0.7031241500000001  0.5000000000000000  0.5000000000000000   0.7968758499999999  0.5000000000000000  0.0000000000000000   0.7968758499999999  0.0000000000000000  0.5000000000000000   0.7031241500000001  0.0000000000000000  0.0000000000000000   0.2031241500000000  0.0000000000000000  0.5000000000000000   0.2968758500000000  0.0000000000000000  0.0000000000000000   0.2968758500000000  0.5000000000000000  0.5000000000000000   0.2031241500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6618654600000000  0.6612266500000000   0.0000000000000000  0.8381345400000000  0.1612266500000000   0.5000000000000000  0.8381345400000000  0.3387733500000000   0.5000000000000000  0.6618654600000000  0.8387733500000000   0.5000000000000000  0.1618654600000000  0.6612266500000000   0.5000000000000000  0.3381345400000000  0.1612266500000000   0.0000000000000000  0.3381345400000000  0.3387733500000000   0.0000000000000000  0.1618654600000000  0.8387733500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3 0.000 0.000 0.000