# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dac093a9-f997-4afb-97a4-21c28f4524f9/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 Rb2P3 / Fmmm (69) / materials id 2079](https://mdr.nims.go.jp/datasets/d0298aaf-fd0c-4510-a724-57eeed70b95d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P Rb   1.0     8.9453728699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6088678099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5948448600000003 P Rb  24  16Direct   0.0000000000000000  0.0000000000000000  0.1487647200000000   0.5000000000000000  0.0000000000000000  0.3512352800000000   0.7915359200000001  0.0000000000000000  0.0739240200000000   0.2915359200000000  0.0000000000000000  0.4260759800000000   0.7084640799999999  0.0000000000000000  0.4260759800000000   0.2084640800000000  0.0000000000000000  0.0739240200000000   0.0000000000000000  0.5000000000000000  0.6487647200000000   0.5000000000000000  0.5000000000000000  0.8512352800000000   0.7915359200000001  0.5000000000000000  0.5739240200000000   0.2915359200000000  0.5000000000000000  0.9260759800000000   0.7084640799999999  0.5000000000000000  0.9260759800000000   0.2084640800000000  0.5000000000000000  0.5739240200000000   0.5000000000000000  0.0000000000000000  0.6487647200000000   0.0000000000000000  0.0000000000000000  0.8512352800000000   0.2915359200000000  0.0000000000000000  0.5739240200000000   0.7915359200000001  0.0000000000000000  0.9260759800000000   0.2084640800000000  0.0000000000000000  0.9260759800000000   0.7084640799999999  0.0000000000000000  0.5739240200000000   0.5000000000000000  0.5000000000000000  0.1487647200000000   0.0000000000000000  0.5000000000000000  0.3512352800000000   0.2915359200000000  0.5000000000000000  0.0739240200000000   0.7915359200000001  0.5000000000000000  0.4260759800000000   0.2084640800000000  0.5000000000000000  0.4260759800000000   0.7084640799999999  0.5000000000000000  0.0739240200000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.2225154800000000  0.0000000000000000   0.5000000000000000  0.7774845200000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.7225154800000000  0.5000000000000000   0.5000000000000000  0.2774845200000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.2225154800000000  0.5000000000000000   0.0000000000000000  0.7774845200000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.7225154800000000  0.0000000000000000   0.0000000000000000  0.2774845200000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     1 0.000 0.000 0.000