# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81331384-598f-4d87-8ebb-6fae1cdab78a/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 Rb2ZrF6 / P-3m1 (164) / materials id 13946](https://mdr.nims.go.jp/datasets/3118a7d1-5f16-49f2-ab17-384ac9866cdb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Rb Zr   1.0     6.1358560400000002    0.0000000000000000    0.0000000000000000    -3.0679280200000001    5.3138072100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7953215000000000 F Rb Zr   6   2   1Direct   0.8412737800000000  0.6825475599999999  0.2296938900000000   0.8412737800000000  0.1587262200000000  0.2296938900000000   0.3174524400000000  0.1587262200000000  0.2296938900000000   0.1587262200000000  0.3174524400000000  0.7703061099999999   0.1587262200000000  0.8412737800000000  0.7703061099999999   0.6825475599999999  0.8412737800000000  0.7703061099999999   0.3333333300000000  0.6666666700000000  0.3032773300000000   0.6666666700000000  0.3333333300000000  0.6967226700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     4     4     4 0.000 0.000 0.000