# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/084caffd-7d65-417d-8b94-630de82cd46c/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 Cs2KZrOF5 / I4mm (107) / materials id 40143](https://mdr.nims.go.jp/datasets/be04b3ee-5ff1-43df-b18a-ac8b230fb39f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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 Cs F K O Zr   1.0     6.5491855200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5491855200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3542923899999995 Cs F K O Zr   4  10   2   2   2Direct   0.5000000000000000  0.0000000000000000  0.2423820900000000   0.0000000000000000  0.5000000000000000  0.2423820900000000   0.0000000000000000  0.5000000000000000  0.7423820900000000   0.5000000000000000  0.0000000000000000  0.7423820900000000   0.2215266400000000  0.7784733600000000  0.0073841900000000   0.7784733600000000  0.7784733600000000  0.0073841900000000   0.2215266400000000  0.2215266400000000  0.0073841900000000   0.0000000000000000  0.0000000000000000  0.2188529300000000   0.7784733600000000  0.2215266400000000  0.0073841900000000   0.7215266400000000  0.2784733600000000  0.5073841900000000   0.2784733600000000  0.2784733600000000  0.5073841900000000   0.7215266400000000  0.7215266400000000  0.5073841900000000   0.5000000000000000  0.5000000000000000  0.7188529299999999   0.2784733600000000  0.7215266400000000  0.5073841900000000   0.5000000000000000  0.5000000000000000  0.0009117900000000   0.0000000000000000  0.0000000000000000  0.5009117900000000   0.5000000000000000  0.5000000000000000  0.2831137400000000   0.0000000000000000  0.0000000000000000  0.7831137400000000   0.5000000000000000  0.5000000000000000  0.4828206000000000   0.0000000000000000  0.0000000000000000  0.9828206000000000vasp-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     3     3     2 0.000 0.000 0.000