# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e6b5008-597d-4f97-9dd1-c89119ee5297/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 Cs2RbZrOF5 / I4mm (107) / materials id 42022](https://mdr.nims.go.jp/datasets/f2f4d0e4-ba55-4878-8464-c13623670f85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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/POSCAR-unitcell Cs F O Rb Zr   1.0     6.6742900399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6742900399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5544885199999996 Cs F O Rb Zr   4  10   2   2   2Direct   0.0000000000000000  0.5000000000000000  0.7380461300000001   0.5000000000000000  0.0000000000000000  0.7380461300000001   0.5000000000000000  0.0000000000000000  0.2380461300000000   0.0000000000000000  0.5000000000000000  0.2380461300000000   0.2831250500000000  0.7168749500000000  0.5098381100000000   0.7168749500000000  0.7168749500000000  0.5098381100000000   0.2831250500000000  0.2831250500000000  0.5098381100000000   0.5000000000000000  0.5000000000000000  0.7142132299999999   0.7168749500000000  0.2831250500000000  0.5098381100000000   0.7831250500000000  0.2168749500000000  0.0098381100000000   0.2168749500000000  0.2168749500000000  0.0098381100000000   0.7831250500000000  0.7831250500000000  0.0098381100000000   0.0000000000000000  0.0000000000000000  0.2142132300000000   0.2168749500000000  0.7831250500000000  0.0098381100000000   0.0000000000000000  0.0000000000000000  0.7877270100000000   0.5000000000000000  0.5000000000000000  0.2877270100000000   0.0000000000000000  0.0000000000000000  0.4990585800000000   0.5000000000000000  0.5000000000000000  0.9990585800000000   0.0000000000000000  0.0000000000000000  0.9835565300000000   0.5000000000000000  0.5000000000000000  0.4835565300000000vasp-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