# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ad0e26f-0c57-485b-a6bc-f0a1168ed266/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 K2ZrF6 / C2/c (15) / materials id 5450](https://mdr.nims.go.jp/datasets/533105e0-188e-4e89-97d1-bad95e9452aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</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 F K Zr   1.0     6.5770931600000004    0.0000000000000000    0.0355879100000000     0.0000000000000000   11.4911829300000008    0.0000000000000000     0.0419083600000000    0.0000000000000000    6.9475157500000000 F K Zr  24   8   4Direct   0.0361195100000000  0.0984198600000000  0.0452268300000000   0.9638804900000000  0.0984198600000000  0.4547731700000000   0.4638804900000000  0.4015801400000000  0.9547731699999999   0.5361195100000000  0.4015801400000000  0.5452268300000001   0.8102276700000000  0.1912585400000000  0.7768236300000000   0.1897723300000000  0.1912585400000000  0.7231763700000000   0.7100142400000000  0.0146958500000000  0.2168214900000000   0.2899857600000000  0.0146958500000000  0.2831785100000000   0.7899857600000000  0.4853041500000000  0.7831785099999999   0.2100142400000000  0.4853041500000000  0.7168214900000001   0.3102276700000000  0.3087414600000000  0.2768236300000000   0.6897723300000000  0.3087414600000000  0.2231763700000000   0.5361195100000000  0.5984198600000000  0.0452268300000000   0.4638804900000000  0.5984198600000000  0.4547731700000000   0.9638804900000000  0.9015801400000000  0.9547731699999999   0.0361195100000000  0.9015801400000000  0.5452268300000001   0.3102276700000000  0.6912585400000000  0.7768236300000000   0.6897723300000000  0.6912585400000000  0.7231763700000000   0.2100142400000000  0.5146958500000001  0.2168214900000000   0.7899857600000000  0.5146958500000001  0.2831785100000000   0.2899857600000000  0.9853041500000000  0.7831785099999999   0.7100142400000000  0.9853041500000000  0.7168214900000001   0.8102276700000000  0.8087414600000000  0.2768236300000000   0.1897723300000000  0.8087414600000000  0.2231763700000000   0.9787033100000000  0.3426686100000000  0.5029816899999999   0.0212966900000000  0.3426686100000000  0.9970183100000000   0.5212966900000000  0.1573313900000000  0.4970183100000000   0.4787033100000000  0.1573313900000000  0.0029816900000000   0.4787033100000000  0.8426686100000000  0.5029816899999999   0.5212966900000000  0.8426686100000000  0.9970183100000000   0.0212966900000000  0.6573313900000000  0.4970183100000000   0.9787033100000000  0.6573313900000000  0.0029816900000000   0.0000000000000000  0.0465148500000000  0.7500000000000000   0.5000000000000000  0.4534851500000000  0.2500000000000000   0.5000000000000000  0.5465148500000000  0.7500000000000000   0.0000000000000000  0.9534851500000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000