# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59e7e22e-0702-464d-b5d5-758a13acb8de/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 / Cmcm (63) / materials id 13596](https://mdr.nims.go.jp/datasets/0f862195-4a9c-416a-af9c-1069933daf06)

## 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     6.5944684999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5603283399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8888386099999996 F K Zr  24   8   4Direct   0.0000000000000000  0.0991323400000000  0.0471653300000000   0.5000000000000000  0.4008676600000000  0.9528346700000000   0.5000000000000000  0.4008676600000000  0.5471653300000000   0.0000000000000000  0.0991323400000000  0.4528346700000000   0.1892911300000000  0.1967912200000000  0.7500000000000000   0.6892911300000000  0.3032087800000000  0.2500000000000000   0.2083834900000000  0.4909238200000000  0.7500000000000000   0.7083834900000000  0.0090761800000000  0.2500000000000000   0.2916165100000000  0.0090761800000000  0.2500000000000000   0.7916165100000000  0.4909238200000000  0.7500000000000000   0.8107088700000000  0.1967912200000000  0.7500000000000000   0.3107088700000000  0.3032087800000000  0.2500000000000000   0.5000000000000000  0.5991323399999999  0.0471653300000000   0.0000000000000000  0.9008676600000000  0.9528346700000000   0.0000000000000000  0.9008676600000000  0.5471653300000000   0.5000000000000000  0.5991323399999999  0.4528346700000000   0.6892911300000000  0.6967912199999999  0.7500000000000000   0.1892911300000000  0.8032087800000001  0.2500000000000000   0.7083834900000000  0.9909238200000000  0.7500000000000000   0.2083834900000000  0.5090761800000000  0.2500000000000000   0.7916165100000000  0.5090761800000000  0.2500000000000000   0.2916165100000000  0.9909238200000000  0.7500000000000000   0.3107088700000000  0.6967912199999999  0.7500000000000000   0.8107088700000000  0.8032087800000001  0.2500000000000000   0.0000000000000000  0.3440660000000000  0.5006350399999999   0.5000000000000000  0.1559340000000000  0.4993649600000000   0.5000000000000000  0.1559340000000000  0.0006350400000000   0.0000000000000000  0.3440660000000000  0.9993649600000000   0.5000000000000000  0.8440660000000000  0.5006350399999999   0.0000000000000000  0.6559340000000000  0.4993649600000000   0.0000000000000000  0.6559340000000000  0.0006350400000000   0.5000000000000000  0.8440660000000000  0.9993649600000000   0.5000000000000000  0.4492883900000000  0.2500000000000000   0.0000000000000000  0.0507116100000000  0.7500000000000000   0.0000000000000000  0.9492883900000000  0.2500000000000000   0.5000000000000000  0.5507116100000000  0.7500000000000000vasp-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