# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/081c57f5-131a-4379-aeda-f3c6f837499e/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 K3BeF5 / I4/mcm (140) / materials id 17895](https://mdr.nims.go.jp/datasets/c7b87bdc-7008-4785-a932-7aa518bd3b95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Be F K   1.0     7.1633373200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1633373200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8231866199999995 Be F K   4  20  12Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.6240772200000000  0.8759227800000000  0.8353502100000000   0.6240772200000000  0.8759227800000000  0.1646497900000000   0.1240772200000000  0.6240772200000000  0.8353502100000000   0.8759227800000000  0.3759227800000000  0.8353502100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1240772200000000  0.6240772200000000  0.1646497900000000   0.8759227800000000  0.3759227800000000  0.1646497900000000   0.3759227800000000  0.1240772200000000  0.1646497900000000   0.3759227800000000  0.1240772200000000  0.8353502100000000   0.1240772200000000  0.3759227800000000  0.3353502100000000   0.1240772200000000  0.3759227800000000  0.6646497900000000   0.6240772200000000  0.1240772200000000  0.3353502100000000   0.3759227800000000  0.8759227800000000  0.3353502100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6240772200000000  0.1240772200000000  0.6646497900000000   0.3759227800000000  0.8759227800000000  0.6646497900000000   0.8759227800000000  0.6240772200000000  0.6646497900000000   0.8759227800000000  0.6240772200000000  0.3353502100000000   0.6792206700000001  0.1792206700000000  0.0000000000000000   0.1792206700000000  0.3207793300000000  0.0000000000000000   0.3207793300000000  0.8207793300000000  0.0000000000000000   0.8207793300000000  0.6792206700000001  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.1792206700000000  0.6792206700000001  0.5000000000000000   0.6792206700000001  0.8207793300000000  0.5000000000000000   0.8207793300000000  0.3207793300000000  0.5000000000000000   0.3207793300000000  0.1792206700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  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     3     2 0.000 0.000 0.000