# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0505740-f96a-468e-8fe8-b0be37ddcebd/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 K2Na4Be2O5 / P4_2/mnm (136) / materials id 14324](https://mdr.nims.go.jp/datasets/ec219220-495a-4fd3-82e5-faedb8064279)

## 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>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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/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 Be O Na K   1.0     5.9514273500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9514273500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0035496500000001 Be O Na K   4  10   8   4Direct   0.6873480500000000  0.6873480500000000  0.5000000000000000   0.3126519500000000  0.3126519500000000  0.5000000000000000   0.8126519500000000  0.1873480500000000  0.0000000000000000   0.1873480500000000  0.8126519500000000  0.0000000000000000   0.2258517200000000  0.2258517200000000  0.3618919700000000   0.2741482800000000  0.7258517200000000  0.8618919700000001   0.7741482800000000  0.7741482800000000  0.6381080299999999   0.7258517200000000  0.2741482800000000  0.1381080300000000   0.2741482800000000  0.7258517200000000  0.1381080300000000   0.2258517200000000  0.2258517200000000  0.6381080299999999   0.7741482800000000  0.7741482800000000  0.3618919700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7258517200000000  0.2741482800000000  0.8618919700000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2256646700000000   0.5000000000000000  0.5000000000000000  0.7256646700000000   0.5000000000000000  0.5000000000000000  0.2743353300000000   0.0000000000000000  0.0000000000000000  0.7743353300000000   0.3195217200000000  0.3195217200000000  0.0000000000000000   0.1804782800000000  0.8195217200000000  0.5000000000000000   0.8195217200000000  0.1804782800000000  0.5000000000000000   0.6804782800000000  0.6804782800000000  0.0000000000000000vasp-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