# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22c24641-bc6a-4ce5-af03-0e072cbd6b98/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 Na6BeO4 / P6_3mc (186) / materials id 755546](https://mdr.nims.go.jp/datasets/50ddbbad-a012-4992-94b1-03ad0a295903)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Na Be O   1.0     7.2426140400000003    0.0000000000000000    0.0000000000000000    -3.6213070300000001    6.2722877600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7075623899999997 Na Be O  12   2   8Direct   0.1443584500000000  0.2887168900000000  0.6097347700000000   0.0664777000000000  0.5332388500000000  0.2872157800000000   0.1443584500000000  0.8556415500000000  0.6097347700000000   0.4667611500000000  0.5332388500000000  0.2872157800000000   0.4667611500000000  0.9335223000000000  0.2872157800000000   0.2887168900000000  0.1443584500000000  0.1097347700000000   0.7112831100000000  0.8556415500000000  0.6097347700000000   0.5332388500000000  0.0664777000000000  0.7872157800000000   0.5332388500000000  0.4667611500000000  0.7872157800000000   0.8556415500000000  0.1443584500000000  0.1097347700000000   0.9335223000000000  0.4667611500000000  0.7872157800000000   0.8556415500000000  0.7112831100000000  0.1097347700000000   0.3333333300000000  0.6666666700000000  0.8928305200000000   0.6666666700000000  0.3333333300000000  0.3928305200000000   0.2020722900000000  0.4041445700000000  0.9931360400000000   0.3333333300000000  0.6666666700000000  0.5961573600000001   0.2020722900000000  0.7979277100000000  0.9931360400000000   0.5958554300000001  0.7979277100000000  0.9931360400000000   0.4041445700000000  0.2020722900000000  0.4931360400000000   0.6666666700000000  0.3333333300000000  0.0961573600000000   0.7979277100000000  0.2020722900000000  0.4931360400000000   0.7979277100000000  0.5958554300000001  0.4931360400000000vasp-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     3 0.000 0.000 0.000