# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dfe31d1-2ce3-41d3-9972-9156713d17d9/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 Na2BeF4 / Pnma (62) / materials id 3318](https://mdr.nims.go.jp/datasets/627353e1-69e8-4a7a-896f-17d22d639a35)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 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>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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>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 F Na   1.0    10.9526606199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5584223300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8896528100000003 Be F Na   4  16   8Direct   0.0959403300000000  0.2500000000000000  0.4263534800000000   0.9040596700000000  0.7500000000000000  0.5736465200000000   0.5959403300000000  0.2500000000000000  0.0736465200000000   0.4040596700000000  0.7500000000000000  0.9263534800000000   0.8391957800000001  0.9419090800000000  0.6970308199999999   0.6608042199999999  0.0580909200000000  0.1970308200000000   0.1608042200000000  0.4419090800000000  0.3029691800000000   0.3391957800000000  0.5580909199999999  0.8029691800000001   0.6608042199999999  0.4419090800000000  0.1970308200000000   0.1608042200000000  0.0580909200000000  0.3029691800000000   0.8391957800000001  0.5580909199999999  0.6970308199999999   0.3391957800000000  0.9419090800000000  0.8029691800000001   0.0939382300000000  0.2500000000000000  0.7430054600000000   0.4060617700000000  0.7500000000000000  0.2430054600000000   0.9060617700000000  0.7500000000000000  0.2569945400000000   0.5939382300000000  0.2500000000000000  0.7569945400000000   0.0373815300000000  0.7500000000000000  0.6955218300000000   0.4626184700000000  0.2500000000000000  0.1955218300000000   0.9626184700000000  0.2500000000000000  0.3044781700000000   0.5373815300000000  0.7500000000000000  0.8044781700000000   0.7791320500000000  0.2500000000000000  0.5118590500000000   0.7208679499999999  0.7500000000000000  0.0118590500000000   0.2208679500000000  0.7500000000000000  0.4881409500000000   0.2791320500000000  0.2500000000000000  0.9881409500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  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     2     3     4 0.000 0.000 0.000