# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7729cfa-8a26-4a10-8294-382ad128205e/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 BeF2 / I-43m (217) / materials id 561543](https://mdr.nims.go.jp/datasets/1ae6352f-010d-4139-9086-453265678b8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/POSCAR-unitcell Be F   1.0     8.3740589300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3740589300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3740589300000003 Be F  12  24Direct   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.1436535800000000  0.8563464199999999  0.4509105300000000   0.3563464200000000  0.3563464200000000  0.0490894700000000   0.8563464199999999  0.1436535800000000  0.4509105300000000   0.1436535800000000  0.5490894700000000  0.1436535800000000   0.1436535800000000  0.4509105300000000  0.8563464199999999   0.3563464200000000  0.0490894700000000  0.3563464200000000   0.9509105300000000  0.6436535800000001  0.3563464200000000   0.9509105300000000  0.3563464200000000  0.6436535800000001   0.0490894700000000  0.3563464200000000  0.3563464200000000   0.8563464199999999  0.4509105300000000  0.1436535800000000   0.5490894700000000  0.1436535800000000  0.1436535800000000   0.1436535800000000  0.1436535800000000  0.5490894700000000   0.6436535800000001  0.3563464200000000  0.9509105300000000   0.8563464199999999  0.8563464199999999  0.5490894700000000   0.3563464200000000  0.6436535800000001  0.9509105300000000   0.6436535800000001  0.0490894700000000  0.6436535800000001   0.6436535800000001  0.9509105300000000  0.3563464200000000   0.8563464199999999  0.5490894700000000  0.8563464199999999   0.4509105300000000  0.1436535800000000  0.8563464199999999   0.4509105300000000  0.8563464199999999  0.1436535800000000   0.5490894700000000  0.8563464199999999  0.8563464199999999   0.3563464200000000  0.9509105300000000  0.6436535800000001   0.0490894700000000  0.6436535800000001  0.6436535800000001   0.6436535800000001  0.6436535800000001  0.0490894700000000vasp-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     2     2 0.000 0.000 0.000