# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6354f8c-5863-4a85-937c-418228a653f6/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 LiBiF4 / I4_1/a (88) / materials id 28567](https://mdr.nims.go.jp/datasets/018b9257-383f-4109-bcce-d4fcd3dcd017)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</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 = 648.744200     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 = 648.744200     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 Bi Li F   1.0     5.2702787300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2702787300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1457088300000002 Bi Li F   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2254354200000000  0.1598342200000000  0.6693438700000001   0.8401657800000000  0.7254354199999999  0.9193438700000000   0.1598342200000000  0.2745645800000000  0.9193438700000000   0.7745645800000001  0.8401657800000000  0.6693438700000001   0.2745645800000000  0.8401657800000000  0.0806561300000000   0.6598342200000000  0.2745645800000000  0.8306561299999999   0.3401657800000000  0.7254354199999999  0.8306561299999999   0.7254354199999999  0.1598342200000000  0.0806561300000000   0.7254354199999999  0.6598342200000000  0.1693438700000000   0.3401657800000000  0.2254354200000000  0.4193438700000000   0.6598342200000000  0.7745645800000001  0.4193438700000000   0.2745645800000000  0.3401657800000000  0.1693438700000000   0.7745645800000001  0.3401657800000000  0.5806561299999999   0.1598342200000000  0.7745645800000001  0.3306561300000000   0.8401657800000000  0.2254354200000000  0.3306561300000000   0.2254354200000000  0.6598342200000000  0.5806561299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     2 0.000 0.000 0.000