# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f7e4831-eb63-4483-99b2-2c74ac1dd087/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 KLiBeF4 / P6_3 (173) / materials id 6253](https://mdr.nims.go.jp/datasets/52cbf1b7-16cc-4225-9eed-2bbdf8a315b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  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>  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 = 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 Li Be F K   1.0     5.0496668299999996    0.0000000000000000    0.0000000000000000    -2.5248334099999998    4.3731397500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6249903799999998 Li Be F K   2   2   8   2Direct   0.6666666700000000  0.3333333300000000  0.6968583699999999   0.3333333300000000  0.6666666700000000  0.1968583700000000   0.3333333300000000  0.6666666700000000  0.8043424500000000   0.6666666700000000  0.3333333300000000  0.3043424500000000   0.3358737100000000  0.3753158700000000  0.7487033700000000   0.9605578299999999  0.3358737100000000  0.2487033700000000   0.3333333300000000  0.6666666700000000  0.9850559200000000   0.6666666700000000  0.3333333300000000  0.4850559200000000   0.0394421700000000  0.6641262900000000  0.7487033700000000   0.6641262900000000  0.6246841300000000  0.2487033700000000   0.3753158700000000  0.0394421700000000  0.2487033700000000   0.6246841300000000  0.9605578299999999  0.7487033700000000   0.0000000000000000  0.0000000000000000  0.5016331900000000   0.0000000000000000  0.0000000000000000  0.0016331900000000vasp-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