# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c833098a-5387-4283-bed9-7f61e1e57bab/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 LiCuF4 / I4/mcm (140) / materials id 753541](https://mdr.nims.go.jp/datasets/745ca73a-99e2-45b6-a772-266fc675362d)

## 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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>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 Cu F   1.0     5.1183815199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1183815199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5355475500000004 Li Cu F   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1763517000000000  0.3236483000000000  0.1289527300000000   0.3236483000000000  0.8236483000000000  0.1289527300000000   0.6763517000000000  0.8236483000000000  0.3710472700000000   0.6763517000000000  0.1763517000000000  0.1289527300000000   0.8236483000000000  0.3236483000000000  0.3710472700000000   0.8236483000000000  0.6763517000000000  0.1289527300000000   0.1763517000000000  0.6763517000000000  0.3710472700000000   0.3236483000000000  0.1763517000000000  0.3710472700000000   0.6763517000000000  0.8236483000000000  0.6289527300000000   0.8236483000000000  0.3236483000000000  0.6289527300000000   0.1763517000000000  0.3236483000000000  0.8710472700000000   0.1763517000000000  0.6763517000000000  0.6289527300000000   0.3236483000000000  0.8236483000000000  0.8710472700000000   0.3236483000000000  0.1763517000000000  0.6289527300000000   0.6763517000000000  0.1763517000000000  0.8710472700000000   0.8236483000000000  0.6763517000000000  0.8710472700000000vasp-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