# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9ac3629-8195-45be-9525-b48f66723f80/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 K2LiAlF6 / R-3m (166) / materials id 15549](https://mdr.nims.go.jp/datasets/0d5635a9-147d-4d07-be77-3bfb2aec27cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</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/POSCAR-unitcell Li F Al K   1.0     5.6226036900000000    0.0000000000000000    0.0000000000000000    -2.8113018500000000    4.8693176400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.5631769400000017 Li F Al K   6  36   6  12Direct   0.6666666700000000  0.3333333300000000  0.9300679800000000   0.6666666700000000  0.3333333300000000  0.7365986900000000   0.3333333300000000  0.6666666700000000  0.2634013100000000   0.3333333300000000  0.6666666700000000  0.0699320200000000   0.0000000000000000  0.0000000000000000  0.5967346400000000   0.0000000000000000  0.0000000000000000  0.4032653600000000   0.4873945100000000  0.5126054900000000  0.7045059100000000   0.0252109700000000  0.5126054900000000  0.7045059100000000   0.4873945100000000  0.9747890299999999  0.7045059100000000   0.8459388200000000  0.6918776400000000  0.9621607500000000   0.3687131900000000  0.1843565900000000  0.7938598600000000   0.8156434100000001  0.1843565900000000  0.7938598600000000   0.8156434100000001  0.6312868100000000  0.7938598600000000   0.5176899300000000  0.0353798600000000  0.8728068000000000   0.9646201400000000  0.4823100700000000  0.8728068000000000   0.5176899300000000  0.4823100700000000  0.8728068000000000   0.3081223600000000  0.1540611800000000  0.9621607500000000   0.8459388200000000  0.1540611800000000  0.9621607500000000   0.1540611800000000  0.8459388200000000  0.0378392500000000   0.6918776400000000  0.8459388200000000  0.0378392500000000   0.1540611800000000  0.3081223600000000  0.0378392500000000   0.5126054900000000  0.0252109700000000  0.2954940900000000   0.0353798600000000  0.5176899300000000  0.1271932000000000   0.4823100700000000  0.5176899300000000  0.1271932000000000   0.4823100700000000  0.9646201400000000  0.1271932000000000   0.1843565900000000  0.3687131900000000  0.2061401400000000   0.6312868100000000  0.8156434100000001  0.2061401400000000   0.1843565900000000  0.8156434100000001  0.2061401400000000   0.9747890299999999  0.4873945100000000  0.2954940900000000   0.5126054900000000  0.4873945100000000  0.2954940900000000   0.8207278400000000  0.1792721600000000  0.3711725800000000   0.3585443000000000  0.1792721600000000  0.3711725800000000   0.8207278400000000  0.6414557000000001  0.3711725800000000   0.1792721600000000  0.3585443000000000  0.6288274200000000   0.7020465300000001  0.8510232600000001  0.4605265300000000   0.1489767400000000  0.8510232600000001  0.4605265300000000   0.1489767400000000  0.2979534700000000  0.4605265300000000   0.8510232600000001  0.7020465300000001  0.5394734700000000   0.2979534700000000  0.1489767400000000  0.5394734700000000   0.8510232600000001  0.1489767400000000  0.5394734700000000   0.6414557000000001  0.8207278400000000  0.6288274200000000   0.1792721600000000  0.8207278400000000  0.6288274200000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.7185286300000000   0.3333333300000000  0.6666666700000000  0.9481380400000000   0.0000000000000000  0.0000000000000000  0.8723149800000000   0.3333333300000000  0.6666666700000000  0.7943516800000000   0.6666666700000000  0.3333333300000000  0.0518619600000000   0.0000000000000000  0.0000000000000000  0.2814713700000000   0.6666666700000000  0.3333333300000000  0.2056483200000000   0.0000000000000000  0.0000000000000000  0.1276850200000000   0.3333333300000000  0.6666666700000000  0.3851953000000000   0.6666666700000000  0.3333333300000000  0.6148047000000000   0.3333333300000000  0.6666666700000000  0.5389816500000000   0.6666666700000000  0.3333333300000000  0.4610183500000000vasp-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     1 0.000 0.000 0.000