# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/762f46a0-1007-4538-8366-526d888f31ce/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 Cs2LiAl3F12 / R-3m (166) / materials id 13634](https://mdr.nims.go.jp/datasets/5bf5d35a-305f-438d-a92b-22d35979ca66)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</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>   9</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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/POSCAR-unitcell Li F Al Cs   1.0     6.9866358599999998    0.0000000000000000    0.0000000000000000    -3.4933179299999999    6.0506041399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.4309051100000012 Li F Al Cs   3  36   9   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1260747700000000  0.2521495500000000  0.1821234500000000   0.3883902100000000  0.1941951100000000  0.2659347000000000   0.8058048900000000  0.1941951100000000  0.2659347000000000   0.8608617800000000  0.1391382200000000  0.0673986300000000   0.2782764500000000  0.1391382200000000  0.0673986300000000   0.8058048900000000  0.6116097899999999  0.2659347000000000   0.7478504500000001  0.8739252300000000  0.1821234500000000   0.1260747700000000  0.8739252300000000  0.1821234500000000   0.5405918900000000  0.4594081100000000  0.1512098900000000   0.5405918900000000  0.0811837900000000  0.1512098900000000   0.9188162100000000  0.4594081100000000  0.1512098900000000   0.8608617800000000  0.7217235500000000  0.0673986300000000   0.7927414400000000  0.5854828800000000  0.5154567799999998   0.0550568800000000  0.5275284400000000  0.5992680300000000   0.4724715600000000  0.5275284400000000  0.5992680300000000   0.5275284400000000  0.4724715600000000  0.4007319700000000   0.9449431200000000  0.4724715600000000  0.4007319700000000   0.4724715600000000  0.9449431200000000  0.5992680300000000   0.4145171200000000  0.2072585600000000  0.5154567799999998   0.7927414400000000  0.2072585600000000  0.5154567799999998   0.2072585600000000  0.7927414400000000  0.4845432200000000   0.2072585600000000  0.4145171200000000  0.4845432200000000   0.5854828800000000  0.7927414400000000  0.4845432200000000   0.5275284400000000  0.0550568800000000  0.4007319700000000   0.4594081100000000  0.9188162100000000  0.8487901099999999   0.7217235500000000  0.8608617800000000  0.9326013700000000   0.1391382200000000  0.8608617800000000  0.9326013700000000   0.1941951100000000  0.8058048900000000  0.7340652999999999   0.6116097899999999  0.8058048900000000  0.7340652999999999   0.1391382200000000  0.2782764500000000  0.9326013700000000   0.0811837900000000  0.5405918900000000  0.8487901099999999   0.4594081100000000  0.5405918900000000  0.8487901099999999   0.8739252300000000  0.1260747700000000  0.8178765500000000   0.8739252300000000  0.7478504500000001  0.8178765500000000   0.2521495500000000  0.1260747700000000  0.8178765500000000   0.1941951100000000  0.3883902100000000  0.7340652999999999   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.2945112900000000   0.3333333300000000  0.6666666700000000  0.0388220400000000   0.0000000000000000  0.0000000000000000  0.6278446200000001   0.0000000000000000  0.0000000000000000  0.3721553800000000   0.6666666700000000  0.3333333300000000  0.9611779600000000   0.6666666700000000  0.3333333300000000  0.7054887100000000vasp-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     3     3     1 0.000 0.000 0.000