# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6541155-7174-4580-9b67-12ba0e0bc386/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 CsKNa2Li12(SiO4)4 / I4/m (87) / materials id 17718](https://mdr.nims.go.jp/datasets/f353b9c5-9826-4b1f-aa84-76de733b95a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</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 O Na Si K Cs   1.0    10.9962313999999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9962313999999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3679479099999998 Li O Na Si K Cs  24  32   4   8   2   2Direct   0.2118023800000000  0.5749408600000000  0.5000000000000000   0.9250591400000000  0.7118023800000000  0.0000000000000000   0.7881976200000000  0.4250591400000000  0.5000000000000000   0.0749408600000000  0.2881976200000000  0.0000000000000000   0.2590719100000000  0.3883955800000000  0.7583452300000000   0.8883955800000000  0.2409280900000000  0.2583452300000000   0.7409280899999999  0.6116044199999999  0.2416547700000000   0.7409280899999999  0.6116044199999999  0.7583452300000000   0.2590719100000000  0.3883955800000000  0.2416547700000000   0.8883955800000000  0.2409280900000000  0.7416547700000000   0.1116044200000000  0.7590719100000000  0.7416547700000000   0.1116044200000000  0.7590719100000000  0.2583452300000000   0.7118023800000000  0.0749408600000000  0.0000000000000000   0.4250591400000000  0.2118023800000000  0.5000000000000000   0.2881976200000000  0.9250591400000000  0.0000000000000000   0.5749408600000000  0.7881976200000000  0.5000000000000000   0.7590719100000000  0.8883955800000000  0.2583452300000000   0.3883955800000000  0.7409280899999999  0.7583452300000000   0.2409280900000000  0.1116044200000000  0.7416547700000000   0.2409280900000000  0.1116044200000000  0.2583452300000000   0.7590719100000000  0.8883955800000000  0.7416547700000000   0.3883955800000000  0.7409280899999999  0.2416547700000000   0.6116044199999999  0.2590719100000000  0.2416547700000000   0.6116044199999999  0.2590719100000000  0.7583452300000000   0.7044686800000000  0.4063646400000000  0.2168419200000000   0.0936353600000000  0.2044686800000000  0.7168419200000000   0.2955313200000000  0.5936353599999999  0.2168419200000000   0.9063646400000001  0.7955313200000000  0.7168419200000000   0.9063646400000001  0.7955313200000000  0.2831580800000000   0.2955313200000000  0.5936353599999999  0.7831580800000000   0.0936353600000000  0.2044686800000000  0.2831580800000000   0.7044686800000000  0.4063646400000000  0.7831580800000000   0.8380718000000000  0.5624599500000000  0.0000000000000000   0.0624599500000000  0.6619282000000000  0.5000000000000000   0.9375400500000000  0.3380718000000000  0.5000000000000000   0.1619282000000000  0.4375400500000000  0.0000000000000000   0.1729087900000000  0.4012767500000000  0.5000000000000000   0.9012767500000000  0.3270912100000000  0.0000000000000000   0.0987232500000000  0.6729087899999999  0.0000000000000000   0.8270912100000000  0.5987232499999999  0.5000000000000000   0.2044686800000000  0.9063646400000001  0.7168419200000000   0.5936353599999999  0.7044686800000000  0.2168419200000000   0.7955313200000000  0.0936353600000000  0.7168419200000000   0.4063646400000000  0.2955313200000000  0.2168419200000000   0.4063646400000000  0.2955313200000000  0.7831580800000000   0.7955313200000000  0.0936353600000000  0.2831580800000000   0.5936353599999999  0.7044686800000000  0.7831580800000000   0.2044686800000000  0.9063646400000001  0.2831580800000000   0.3380718000000000  0.0624599500000000  0.5000000000000000   0.5624599500000000  0.1619282000000000  0.0000000000000000   0.4375400500000000  0.8380718000000000  0.0000000000000000   0.6619282000000000  0.9375400500000000  0.5000000000000000   0.6729087899999999  0.9012767500000000  0.0000000000000000   0.4012767500000000  0.8270912100000000  0.5000000000000000   0.5987232499999999  0.1729087900000000  0.5000000000000000   0.3270912100000000  0.0987232500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.9213128500000000  0.7147243999999999  0.5000000000000000   0.0786871500000000  0.2852756000000000  0.5000000000000000   0.2147244000000000  0.5786871499999999  0.0000000000000000   0.7852756000000000  0.4213128500000000  0.0000000000000000   0.4213128500000000  0.2147244000000000  0.0000000000000000   0.5786871499999999  0.7852756000000000  0.0000000000000000   0.7147243999999999  0.0786871500000000  0.5000000000000000   0.2852756000000000  0.9213128500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     2     2     3 0.000 0.000 0.000