# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e32c69a-9b9c-4c7f-9792-19788d92e13c/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 KY2CuS4 / Cmcm (63) / materials id 11602](https://mdr.nims.go.jp/datasets/0062876d-b292-4410-933c-2028f1876476)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>    <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>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 S K Cu Y   1.0     3.9044481700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3417495600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5507902799999993 S K Cu Y  16   4   4   8Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2628295700000000  0.6113775299999999   0.5000000000000000  0.2371704300000000  0.3886224700000000   0.0000000000000000  0.4304358200000000  0.2500000000000000   0.0000000000000000  0.2628295700000000  0.8886224700000001   0.5000000000000000  0.0695641800000000  0.7500000000000000   0.5000000000000000  0.2371704300000000  0.1113775300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7628295700000001  0.6113775299999999   0.0000000000000000  0.7371704299999999  0.3886224700000000   0.5000000000000000  0.9304358200000000  0.2500000000000000   0.5000000000000000  0.7628295700000001  0.8886224700000001   0.0000000000000000  0.5695641800000000  0.7500000000000000   0.0000000000000000  0.7371704299999999  0.1113775300000000   0.5000000000000000  0.3909213300000000  0.7500000000000000   0.0000000000000000  0.1090786700000000  0.2500000000000000   0.0000000000000000  0.8909213300000000  0.7500000000000000   0.5000000000000000  0.6090786699999999  0.2500000000000000   0.5000000000000000  0.3371949200000000  0.2500000000000000   0.0000000000000000  0.1628050800000000  0.7500000000000000   0.0000000000000000  0.8371949200000000  0.2500000000000000   0.5000000000000000  0.6628050800000000  0.7500000000000000   0.0000000000000000  0.3658768000000000  0.4373960400000000   0.5000000000000000  0.1341232000000000  0.9373960400000000   0.0000000000000000  0.3658768000000000  0.0626039600000000   0.5000000000000000  0.1341232000000000  0.5626039600000000   0.5000000000000000  0.8658768000000000  0.4373960400000000   0.0000000000000000  0.6341232000000000  0.9373960400000000   0.5000000000000000  0.8658768000000000  0.0626039600000000   0.0000000000000000  0.6341232000000000  0.5626039600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     1     1 0.000 0.000 0.000