# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/faa5a9a2-b767-4169-b509-7abb7c49101b/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 K2Dy4Cu4S9 / C2 (5) / materials id 680676](https://mdr.nims.go.jp/datasets/d74647d1-d07d-4c06-97ec-c4e1382f4d06)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  54</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 K Dy Cu S   1.0    13.5528589200000003    0.0000000000000000    0.0161470800000000     0.0000000000000000    3.8879291800000000    0.0000000000000000    -5.2726316600000001    0.0000000000000000   14.6908779299999992 K Dy Cu S   4   8   8  18Direct   0.5286221800000002  0.5029265700000001  0.2699730300000000   0.4713778200000000  0.5029265700000001  0.7300269699999999   0.0286221800000000  0.0029265700000000  0.2699730300000000   0.9713778199999999  0.0029265700000000  0.7300269699999999   0.1547273700000000  0.5029427400000002  0.5542963900000000   0.8452726300000000  0.5029427400000002  0.4457036100000000   0.2673081500000000  0.5027972600000000  0.8962998400000000   0.7326918499999999  0.5027972600000000  0.1037001600000000   0.6547273700000000  0.0029427400000000  0.5542963900000000   0.3452726300000000  0.0029427400000000  0.4457036100000000   0.7673081500000000  0.0027972600000000  0.8962998400000000   0.2326918500000000  0.0027972600000000  0.1037001600000000   0.2462956800000000  0.0029288300000000  0.7297952599999999   0.7537043200000000  0.0029288300000000  0.2702047400000000   0.5720580800000000  0.0028051100000000  0.9633379900000000   0.4279419200000000  0.0028051100000000  0.0366620100000000   0.7462956800000000  0.5029288300000000  0.7297952599999999   0.2537043200000000  0.5029288300000000  0.2702047400000000   0.0720580800000000  0.5028051100000002  0.9633379900000000   0.9279419200000000  0.5028051100000002  0.0366620100000000   0.6362049500000000  0.5027971900000000  0.9231095100000000   0.3637950500000000  0.5027971900000000  0.0768904900000000   0.8496685500000000  0.5029143700000001  0.2780990400000000   0.3926922600000000  0.0027935600000000  0.8735613500000000   0.6996864400000000  0.0029396800000000  0.3956982800000000   0.3003135600000000  0.0029396800000000  0.6043017200000000   0.1503314500000000  0.5029143700000001  0.7219009599999999   0.6073077400000000  0.0027935600000000  0.1264386500000000   0.5000000000000000  0.5029412300000000  0.5000000000000000   0.1362049500000000  0.0027971900000000  0.9231095100000000   0.8637950500000000  0.0027971900000000  0.0768904900000000   0.3496685500000000  0.0029143700000000  0.2780990400000000   0.8926922600000000  0.5027935600000000  0.8735613500000000   0.1996864400000000  0.5029396800000000  0.3956982800000000   0.8003135600000000  0.5029396800000000  0.6043017200000000   0.6503314499999999  0.0029143700000000  0.7219009599999999   0.1073077400000000  0.5027935600000000  0.1264386500000000   0.0000000000000000  0.0029412300000000  0.5000000000000000vasp-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     2     5     1 0.000 0.000 0.000