# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/742abc11-07aa-4a7d-85e6-7cb2b55aa9e4/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 K7LiSi8 / Pa-3 (205) / materials id 3949](https://mdr.nims.go.jp/datasets/0b92ba26-4272-4c38-8805-76b938940d81)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</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 Si K   1.0    12.4187140500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4187140500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4187140500000002 Li Si K   4  32  28Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1987887200000000  0.5672881800000000  0.9473351700000000   0.9473351700000000  0.1987887200000000  0.5672881800000000   0.8012112800000000  0.0672881800000000  0.5526648300000000   0.3012112800000000  0.4327118200000000  0.4473351700000000   0.5526648300000000  0.8012112800000000  0.0672881800000000   0.4327118200000000  0.4473351700000000  0.3012112800000000   0.0672881800000000  0.5526648300000000  0.8012112800000000   0.5672881800000000  0.9473351700000000  0.1987887200000000   0.0672881800000000  0.9473351700000000  0.3012112800000000   0.3012112800000000  0.0672881800000000  0.9473351700000000   0.9473351700000000  0.3012112800000000  0.0672881800000000   0.5526648300000000  0.6987887200000000  0.5672881800000000   0.8012112800000000  0.4327118200000000  0.0526648300000000   0.4473351700000000  0.3012112800000000  0.4327118200000000   0.1987887200000000  0.9327118200000000  0.4473351700000000   0.6987887200000000  0.5672881800000000  0.5526648300000000   0.4473351700000000  0.1987887200000000  0.9327118200000000   0.5672881800000000  0.5526648300000000  0.6987887200000000   0.9327118200000000  0.4473351700000000  0.1987887200000000   0.4327118200000000  0.0526648300000000  0.8012112800000000   0.3038105800000000  0.3038105800000000  0.3038105800000000   0.1961894200000000  0.6961894200000001  0.8038105799999999   0.8038105799999999  0.1961894200000000  0.6961894200000001   0.6961894200000001  0.8038105799999999  0.1961894200000000   0.6961894200000001  0.6961894200000001  0.6961894200000001   0.8038105799999999  0.3038105800000000  0.1961894200000000   0.1961894200000000  0.8038105799999999  0.3038105800000000   0.3038105800000000  0.1961894200000000  0.8038105799999999   0.0526648300000000  0.6987887200000000  0.9327118200000000   0.6987887200000000  0.9327118200000000  0.0526648300000000   0.0526648300000000  0.8012112800000000  0.4327118200000000   0.9327118200000000  0.0526648300000000  0.6987887200000000   0.2739365500000000  0.8105086699999999  0.0435545100000000   0.0435545100000000  0.2739365500000000  0.8105086699999999   0.7260634500000001  0.3105086700000000  0.4564454900000000   0.2260634500000000  0.1894913300000000  0.5435545100000000   0.4564454900000000  0.7260634500000001  0.3105086700000000   0.1894913300000000  0.5435545100000000  0.2260634500000000   0.3105086700000000  0.4564454900000000  0.7260634500000001   0.8105086699999999  0.0435545100000000  0.2739365500000000   0.3105086700000000  0.0435545100000000  0.2260634500000000   0.2260634500000000  0.3105086700000000  0.0435545100000000   0.0435545100000000  0.2260634500000000  0.3105086700000000   0.4564454900000000  0.7739365499999999  0.8105086699999999   0.5435545100000000  0.2260634500000000  0.1894913300000000   0.9564454900000000  0.7260634500000001  0.1894913300000000   0.2739365500000000  0.6894913300000001  0.5435545100000000   0.7739365499999999  0.8105086699999999  0.4564454900000000   0.5435545100000000  0.2739365500000000  0.6894913300000001   0.8105086699999999  0.4564454900000000  0.7739365499999999   0.6894913300000001  0.5435545100000000  0.2739365500000000   0.1894913300000000  0.9564454900000000  0.7260634500000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.9564454900000000  0.7739365499999999  0.6894913300000001   0.7739365499999999  0.6894913300000001  0.9564454900000000   0.6894913300000001  0.9564454900000000  0.7739365499999999   0.7260634500000001  0.1894913300000000  0.9564454900000000vasp-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     2 0.000 0.000 0.000