# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36535e3b-4356-4bf5-9e8a-0e418aeb3053/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 K5Se3 / I4/m (87) / materials id 755633](https://mdr.nims.go.jp/datasets/9df3390c-ea12-4d00-baed-a66a660fae38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Se   1.0    12.8639634199999993    0.0000000200000000   -0.0000000000000000    -0.0000000200000000   12.8639634199999993   -0.0000000000000000    -0.0000000000000000   -0.0000000000000000    6.0274083300000001 K Se  20  12Direct   0.5882142699999999  0.7162437500000001  0.5000000000000000   0.7758482200000000  0.9074491800000000  0.5000000000000000   0.7837562499999999  0.0882142700000000  0.0000000000000000   0.4074491800000000  0.7241517800000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5925508200000000  0.2758482200000000  0.0000000000000000   0.2162437500000000  0.9117857300000000  0.0000000000000000   0.2241517800000000  0.0925508200000000  0.5000000000000000   0.4117857300000000  0.2837562500000000  0.5000000000000000   0.0882142700000000  0.2162437500000000  0.0000000000000000   0.2758482200000000  0.4074491800000000  0.0000000000000000   0.2837562500000000  0.5882142699999999  0.5000000000000000   0.9074491800000000  0.2241517800000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0925508200000000  0.7758482200000000  0.5000000000000000   0.7162437500000001  0.4117857300000000  0.5000000000000000   0.7241517800000000  0.5925508200000000  0.0000000000000000   0.9117857300000000  0.7837562499999999  0.0000000000000000   0.6565351500000001  0.8459410500000000  0.0000000000000000   0.3459410500000000  0.8434648499999999  0.5000000000000000   0.6540589500000000  0.1565351500000000  0.5000000000000000   0.3434648500000000  0.1540589500000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2023828700000000   0.0000000000000000  0.0000000000000000  0.2976171300000000   0.1565351500000000  0.3459410500000000  0.5000000000000000   0.8459410500000000  0.3434648500000000  0.0000000000000000   0.1540589500000000  0.6565351500000001  0.0000000000000000   0.8434648499999999  0.6540589500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7023828700000000   0.5000000000000000  0.5000000000000000  0.7976171300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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