# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06ae7703-65cf-469b-b9cb-2ee5368daa96/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 K3LiSi4 / Pnma (62) / materials id 28316](https://mdr.nims.go.jp/datasets/ce50f63e-31de-4298-88cc-ad8cea37a061)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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     7.5710755399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6316034399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2127035199999998 Li Si K   4  16  12Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3622972300000000  0.2500000000000000  0.9010539200000000   0.8622972300000000  0.2500000000000000  0.5989460799999999   0.6377027700000000  0.7500000000000000  0.0989460800000000   0.1377027700000000  0.7500000000000000  0.4010539200000000   0.7121954100000000  0.1269688200000000  0.4512248800000000   0.2121954100000000  0.3730311800000000  0.0487751200000000   0.2878045900000000  0.6269688200000000  0.5487751199999999   0.7878045900000000  0.8730311800000000  0.9512248800000001   0.0133844300000000  0.7500000000000000  0.5857524000000001   0.5133844300000000  0.7500000000000000  0.9142475999999999   0.9866155700000000  0.2500000000000000  0.4142476000000000   0.4866155700000000  0.2500000000000000  0.0857524000000000   0.2121954100000000  0.1269688200000000  0.0487751200000000   0.7121954100000000  0.3730311800000000  0.4512248800000000   0.7878045900000000  0.6269688200000000  0.9512248800000001   0.2878045900000000  0.8730311800000000  0.5487751199999999   0.6557403200000000  0.7500000000000000  0.4008675200000000   0.1557403200000000  0.7500000000000000  0.0991324800000000   0.3442596800000000  0.2500000000000000  0.5991324800000000   0.8442596800000000  0.2500000000000000  0.9008675200000000   0.6576872200000000  0.9465887700000000  0.6940677200000001   0.1576872200000000  0.5534112300000000  0.8059322799999999   0.3423127800000000  0.4465887700000000  0.3059322800000000   0.8423127800000000  0.0534112300000000  0.1940677200000000   0.3423127800000000  0.0534112300000000  0.3059322800000000   0.8423127800000000  0.4465887700000000  0.1940677200000000   0.6576872200000000  0.5534112300000000  0.6940677200000001   0.1576872200000000  0.9465887700000000  0.8059322799999999vasp-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     3     2     2 0.000 0.000 0.000