# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7dc45562-2888-417c-893c-85f78c3e5308/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 K3Nb3Si2O13 / P-62c (190) / materials id 559346](https://mdr.nims.go.jp/datasets/860567e1-a9b5-4ca4-b6fb-e0ba1ed21211)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Nb Si O   1.0     9.1789299300000007    0.0000000000000000    0.0000000000000000    -4.5894649699999999    7.9491864999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8884488800000003 K Nb Si O   6   6   4  26Direct   0.0297578300000000  0.4141646700000000  0.2500000000000000   0.4141646700000000  0.0297578300000000  0.7500000000000000   0.5858353300000000  0.6155931400000000  0.2500000000000000   0.3844068600000000  0.9702421700000000  0.2500000000000000   0.9702421700000000  0.3844068600000000  0.7500000000000000   0.6155931400000000  0.5858353300000000  0.7500000000000000   0.0000000000000000  0.7614400800000000  0.5000000000000000   0.0000000000000000  0.7614400800000000  0.0000000000000000   0.7614400800000000  0.0000000000000000  0.0000000000000000   0.7614400800000000  0.0000000000000000  0.5000000000000000   0.2385599200000000  0.2385599200000000  0.5000000000000000   0.2385599200000000  0.2385599200000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.9569084300000000   0.6666666700000000  0.3333333300000000  0.0430915700000000   0.6666666700000000  0.3333333300000000  0.4569084300000000   0.3333333300000000  0.6666666700000000  0.5430915700000001   0.6940211300000000  0.1814102100000000  0.9779340600000000   0.2613409700000000  0.2467894100000000  0.2500000000000000   0.2467894100000000  0.2613409700000000  0.7500000000000000   0.0145515600000000  0.7532105900000000  0.7500000000000000   0.9854484400000000  0.7386590300000000  0.2500000000000000   0.1814102100000000  0.6940211300000000  0.4779340600000000   0.3059788700000000  0.4873890900000000  0.0220659400000000   0.7386590300000000  0.9854484400000000  0.7500000000000000   0.4873890900000000  0.3059788700000000  0.9779340600000000   0.8185897900000000  0.5126109100000000  0.5220659400000001   0.1746010300000000  0.0000000000000000  0.5000000000000000   0.1746010300000000  0.0000000000000000  0.0000000000000000   0.8185897900000000  0.5126109100000000  0.9779340600000000   0.7532105900000000  0.0145515600000000  0.2500000000000000   0.4873890900000000  0.3059788700000000  0.5220659400000001   0.5126109100000000  0.8185897900000000  0.0220659400000000   0.1814102100000000  0.6940211300000000  0.0220659400000000   0.5126109100000000  0.8185897900000000  0.4779340600000000   0.0000000000000000  0.1746010300000000  0.5000000000000000   0.3059788700000000  0.4873890900000000  0.4779340600000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.8253989700000000  0.8253989700000000  0.5000000000000000   0.6940211300000000  0.1814102100000000  0.5220659400000001   0.8253989700000000  0.8253989700000000  0.0000000000000000   0.0000000000000000  0.1746010300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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