# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b47745f8-3c1f-4537-bf2f-71777ece083f/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 K3Nb3Ge2O13 / P-62m (189) / materials id 541626](https://mdr.nims.go.jp/datasets/8a2f068c-e1b7-4a3d-94cc-e605097f2c28)

## 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>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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>  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 Ge Nb O   1.0     9.3356680900000004    0.0000000000000000    0.0000000000000000    -4.6678340499999997    8.0849257199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8121186900000001 K Ge Nb O   6   4   6  26Direct   0.6080311500000000  0.6080311500000000  0.0000000000000000   0.0000000000000000  0.3919688500000000  0.0000000000000000   0.3919688500000000  0.0000000000000000  0.0000000000000000   0.6038912500000000  0.6038912500000000  0.5000000000000000   0.0000000000000000  0.3961087500000000  0.5000000000000000   0.3961087500000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.7256315300000000   0.6666666700000000  0.3333333300000000  0.2743684700000000   0.3333333300000000  0.6666666700000000  0.2743684700000000   0.3333333300000000  0.6666666700000000  0.7256315300000000   0.2323814400000000  0.2323814400000000  0.7498686500000000   0.0000000000000000  0.7676185600000001  0.2501313500000000   0.7676185600000001  0.0000000000000000  0.2501313500000000   0.7676185600000001  0.0000000000000000  0.7498686500000000   0.0000000000000000  0.7676185600000001  0.7498686500000000   0.2323814400000000  0.2323814400000000  0.2501313500000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.2807622200000000  0.2807622200000000  0.5000000000000000   0.0000000000000000  0.7192377800000000  0.5000000000000000   0.7192377800000000  0.0000000000000000  0.5000000000000000   0.8276388200000000  0.8276388200000000  0.7196472300000001   0.0000000000000000  0.1723611800000000  0.2803527700000000   0.1723611800000000  0.0000000000000000  0.2803527700000000   0.1723611800000000  0.0000000000000000  0.7196472300000001   0.0000000000000000  0.1723611800000000  0.7196472300000001   0.8276388200000000  0.8276388200000000  0.2803527700000000   0.2966517000000000  0.4742502200000000  0.7916716200000000   0.1775985300000000  0.7033483000000000  0.2083283800000000   0.5257497800000002  0.8224014700000000  0.2083283800000000   0.5257497800000002  0.8224014700000000  0.7916716200000000   0.1775985300000000  0.7033483000000000  0.7916716200000000   0.4742502200000000  0.2966517000000000  0.2083283800000000   0.8224014700000000  0.5257497800000002  0.2083283800000000   0.7033483000000000  0.1775985300000000  0.2083283800000000   0.2966517000000000  0.4742502200000000  0.2083283800000000   0.7033483000000000  0.1775985300000000  0.7916716200000000   0.4742502200000000  0.2966517000000000  0.7916716200000000   0.8224014700000000  0.5257497800000002  0.7916716200000000   0.2066782000000000  0.2066782000000000  0.0000000000000000   0.0000000000000000  0.7933218000000000  0.0000000000000000   0.7933218000000000  0.0000000000000000  0.0000000000000000vasp-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