# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b84e55cd-dcd3-4f3d-b54a-d3f0e08b7918/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 K2LaNb5O15 / P4/mbm (127) / materials id 559549](https://mdr.nims.go.jp/datasets/da8339e7-a665-4e07-97fc-ca0830bc6584)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  30</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  90</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 La Nb O   1.0    12.6963956299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6963956299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9396069400000000 K La Nb O   4   2  10  30Direct   0.6707029300000000  0.1707029300000000  0.5000000000000000   0.3292970700000000  0.8292970700000000  0.5000000000000000   0.1707029300000000  0.3292970700000000  0.5000000000000000   0.8292970700000000  0.6707029300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9233440700000000  0.2133426000000000  0.0000000000000000   0.7866574000000000  0.9233440700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2133426000000000  0.0766559300000000  0.0000000000000000   0.4233440700000000  0.2866574000000000  0.0000000000000000   0.5766559300000000  0.7133426000000000  0.0000000000000000   0.7133426000000000  0.4233440700000000  0.0000000000000000   0.0766559300000000  0.7866574000000000  0.0000000000000000   0.2866574000000000  0.5766559300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0595794800000000  0.1326740800000000  0.0000000000000000   0.5595794800000000  0.3673259200000000  0.0000000000000000   0.8095685300000000  0.9199453600000000  0.5000000000000000   0.8673259200000000  0.0595794800000000  0.0000000000000000   0.2165111900000000  0.7165111900000001  0.0000000000000000   0.6574404600000000  0.0011125100000000  0.0000000000000000   0.9988874900000000  0.6574404600000000  0.0000000000000000   0.5011125100000000  0.1574404600000000  0.0000000000000000   0.7165111900000001  0.7834888100000000  0.0000000000000000   0.0011125100000000  0.3425595400000000  0.0000000000000000   0.4988874900000000  0.8425595400000000  0.0000000000000000   0.4404205200000000  0.6326740800000000  0.0000000000000000   0.9404205200000000  0.8673259200000000  0.0000000000000000   0.5800546400000000  0.6904314700000000  0.5000000000000000   0.2834888100000000  0.2165111900000000  0.0000000000000000   0.1574404600000000  0.4988874900000000  0.0000000000000000   0.1904314700000000  0.0800546400000000  0.5000000000000000   0.9199453600000000  0.1904314700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6326740800000000  0.5595794800000000  0.0000000000000000   0.3095685300000000  0.5800546400000000  0.5000000000000000   0.6904314700000000  0.4199453600000000  0.5000000000000000   0.0800546400000000  0.8095685300000000  0.5000000000000000   0.1326740800000000  0.9404205200000000  0.0000000000000000   0.8425595400000000  0.5011125100000000  0.0000000000000000   0.7834888100000000  0.2834888100000000  0.0000000000000000   0.4199453600000000  0.3095685300000000  0.5000000000000000   0.3673259200000000  0.4404205200000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3425595400000000  0.9988874900000000  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     5 0.000 0.000 0.000