# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7727e1c0-24f7-4c90-b33f-9e2c84002e07/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 K3Na(RuO4)2 / P-3m1 (164) / materials id 12047](https://mdr.nims.go.jp/datasets/f022b307-59d8-4137-99eb-c7eafcd2cb1f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </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 O Na K Ru   1.0     5.9006033499999999    0.0000000000000000    0.0000000000000000    -2.9503016799999999    5.1100724000000000   -0.0000000000000000    -0.0000000000000000    0.0000000000000000    7.7068041699999998 O Na K Ru   8   1   3   2Direct   0.6518524999999999  0.8259262500000000  0.3041523400000000   0.1740737500000000  0.8259262500000000  0.3041523400000000   0.1740737500000000  0.3481475000000000  0.3041523400000000   0.3481475000000000  0.1740737500000000  0.6958476600000000   0.8259262500000000  0.6518524999999999  0.6958476600000000   0.8259262500000000  0.1740737500000000  0.6958476600000000   0.6666666700000000  0.3333333300000000  0.0166855500000000   0.3333333300000000  0.6666666700000000  0.9833144500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3523196400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.6476803600000001   0.6666666700000000  0.3333333300000000  0.7903765500000000   0.3333333300000000  0.6666666700000000  0.2096234500000000vasp-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     4     4     3 0.000 0.000 0.000