# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17e60b38-6251-42e8-b253-2fda830a162d/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 KNa2GaO3 / Pnma (62) / materials id 17785](https://mdr.nims.go.jp/datasets/75b91862-faec-4550-b62d-a2013d235d61)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Na K Ga   1.0     6.5057197999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1670788500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2038700099999993 O Na K Ga  12   8   4   4Direct   0.2182679100000000  0.2500000000000000  0.3263290900000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6735311700000000  0.2500000000000000  0.8606112200000000   0.3264688300000000  0.7500000000000000  0.1393887800000000   0.1735311700000000  0.2500000000000000  0.6393887800000000   0.8264688300000000  0.7500000000000000  0.3606112200000000   0.2817320900000000  0.7500000000000000  0.8263290900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7817320900000000  0.7500000000000000  0.6736709100000000   0.7182679100000000  0.2500000000000000  0.1736709100000000   0.4899479000000000  0.4914605300000000  0.7309205500000000   0.0100521000000000  0.5085394700000000  0.2309205500000000   0.9899479000000000  0.4914605300000000  0.7690794500000000   0.4899479000000000  0.0085394700000000  0.7309205500000000   0.5100521000000000  0.5085394700000000  0.2690794500000000   0.5100521000000000  0.9914605300000000  0.2690794500000000   0.0100521000000000  0.9914605300000000  0.2309205500000000   0.9899479000000000  0.0085394700000000  0.7690794500000000   0.1588240300000000  0.7500000000000000  0.5313189899999999   0.3411759700000000  0.2500000000000000  0.0313189900000000   0.8411759700000000  0.2500000000000000  0.4686810100000000   0.6588240300000000  0.7500000000000000  0.9686810100000000   0.3307192600000000  0.2500000000000000  0.4905353100000000   0.8307192600000000  0.2500000000000000  0.0094646900000000   0.1692807400000000  0.7500000000000000  0.9905353099999999   0.6692807400000000  0.7500000000000000  0.5094646900000002vasp-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     3     3     2 0.000 0.000 0.000