# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1525c5a-bb12-4e23-bc0a-413e355a15a4/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 KNaLaNbO5 / P4/nmm (129) / materials id 10942](https://mdr.nims.go.jp/datasets/cfce6a07-20de-492f-b3c4-ec5972912c97)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 Nb La   1.0     5.7797355599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7797355599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3044571099999995 O Na K Nb La  10   2   2   2   2Direct   0.0000000000000000  0.5000000000000000  0.9685458300000001   0.5000000000000000  0.0000000000000000  0.0314541700000000   0.7698569500000000  0.7301430500000000  0.6725917900000000   0.2301430500000000  0.2698569500000000  0.6725917900000000   0.7301430500000000  0.7698569500000000  0.3274082100000000   0.2301430500000000  0.7301430500000000  0.6725917900000000   0.7698569500000000  0.2698569500000000  0.6725917900000000   0.7301430500000000  0.2301430500000000  0.3274082100000000   0.2698569500000000  0.2301430500000000  0.3274082100000000   0.2698569500000000  0.7698569500000000  0.3274082100000000   0.0000000000000000  0.5000000000000000  0.2421912600000000   0.5000000000000000  0.0000000000000000  0.7578087400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7448655100000000   0.5000000000000000  0.0000000000000000  0.2551344900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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