# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d51b63a0-0478-4e28-8354-f3f1040dcfc3/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 Na6PbO5 / I4mm (107) / materials id 563025](https://mdr.nims.go.jp/datasets/b2f193f4-af90-44b1-afdd-5f550c37847f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  20</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/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 Na Pb O   1.0     7.7368464699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7368464699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5510895400000004 Na Pb O  12   2  10Direct   0.6983722500000000  0.6983722500000000  0.0953321000000000   0.6983722500000000  0.3016277500000000  0.0953321000000000   0.8016277500000000  0.1983722500000000  0.5953321000000000   0.0000000000000000  0.5000000000000000  0.6960033600000000   0.8016277500000000  0.8016277500000000  0.5953321000000000   0.0000000000000000  0.5000000000000000  0.1960033600000000   0.1983722500000000  0.1983722500000000  0.5953321000000000   0.1983722500000000  0.8016277500000000  0.5953321000000000   0.3016277500000000  0.6983722500000000  0.0953321000000000   0.5000000000000000  0.0000000000000000  0.1960033600000000   0.3016277500000000  0.3016277500000000  0.0953321000000000   0.5000000000000000  0.0000000000000000  0.6960033600000000   0.5000000000000000  0.5000000000000000  0.5375249100000000   0.0000000000000000  0.0000000000000000  0.0375249100000000   0.0000000000000000  0.2723074800000000  0.9349535900000000   0.5000000000000000  0.5000000000000000  0.9193256200000000   0.2276925200000000  0.5000000000000000  0.4349535900000000   0.0000000000000000  0.7276925200000000  0.9349535900000000   0.7723074800000000  0.5000000000000000  0.4349535900000000   0.5000000000000000  0.7723074800000000  0.4349535900000000   0.0000000000000000  0.0000000000000000  0.4193256200000000   0.7276925200000000  0.0000000000000000  0.9349535900000000   0.5000000000000000  0.2276925200000000  0.4349535900000000   0.2723074800000000  0.0000000000000000  0.9349535900000000vasp-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     3 0.000 0.000 0.000