# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97a02580-0090-4407-aaf7-fff2784508b5/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 ZrPbO3 / Pnma (62) / materials id 755798](https://mdr.nims.go.jp/datasets/ada1fc97-b4a5-4657-95f9-dbda13fdc968)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  48</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 Zr Pb O   1.0     5.8283910600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2304097200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8092731400000002 Zr Pb O   4   4  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5205151600000000  0.2500000000000000  0.0058293300000000   0.0205151600000000  0.2500000000000000  0.4941706700000000   0.9794848400000000  0.7500000000000000  0.5058293300000001   0.4794848400000000  0.7500000000000000  0.9941706700000000   0.0117190700000000  0.7500000000000000  0.0714829400000000   0.2856150500000000  0.0373963600000000  0.2139823200000000   0.2856150500000000  0.4626036400000000  0.2139823200000000   0.7856150500000000  0.0373963600000000  0.2860176800000000   0.7856150500000000  0.4626036400000000  0.2860176800000000   0.5117190700000001  0.7500000000000000  0.4285170600000000   0.4882809300000000  0.2500000000000000  0.5714829400000000   0.2143849500000000  0.5373963600000000  0.7139823199999999   0.2143849500000000  0.9626036400000000  0.7139823199999999   0.7143849500000000  0.5373963600000000  0.7860176800000001   0.7143849500000000  0.9626036400000000  0.7860176800000001   0.9882809299999999  0.2500000000000000  0.9285170600000000vasp-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     2     3 0.000 0.000 0.000