# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78e6a78e-f64c-4f43-8429-96219d9a8edf/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 Zr3Pb(O2F3)2 / Fm-3m (225) / materials id 541097](https://mdr.nims.go.jp/datasets/fd99d18d-e85a-4469-b7bf-2a2b83ef7732)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/POSCAR-unitcell Pb Zr O F   1.0    10.9012525900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9012525900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9012525900000004 Pb Zr O F   8  24  32  48Direct   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7231700200000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2768299800000000   0.0000000000000000  0.0000000000000000  0.7231700200000000   0.0000000000000000  0.7768299800000000  0.5000000000000000   0.0000000000000000  0.7231700200000000  0.0000000000000000   0.2768299800000000  0.0000000000000000  0.0000000000000000   0.7231700200000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7768299800000000   0.0000000000000000  0.5000000000000000  0.2231700200000000   0.0000000000000000  0.2768299800000000  0.0000000000000000   0.0000000000000000  0.2231700200000000  0.5000000000000000   0.2768299800000000  0.5000000000000000  0.5000000000000000   0.2231700200000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7768299800000000   0.5000000000000000  0.0000000000000000  0.2231700200000000   0.5000000000000000  0.7768299800000000  0.0000000000000000   0.5000000000000000  0.7231700200000000  0.5000000000000000   0.7768299800000000  0.0000000000000000  0.5000000000000000   0.2231700200000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2768299800000000   0.5000000000000000  0.5000000000000000  0.7231700200000000   0.5000000000000000  0.2768299800000000  0.5000000000000000   0.5000000000000000  0.2231700200000000  0.0000000000000000   0.7768299800000000  0.5000000000000000  0.0000000000000000   0.6160869200000000  0.6160869200000000  0.6160869200000000   0.1160869200000000  0.6160869200000000  0.8839130800000000   0.3839130800000000  0.6160869200000000  0.6160869200000000   0.1160869200000000  0.8839130800000000  0.6160869200000000   0.6160869200000000  0.8839130800000000  0.8839130800000000   0.8839130800000000  0.6160869200000000  0.8839130800000000   0.8839130800000000  0.8839130800000000  0.6160869200000000   0.3839130800000000  0.8839130800000000  0.8839130800000000   0.6160869200000000  0.1160869200000000  0.1160869200000000   0.1160869200000000  0.1160869200000000  0.3839130800000000   0.3839130800000000  0.1160869200000000  0.1160869200000000   0.1160869200000000  0.3839130800000000  0.1160869200000000   0.6160869200000000  0.3839130800000000  0.3839130800000000   0.8839130800000000  0.1160869200000000  0.3839130800000000   0.8839130800000000  0.3839130800000000  0.1160869200000000   0.3839130800000000  0.3839130800000000  0.3839130800000000   0.1160869200000000  0.6160869200000000  0.1160869200000000   0.6160869200000000  0.6160869200000000  0.3839130800000000   0.8839130800000000  0.6160869200000000  0.1160869200000000   0.6160869200000000  0.8839130800000000  0.1160869200000000   0.1160869200000000  0.8839130800000000  0.3839130800000000   0.3839130800000000  0.6160869200000000  0.3839130800000000   0.3839130800000000  0.8839130800000000  0.1160869200000000   0.8839130800000000  0.8839130800000000  0.3839130800000000   0.1160869200000000  0.1160869200000000  0.6160869200000000   0.6160869200000000  0.1160869200000000  0.8839130800000000   0.8839130800000000  0.1160869200000000  0.6160869200000000   0.6160869200000000  0.3839130800000000  0.6160869200000000   0.1160869200000000  0.3839130800000000  0.8839130800000000   0.3839130800000000  0.1160869200000000  0.8839130800000000   0.3839130800000000  0.3839130800000000  0.6160869200000000   0.8839130800000000  0.3839130800000000  0.8839130800000000   0.0000000000000000  0.6641315200000000  0.6641315200000000   0.1641315200000000  0.6641315200000000  0.5000000000000000   0.8358684800000000  0.6641315200000000  0.5000000000000000   0.0000000000000000  0.8358684800000000  0.1641315200000000   0.0000000000000000  0.6641315200000000  0.3358684800000000   0.1641315200000000  0.0000000000000000  0.1641315200000000   0.8358684800000000  0.5000000000000000  0.6641315200000000   0.1641315200000000  0.8358684800000000  0.0000000000000000   0.8358684800000000  0.0000000000000000  0.8358684800000000   0.1641315200000000  0.0000000000000000  0.8358684800000000   0.8358684800000000  0.8358684800000000  0.0000000000000000   0.0000000000000000  0.8358684800000000  0.8358684800000000   0.0000000000000000  0.1641315200000000  0.1641315200000000   0.1641315200000000  0.1641315200000000  0.0000000000000000   0.8358684800000000  0.1641315200000000  0.0000000000000000   0.0000000000000000  0.3358684800000000  0.6641315200000000   0.0000000000000000  0.1641315200000000  0.8358684800000000   0.1641315200000000  0.5000000000000000  0.6641315200000000   0.8358684800000000  0.0000000000000000  0.1641315200000000   0.1641315200000000  0.3358684800000000  0.5000000000000000   0.8358684800000000  0.5000000000000000  0.3358684800000000   0.1641315200000000  0.5000000000000000  0.3358684800000000   0.8358684800000000  0.3358684800000000  0.5000000000000000   0.0000000000000000  0.3358684800000000  0.3358684800000000   0.5000000000000000  0.6641315200000000  0.1641315200000000   0.6641315200000000  0.6641315200000000  0.0000000000000000   0.3358684800000000  0.6641315200000000  0.0000000000000000   0.5000000000000000  0.8358684800000000  0.6641315200000000   0.5000000000000000  0.6641315200000000  0.8358684800000000   0.6641315200000000  0.0000000000000000  0.6641315200000000   0.3358684800000000  0.5000000000000000  0.1641315200000000   0.6641315200000000  0.8358684800000000  0.5000000000000000   0.3358684800000000  0.0000000000000000  0.3358684800000000   0.6641315200000000  0.0000000000000000  0.3358684800000000   0.3358684800000000  0.8358684800000000  0.5000000000000000   0.5000000000000000  0.8358684800000000  0.3358684800000000   0.5000000000000000  0.1641315200000000  0.6641315200000000   0.6641315200000000  0.1641315200000000  0.5000000000000000   0.3358684800000000  0.1641315200000000  0.5000000000000000   0.5000000000000000  0.3358684800000000  0.1641315200000000   0.5000000000000000  0.1641315200000000  0.3358684800000000   0.6641315200000000  0.5000000000000000  0.1641315200000000   0.3358684800000000  0.0000000000000000  0.6641315200000000   0.6641315200000000  0.3358684800000000  0.0000000000000000   0.3358684800000000  0.5000000000000000  0.8358684800000000   0.6641315200000000  0.5000000000000000  0.8358684800000000   0.3358684800000000  0.3358684800000000  0.0000000000000000   0.5000000000000000  0.3358684800000000  0.8358684800000000vasp-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     2     2     2 0.000 0.000 0.000