# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66d44720-bb26-4e86-9778-5f507b67eca6/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 / Pba2 (32) / materials id 647557](https://mdr.nims.go.jp/datasets/7da74c3b-73b6-420a-a0ea-5240ed7cb8e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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/POSCAR-unitcell Zr Pb O   1.0     5.8743376899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7772251400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1789312899999995 Zr Pb O   8   8  24Direct   0.7418685300000001  0.3756724300000000  0.7563170200000000   0.2418685300000000  0.1243275700000000  0.7563170200000000   0.2581314700000000  0.6243275699999999  0.7563170200000000   0.2581325600000000  0.6243275800000000  0.2556757100000000   0.2418674400000000  0.1243275800000000  0.2556757100000000   0.7418674400000000  0.3756724200000000  0.2556757100000000   0.7581325600000000  0.8756724200000000  0.2556757100000000   0.7581314700000000  0.8756724300000001  0.7563170200000000   0.2998044300000000  0.8764361800000000  0.0059896600000000   0.7001955700000000  0.1235638200000000  0.0059896600000000   0.7998044300000000  0.6235638200000000  0.0059896600000000   0.2903705400000000  0.8716502200000000  0.5059889300000000   0.7096294599999999  0.1283497800000000  0.5059889300000000   0.2001955700000000  0.3764361800000000  0.0059896600000000   0.7903705400000001  0.6283497800000000  0.5059889300000000   0.2096294600000000  0.3716502200000000  0.5059889300000000   0.0000000000000000  0.0000000000000000  0.7770486700000000   0.4670715900000000  0.7620947900000000  0.7246272800000000   0.5329053400000000  0.2379136200000000  0.2873857100000000   0.1991107600000000  0.5941439200000000  0.5060029900000000   0.9670715900000000  0.7379052100000000  0.7246272800000000   0.0000000000000000  0.5000000000000000  0.8037173900000000   0.8008892400000001  0.4058560800000000  0.5060029900000000   0.5329284100000000  0.2379052100000000  0.7246272800000000   0.5000000000000000  0.0000000000000000  0.8037173900000000   0.7236964900000000  0.8424054500000000  0.0060017400000000   0.0329053400000000  0.2620863800000000  0.2873857100000000   0.0000000000000000  0.5000000000000000  0.2082895700000000   0.6991107599999999  0.9058560800000000  0.5060029900000000   0.2236964900000000  0.6575945500000000  0.0060017400000000   0.0329284100000000  0.2620947900000000  0.7246272800000000   0.5000000000000000  0.5000000000000000  0.7770486700000000   0.4670946600000000  0.7620863800000000  0.2873857100000000   0.7763035100000000  0.3424054500000000  0.0060017400000000   0.5000000000000000  0.0000000000000000  0.2082895700000000   0.3008892400000000  0.0941439200000000  0.5060029900000000   0.2763035100000000  0.1575945500000000  0.0060017400000000   0.5000000000000000  0.5000000000000000  0.2349662800000000   0.9670946600000000  0.7379136200000000  0.2873857100000000   0.0000000000000000  0.0000000000000000  0.2349662800000000vasp-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     2 0.000 0.000 0.000