# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c11d274b-68a9-455b-818d-98f7c7ba52f0/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 HfPbO3 / Pbam (55) / materials id 22734](https://mdr.nims.go.jp/datasets/b417e08d-f723-437c-b894-fecec8901ae1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </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>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 O Hf Pb   1.0     5.8152093599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6604234699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1333887800000007 O Hf Pb  24   8   8Direct   0.5000000000000000  0.5000000000000000  0.7709403000000000   0.0000000000000000  0.0000000000000000  0.2290597000000000   0.5000000000000000  0.5000000000000000  0.2290597000000000   0.0000000000000000  0.0000000000000000  0.7709403000000000   0.5000000000000000  0.0000000000000000  0.7932335500000001   0.0000000000000000  0.5000000000000000  0.2067664500000000   0.5000000000000000  0.0000000000000000  0.2067664500000000   0.0000000000000000  0.5000000000000000  0.7932335500000001   0.4734722900000000  0.7600791800000000  0.7202966800000000   0.9734722900000000  0.7399208200000000  0.2797033200000000   0.5265277100000000  0.2399208200000000  0.7202966800000000   0.0265277100000000  0.2600791800000000  0.2797033200000000   0.5265277100000000  0.2399208200000000  0.2797033200000000   0.0265277100000000  0.2600791800000000  0.7202966800000000   0.4734722900000000  0.7600791800000000  0.2797033200000000   0.9734722900000000  0.7399208200000000  0.7202966800000000   0.7066697600000000  0.9040050300000000  0.5000000000000000   0.2066697600000000  0.5959949700000000  0.5000000000000000   0.2933302400000000  0.0959949700000000  0.5000000000000000   0.7933302400000000  0.4040050300000000  0.5000000000000000   0.7292927300000001  0.8447791500000000  0.0000000000000000   0.2292927300000000  0.6552208500000001  0.0000000000000000   0.2707072700000000  0.1552208500000000  0.0000000000000000   0.7707072699999999  0.3447791500000000  0.0000000000000000   0.2562598200000000  0.6243587600000000  0.7503228800000000   0.7562598200000000  0.8756412400000000  0.2496771200000000   0.7437401800000000  0.3756412400000000  0.7503228800000000   0.2437401800000000  0.1243587600000000  0.2496771200000000   0.7437401800000000  0.3756412400000000  0.2496771200000000   0.2437401800000000  0.1243587600000000  0.7503228800000000   0.2562598200000000  0.6243587600000000  0.2496771200000000   0.7562598200000000  0.8756412400000000  0.7503228800000000   0.2084379400000000  0.3763682200000000  0.0000000000000000   0.7084379400000000  0.1236317800000000  0.0000000000000000   0.7915620600000000  0.6236317800000000  0.0000000000000000   0.2915620600000000  0.8763682200000000  0.0000000000000000   0.2139746500000000  0.3713901400000000  0.5000000000000000   0.7139746499999999  0.1286098600000000  0.5000000000000000   0.7860253500000001  0.6286098600000001  0.5000000000000000   0.2860253500000000  0.8713901400000000  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     2     2 0.000 0.000 0.000