# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12bfb0cf-2904-4cd7-b5c5-170c2647d703/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 / Pba2 (32) / materials id 669414](https://mdr.nims.go.jp/datasets/bdfe8c84-66e7-470c-9aef-9e752693dbe0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <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 Hf Pb O   1.0     5.8152581799999998    0.0000000200000000    0.0000000000000000     0.0000000500000000   11.6603936299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1333872100000004 Hf Pb O   8   8  24Direct   0.2562554800000000  0.6243542600000000  0.2556763100000000   0.2437445200000000  0.1243542600000000  0.2556763100000000   0.7437473400000000  0.3756451800000000  0.7563180400000000   0.2437473400000000  0.1243548300000000  0.7563180400000000   0.7562554800000000  0.8756457400000000  0.2556763100000000   0.2562526600000000  0.6243548200000000  0.7563180400000000   0.7562526600000000  0.8756451700000000  0.7563180400000000   0.7437445200000000  0.3756457400000000  0.2556763100000000   0.2084217400000000  0.3763554600000000  0.0059871800000000   0.2139796900000000  0.3713842600000000  0.5059808900000000   0.2915782500000000  0.8763554600000000  0.0059871800000000   0.7915782600000000  0.6236445400000000  0.0059871800000000   0.7084217500000001  0.1236445400000000  0.0059871800000000   0.2860203100000000  0.8713842500000000  0.5059808900000000   0.7139796899999999  0.1286157500000000  0.5059808900000000   0.7860203100000001  0.6286157400000000  0.5059808900000000   0.0000000000000000  0.0000000000000000  0.7769246200000000   0.2293033100000000  0.6552188200000000  0.0060025200000000   0.2066543600000000  0.5960004800000001  0.5060010300000000   0.9734482100000000  0.7399142500000000  0.7263140600000000   0.0000000000000000  0.5000000000000000  0.7992454099999999   0.7933456400000000  0.4039995200000000  0.5060010300000000   0.5265517800000000  0.2399142500000000  0.7263140600000000   0.5265271200000000  0.2399234500000000  0.2857056100000000   0.5000000000000000  0.0000000000000000  0.7992454099999999   0.7293033200000000  0.8447811800000000  0.0060025200000000   0.7066543599999999  0.9039995199999999  0.5060010300000000   0.0265271200000000  0.2600765500000000  0.2857056100000000   0.5000000000000000  0.5000000000000000  0.7769246200000000   0.0000000000000000  0.5000000000000000  0.2127640600000000   0.4734482200000000  0.7600857500000000  0.7263140600000000   0.5000000000000000  0.5000000000000000  0.2350946900000000   0.0265517900000000  0.2600857500000000  0.7263140600000000   0.4734728800000000  0.7600765500000000  0.2857056100000000   0.7706966900000000  0.3447811800000000  0.0060025200000000   0.2933456400000000  0.0960004800000000  0.5060010300000000   0.2706966800000000  0.1552188200000000  0.0060025200000000   0.0000000000000000  0.0000000000000000  0.2350946900000000   0.9734728800000000  0.7399234500000000  0.2857056100000000   0.5000000000000000  0.0000000000000000  0.2127640600000000vasp-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