# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24b302a8-edc9-418b-800e-c4e88a66c23b/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 / Pnma (62) / materials id 755790](https://mdr.nims.go.jp/datasets/901b991b-5815-4535-a39e-2d458acebf9d)

## 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>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/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 Hf Pb O   1.0     5.7790073399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1704044000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7762780899999999 Hf Pb O   4   4  12Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0160148400000000  0.7500000000000000  0.4948272600000000   0.4839851600000000  0.2500000000000000  0.9948272600000000   0.5160148400000000  0.7500000000000000  0.0051727400000000   0.9839851600000000  0.2500000000000000  0.5051727400000000   0.0082498500000000  0.2500000000000000  0.0641608700000000   0.2189910800000000  0.0336586800000000  0.7188106500000000   0.2189910800000000  0.4663413200000000  0.7188106500000000   0.2810089200000000  0.9663413199999999  0.2188106500000000   0.2810089200000000  0.5336586800000001  0.2188106500000000   0.4917501500000000  0.7500000000000000  0.5641608700000000   0.5082498500000000  0.2500000000000000  0.4358391300000000   0.7189910800000000  0.0336586800000000  0.7811893500000000   0.7189910800000000  0.4663413200000000  0.7811893500000000   0.7810089200000000  0.5336586800000001  0.2811893500000000   0.7810089200000000  0.9663413199999999  0.2811893500000000   0.9917501500000000  0.7500000000000000  0.9358391300000000vasp-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