# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/584748cc-f937-4f3f-a782-fffb2dd9dc34/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 Ba4Hf3O10 / Cmce (64) / materials id 779519](https://mdr.nims.go.jp/datasets/2de8d144-06a8-40ec-acd5-dacec836c49f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  80</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 Ba Hf O   1.0    30.0258424700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8735381300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8735691599999997 Ba Hf O  16  12  40Direct   0.5686778400000000  0.5000000000000000  0.5000000000000000   0.7965618300000000  0.0000000000000000  0.5000000000000000   0.7034381700000000  0.5000000000000000  0.5000000000000000   0.9313221600000000  0.0000000000000000  0.5000000000000000   0.7965618300000000  0.5000000000000000  0.0000000000000000   0.5686778400000000  0.0000000000000000  0.0000000000000000   0.7034381700000000  0.0000000000000000  0.0000000000000000   0.9313221600000000  0.5000000000000000  0.0000000000000000   0.0686778400000000  0.0000000000000000  0.5000000000000000   0.2965618300000000  0.5000000000000000  0.5000000000000000   0.2034381700000000  0.0000000000000000  0.5000000000000000   0.4313221600000000  0.5000000000000000  0.5000000000000000   0.2965618300000000  0.0000000000000000  0.0000000000000000   0.0686778400000000  0.5000000000000000  0.0000000000000000   0.2034381700000000  0.5000000000000000  0.0000000000000000   0.4313221600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6392302000000001  0.0000000000000000  0.5000000000000000   0.8607698000000000  0.5000000000000000  0.5000000000000000   0.8607698000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6392302000000001  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1392302000000000  0.5000000000000000  0.5000000000000000   0.3607698000000000  0.0000000000000000  0.5000000000000000   0.3607698000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1392302000000000  0.0000000000000000  0.0000000000000000   0.5692071599999999  0.0000000000000000  0.5000000000000000   0.7080278200000000  0.0000000000000000  0.5000000000000000   0.7919721800000000  0.5000000000000000  0.5000000000000000   0.9307928400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7499515600000000  0.7499516300000000   0.8616231300000000  0.7500185000000000  0.7499813500000000   0.6383768700000000  0.2500185000000000  0.7499813500000000   0.6383768700000000  0.7500185000000000  0.7500186500000000   0.8616231300000000  0.2500185000000000  0.7500186500000000   0.5000000000000000  0.2499515600000000  0.7500483700000000   0.5692071599999999  0.5000000000000000  0.0000000000000000   0.7919721800000000  0.0000000000000000  0.0000000000000000   0.7080278200000000  0.5000000000000000  0.0000000000000000   0.9307928400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7500484400000000  0.2499516300000000   0.6383768700000000  0.2499815000000000  0.2499813500000000   0.8616231300000000  0.7499815000000001  0.2499813500000000   0.6383768700000000  0.7499815000000001  0.2500186500000000   0.8616231300000000  0.2499815000000000  0.2500186500000000   0.5000000000000000  0.2500484400000000  0.2500483700000000   0.0692071600000000  0.5000000000000000  0.5000000000000000   0.2080278200000000  0.5000000000000000  0.5000000000000000   0.2919721800000000  0.0000000000000000  0.5000000000000000   0.4307928400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2499515600000000  0.7499516300000000   0.3616231300000000  0.2500185000000000  0.7499813500000000   0.1383768700000000  0.7500185000000000  0.7499813500000000   0.1383768700000000  0.2500185000000000  0.7500186500000000   0.3616231300000000  0.7500185000000000  0.7500186500000000   0.0000000000000000  0.7499515600000000  0.7500483700000000   0.0692071600000000  0.0000000000000000  0.0000000000000000   0.2919721800000000  0.5000000000000000  0.0000000000000000   0.2080278200000000  0.0000000000000000  0.0000000000000000   0.4307928400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500484400000000  0.2499516300000000   0.1383768700000000  0.7499815000000001  0.2499813500000000   0.3616231300000000  0.2499815000000000  0.2499813500000000   0.1383768700000000  0.2499815000000000  0.2500186500000000   0.3616231300000000  0.7499815000000001  0.2500186500000000   0.0000000000000000  0.7500484400000000  0.2500483700000000vasp-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     1     3     3 0.000 0.000 0.000