# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5db54fc6-54b2-408e-b069-4bdf27c0a0f3/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 Sr4Hf3O10 / Cmce (64) / materials id 779001](https://mdr.nims.go.jp/datasets/dc7ca657-73a2-400f-954e-bfbd4581f5e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr Hf O   1.0    29.4117758500000015    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7000076699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7001826800000002 Sr Hf O  16  12  40Direct   0.0696954300000000  0.5000000000000000  0.0000000000000000   0.2944259200000000  0.0000000000000000  0.0000000000000000   0.2055740800000000  0.5000000000000000  0.0000000000000000   0.4303045700000000  0.0000000000000000  0.0000000000000000   0.2944259200000000  0.5000000000000000  0.5000000000000000   0.0696954300000000  0.0000000000000000  0.5000000000000000   0.2055740800000000  0.0000000000000000  0.5000000000000000   0.4303045700000000  0.5000000000000000  0.5000000000000000   0.5696954300000000  0.0000000000000000  0.0000000000000000   0.7944259200000000  0.5000000000000000  0.0000000000000000   0.7055740800000000  0.0000000000000000  0.0000000000000000   0.9303045700000000  0.5000000000000000  0.0000000000000000   0.7944259200000000  0.0000000000000000  0.5000000000000000   0.5696954300000000  0.5000000000000000  0.5000000000000000   0.7055740800000000  0.5000000000000000  0.5000000000000000   0.9303045700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1409992800000000  0.0000000000000000  0.0000000000000000   0.3590007200000000  0.5000000000000000  0.0000000000000000   0.3590007200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1409992800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6409992799999999  0.5000000000000000  0.0000000000000000   0.8590007200000001  0.0000000000000000  0.0000000000000000   0.8590007200000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6409992799999999  0.0000000000000000  0.5000000000000000   0.0701562000000000  0.0000000000000000  0.0000000000000000   0.2113895000000000  0.0000000000000000  0.0000000000000000   0.2886105000000000  0.5000000000000000  0.0000000000000000   0.4298438000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3057294100000000  0.8057275600000000   0.3602505100000000  0.1993969700000000  0.8006274300000000   0.1397494900000000  0.6993969700000000  0.8006274300000000   0.1397494900000000  0.1993969700000000  0.6993725700000000   0.3602505100000000  0.6993969700000000  0.6993725700000000   0.5000000000000000  0.3057294100000000  0.6942724400000000   0.0701562000000000  0.5000000000000000  0.5000000000000000   0.2886105000000000  0.0000000000000000  0.5000000000000000   0.2113895000000000  0.5000000000000000  0.5000000000000000   0.4298438000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6942705900000000  0.3057275600000000   0.1397494900000000  0.8006030300000000  0.3006274300000000   0.3602505100000000  0.3006030300000000  0.3006274300000000   0.1397494900000000  0.3006030300000000  0.1993725700000000   0.3602505100000000  0.8006030300000000  0.1993725700000000   0.5000000000000000  0.1942705900000000  0.1942724400000000   0.5701562000000000  0.5000000000000000  0.0000000000000000   0.7113895000000000  0.5000000000000000  0.0000000000000000   0.7886105000000000  0.0000000000000000  0.0000000000000000   0.9298438000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.8057294100000000  0.8057275600000000   0.8602505100000000  0.6993969700000000  0.8006274300000000   0.6397494900000000  0.1993969700000000  0.8006274300000000   0.6397494900000000  0.6993969700000000  0.6993725700000000   0.8602505100000000  0.1993969700000000  0.6993725700000000   0.0000000000000000  0.8057294100000000  0.6942724400000000   0.5701562000000000  0.0000000000000000  0.5000000000000000   0.7886105000000000  0.5000000000000000  0.5000000000000000   0.7113895000000000  0.0000000000000000  0.5000000000000000   0.9298438000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1942705900000000  0.3057275600000000   0.6397494900000000  0.3006030300000000  0.3006274300000000   0.8602505100000000  0.8006030300000000  0.3006274300000000   0.6397494900000000  0.8006030300000000  0.1993725700000000   0.8602505100000000  0.3006030300000000  0.1993725700000000   0.0000000000000000  0.6942705900000000  0.1942724400000000vasp-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