# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b08a189-59fc-4dc3-abaa-ad6504e51e3d/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 Sr3Hf2O7 / Ccce (68) / materials id 752691](https://mdr.nims.go.jp/datasets/96d18dda-acab-4ccd-8c8e-6addfcd68d54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  56</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    21.1751609099999989    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6948869300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6946010700000000 Sr Hf O  12   8  28Direct   0.8116004300000000  0.5000000000000000  0.0000000000000000   0.6883995700000001  0.0000000000000000  0.0000000000000000   0.8116004300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6883995700000001  0.5000000000000000  0.5000000000000000   0.3116004300000000  0.0000000000000000  0.0000000000000000   0.1883995700000000  0.5000000000000000  0.0000000000000000   0.3116004300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1883995700000000  0.0000000000000000  0.5000000000000000   0.9017045200000000  0.5000000000000000  0.5000000000000000   0.9017045200000000  0.0000000000000000  0.0000000000000000   0.5982954800000000  0.0000000000000000  0.5000000000000000   0.5982954800000000  0.5000000000000000  0.0000000000000000   0.4017045200000000  0.0000000000000000  0.5000000000000000   0.4017045200000000  0.5000000000000000  0.0000000000000000   0.0982954800000000  0.5000000000000000  0.5000000000000000   0.0982954800000000  0.0000000000000000  0.0000000000000000   0.8037723800000001  0.5000000000000000  0.5000000000000000   0.5967277400000000  0.6986146300000000  0.3013620200000000   0.9032722600000000  0.6986146300000000  0.8013620200000000   0.5967277400000000  0.8013853700000000  0.8013620200000000   0.9032722600000000  0.8013853700000000  0.3013620200000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8037723800000001  0.0000000000000000  0.0000000000000000   0.6962276199999999  0.0000000000000000  0.5000000000000000   0.5967277400000000  0.1986146300000000  0.1986379800000000   0.9032722600000000  0.1986146300000000  0.6986379800000000   0.9032722600000000  0.3013853700000000  0.1986379800000000   0.5967277400000000  0.3013853700000000  0.6986379800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6962276199999999  0.5000000000000000  0.0000000000000000   0.3037723800000000  0.0000000000000000  0.5000000000000000   0.0967277400000000  0.1986146300000000  0.3013620200000000   0.4032722600000000  0.1986146300000000  0.8013620200000000   0.0967277400000000  0.3013853700000000  0.8013620200000000   0.4032722600000000  0.3013853700000000  0.3013620200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3037723800000000  0.5000000000000000  0.0000000000000000   0.1962276200000000  0.5000000000000000  0.5000000000000000   0.0967277400000000  0.6986146300000000  0.1986379800000000   0.4032722600000000  0.6986146300000000  0.6986379800000000   0.4032722600000000  0.8013853700000000  0.1986379800000000   0.0967277400000000  0.8013853700000000  0.6986379800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1962276200000000  0.0000000000000000  0.0000000000000000vasp-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