# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63a8cf57-99d3-4aa0-9aca-b7df5b625530/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 / I4/mmm (139) / materials id 779517](https://mdr.nims.go.jp/datasets/f2c4234e-8b63-469f-acdf-07bc96f32f09)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 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/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 Sr Hf O   1.0     4.0862257299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0862257299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.7798117699999985 Sr Hf O   6   4  14Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8137629500000000   0.0000000000000000  0.0000000000000000  0.6862370500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3137629500000000   0.5000000000000000  0.5000000000000000  0.1862370500000000   0.5000000000000000  0.5000000000000000  0.5996360400000000   0.0000000000000000  0.0000000000000000  0.9003639600000000   0.0000000000000000  0.0000000000000000  0.0996360400000000   0.5000000000000000  0.5000000000000000  0.4003639600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.9021989400000000   0.5000000000000000  0.0000000000000000  0.5978010600000000   0.5000000000000000  0.5000000000000000  0.6986407100000001   0.0000000000000000  0.0000000000000000  0.8013592899999999   0.0000000000000000  0.5000000000000000  0.9021989400000000   0.0000000000000000  0.5000000000000000  0.5978010600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.4021989400000000   0.0000000000000000  0.5000000000000000  0.0978010600000000   0.0000000000000000  0.0000000000000000  0.1986407100000000   0.5000000000000000  0.5000000000000000  0.3013592900000000   0.5000000000000000  0.0000000000000000  0.4021989400000000   0.5000000000000000  0.0000000000000000  0.0978010600000000vasp-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     5     5     1 0.000 0.000 0.000