# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/adc41f33-e1a5-4df9-9418-928bb261c1d9/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 Sr2HfO4 / I4_1/acd (142) / materials id 752581](https://mdr.nims.go.jp/datasets/4e21f588-b667-4a42-a6f8-10595c067e2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  32</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     5.6750045599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6750045599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.9157659400000000 Sr Hf O  16   8  32Direct   0.0000000000000000  0.5000000000000000  0.5751579099999999   0.5000000000000000  0.5000000000000000  0.6748420900000001   0.0000000000000000  0.5000000000000000  0.4248420900000000   0.5000000000000000  0.5000000000000000  0.8251579099999999   0.0000000000000000  0.0000000000000000  0.6748420900000001   0.5000000000000000  0.0000000000000000  0.5751579099999999   0.5000000000000000  0.0000000000000000  0.4248420900000000   0.0000000000000000  0.0000000000000000  0.8251579099999999   0.5000000000000000  0.0000000000000000  0.0751579100000000   0.0000000000000000  0.0000000000000000  0.1748420900000000   0.5000000000000000  0.0000000000000000  0.9248420900000001   0.0000000000000000  0.0000000000000000  0.3251579100000000   0.5000000000000000  0.5000000000000000  0.1748420900000000   0.0000000000000000  0.5000000000000000  0.0751579100000000   0.0000000000000000  0.5000000000000000  0.9248420900000001   0.5000000000000000  0.5000000000000000  0.3251579100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2015020000000000  0.2015020000000000  0.7500000000000000   0.7015020000000001  0.2984980000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.8308103700000000   0.5000000000000000  0.5000000000000000  0.5808103700000000   0.0000000000000000  0.5000000000000000  0.6691896300000000   0.5000000000000000  0.5000000000000000  0.4191896300000000   0.2984980000000000  0.7015020000000001  0.7500000000000000   0.2015020000000000  0.7015020000000001  0.5000000000000000   0.7984980000000000  0.7984980000000000  0.7500000000000000   0.7015020000000001  0.7984980000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.4191896300000000   0.0000000000000000  0.0000000000000000  0.5808103700000000   0.5000000000000000  0.0000000000000000  0.8308103700000000   0.5000000000000000  0.0000000000000000  0.6691896300000000   0.2984980000000000  0.2015020000000000  0.5000000000000000   0.7984980000000000  0.2984980000000000  0.5000000000000000   0.7015020000000001  0.7015020000000001  0.2500000000000000   0.2015020000000000  0.7984980000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.3308103700000000   0.0000000000000000  0.0000000000000000  0.0808103700000000   0.5000000000000000  0.0000000000000000  0.1691896300000000   0.0000000000000000  0.0000000000000000  0.9191896300000000   0.7984980000000000  0.2015020000000000  0.2500000000000000   0.7015020000000001  0.2015020000000000  0.0000000000000000   0.2984980000000000  0.2984980000000000  0.2500000000000000   0.2015020000000000  0.2984980000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.9191896300000000   0.5000000000000000  0.5000000000000000  0.0808103700000000   0.0000000000000000  0.5000000000000000  0.3308103700000000   0.0000000000000000  0.5000000000000000  0.1691896300000000   0.7984980000000000  0.7015020000000001  0.0000000000000000   0.2984980000000000  0.7984980000000000  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     3     3     1 0.000 0.000 0.000