# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccf5d9f8-8f89-46e3-b369-3450c50d4d1d/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 Sr2GaSbO6 / Fm-3m (225) / materials id 6065](https://mdr.nims.go.jp/datasets/ffe78861-dcda-40b2-9061-c85134027544)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 O Ga Sr Sb   1.0     7.8825473600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8825473600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8825473600000002 O Ga Sr Sb  24   4   8   4Direct   0.2494457800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7494457800000001   0.5000000000000000  0.0000000000000000  0.2505542200000000   0.5000000000000000  0.2494457800000000  0.5000000000000000   0.7505542199999999  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2505542200000000  0.0000000000000000   0.2494457800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2494457800000000   0.5000000000000000  0.5000000000000000  0.7505542199999999   0.5000000000000000  0.7494457800000001  0.0000000000000000   0.7505542199999999  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7505542199999999  0.5000000000000000   0.7494457800000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2494457800000000   0.0000000000000000  0.0000000000000000  0.7505542199999999   0.0000000000000000  0.2494457800000000  0.0000000000000000   0.2505542200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2505542200000000  0.5000000000000000   0.7494457800000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7494457800000001   0.0000000000000000  0.5000000000000000  0.2505542200000000   0.0000000000000000  0.7494457800000001  0.5000000000000000   0.2505542200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7505542199999999  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  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     3 0.000 0.000 0.000