# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d9c19ff-9904-4409-99f9-95a15c16ca83/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 Zn(GaO2)2 / Fd-3m (227) / materials id 5794](https://mdr.nims.go.jp/datasets/26304ef1-b625-44d6-bb77-121e5271027d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Zn Ga   1.0     8.3515315099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3515315099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3515315099999992 O Zn Ga  32   8  16Direct   0.1363983600000000  0.1363983600000000  0.3636016400000000   0.8863983600000001  0.6136016399999999  0.6136016399999999   0.1136016400000000  0.3863983600000000  0.6136016399999999   0.8863983600000001  0.3863983600000000  0.3863983600000000   0.6363983600000001  0.3636016400000000  0.6363983600000001   0.8636016399999999  0.3636016400000000  0.8636016399999999   0.6136016399999999  0.6136016399999999  0.8863983600000001   0.8636016399999999  0.1363983600000000  0.6363983600000001   0.1363983600000000  0.6363983600000001  0.8636016399999999   0.8863983600000001  0.1136016400000000  0.1136016400000000   0.1136016400000000  0.8863983600000001  0.1136016400000000   0.8863983600000001  0.8863983600000001  0.8863983600000001   0.6363983600000001  0.8636016399999999  0.1363983600000000   0.8636016399999999  0.8636016399999999  0.3636016400000000   0.6136016399999999  0.1136016400000000  0.3863983600000000   0.8636016399999999  0.6363983600000001  0.1363983600000000   0.6363983600000001  0.1363983600000000  0.8636016399999999   0.3863983600000000  0.6136016399999999  0.1136016400000000   0.6136016399999999  0.3863983600000000  0.1136016400000000   0.3863983600000000  0.3863983600000000  0.8863983600000001   0.1363983600000000  0.3636016400000000  0.1363983600000000   0.3636016400000000  0.3636016400000000  0.3636016400000000   0.1136016400000000  0.6136016399999999  0.3863983600000000   0.3636016400000000  0.1363983600000000  0.1363983600000000   0.6363983600000001  0.6363983600000001  0.3636016400000000   0.3863983600000000  0.1136016400000000  0.6136016399999999   0.6136016399999999  0.8863983600000001  0.6136016399999999   0.3863983600000000  0.8863983600000001  0.3863983600000000   0.1363983600000000  0.8636016399999999  0.6363983600000001   0.3636016400000000  0.8636016399999999  0.8636016399999999   0.1136016400000000  0.1136016400000000  0.8863983600000001   0.3636016400000000  0.6363983600000001  0.6363983600000001   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000vasp-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     2     2     2 0.000 0.000 0.000