# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56c503eb-8e20-4d7f-ab63-ac8191bce3ea/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 Al11InO17 / P6_3/mmc (194) / materials id 766248](https://mdr.nims.go.jp/datasets/d53780a3-ff65-43ad-b80c-047a478df58e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  22</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  34</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 Al In O   1.0     5.6140265300000003    0.0000000000000000    0.0000000000000000    -2.8070132600000002    4.8618895899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.8740382199999992 Al In O  22   2  34Direct   0.1671559800000000  0.8328440200000000  0.1053656200000000   0.1671559800000000  0.8328440200000000  0.3946343800000000   0.3333333300000000  0.6666666700000000  0.8248170200000000   0.3333333300000000  0.6666666700000000  0.9751047800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6751829800000000   0.3333333300000000  0.6666666700000000  0.5248952200000000   0.6656880400000000  0.8328440200000000  0.3946343800000000   0.6656880400000000  0.8328440200000000  0.1053656200000000   0.1671559800000000  0.3343119600000000  0.1053656200000000   0.1671559800000000  0.3343119600000000  0.3946343800000000   0.8328440200000000  0.6656880400000000  0.6053656199999999   0.8328440200000000  0.6656880400000000  0.8946343800000001   0.3343119600000000  0.1671559800000000  0.6053656199999999   0.6666666700000000  0.3333333300000000  0.3248170200000000   0.6666666700000000  0.3333333300000000  0.1751829800000000   0.6666666700000000  0.3333333300000000  0.0248952200000000   0.6666666700000000  0.3333333300000000  0.4751047800000000   0.3343119600000000  0.1671559800000000  0.8946343800000001   0.8328440200000000  0.1671559800000000  0.8946343800000001   0.8328440200000000  0.1671559800000000  0.6053656199999999   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.1567546300000000  0.8432453700000000  0.9507756100000000   0.1567546300000000  0.8432453700000000  0.5492243900000000   0.4982265800000000  0.9964531599999999  0.1438239800000000   0.4982265800000000  0.9964531599999999  0.3561760200000000   0.6864907400000000  0.8432453700000000  0.5492243900000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.8599071500000000   0.3333333300000000  0.6666666700000000  0.0548194200000000   0.0000000000000000  0.0000000000000000  0.6400928500000000   0.0000000000000000  0.0000000000000000  0.3599071500000000   0.0000000000000000  0.0000000000000000  0.1400928500000000   0.3333333300000000  0.6666666700000000  0.4451805800000000   0.6864907400000000  0.8432453700000000  0.9507756100000000   0.0035468400000000  0.5017734200000000  0.3561760200000000   0.0035468400000000  0.5017734200000000  0.1438239800000000   0.8432453700000000  0.6864907400000000  0.4507756100000000   0.8432453700000000  0.6864907400000000  0.0492243900000000   0.4982265800000000  0.5017734200000000  0.1438239800000000   0.4982265800000000  0.5017734200000000  0.3561760200000000   0.5017734200000000  0.4982265800000000  0.8561760200000000   0.5017734200000000  0.4982265800000000  0.6438239800000001   0.1567546300000000  0.3135092600000000  0.5492243900000000   0.1567546300000000  0.3135092600000000  0.9507756100000000   0.9964531599999999  0.4982265800000000  0.6438239800000001   0.6666666700000000  0.3333333300000000  0.5548194200000001   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.9451805800000000   0.3135092600000000  0.1567546300000000  0.0492243900000000   0.3135092600000000  0.1567546300000000  0.4507756100000000   0.9964531599999999  0.4982265800000000  0.8561760200000000   0.5017734200000000  0.0035468400000000  0.8561760200000000   0.5017734200000000  0.0035468400000000  0.6438239800000001   0.8432453700000000  0.1567546300000000  0.4507756100000000   0.8432453700000000  0.1567546300000000  0.0492243900000000vasp-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     4     4     1 0.000 0.000 0.000