# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98681bc3-5d13-4a11-ae57-e3e52d0a8f42/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 AlGaO3 / Pna2_1 (33) / materials id 772898](https://mdr.nims.go.jp/datasets/520501e3-185e-478d-b727-7060ff6b085d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>    <rc><c>  48</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 Ga O   1.0     4.9440523599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5297749599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1843439300000007 Al Ga O   8   8  24Direct   0.1726221100000000  0.1537260900000000  0.0009617100000000   0.1869734100000000  0.8363673000000000  0.8057708100000001   0.3130265900000000  0.3363673000000000  0.3057708100000000   0.3273778900000000  0.6537260899999999  0.5009617100000000   0.6726221100000001  0.3462739100000000  0.0009617100000000   0.6869734100000000  0.6636327000000000  0.8057708100000001   0.8130265900000000  0.1636327000000000  0.3057708100000000   0.8273778899999999  0.8462739100000000  0.5009617100000000   0.1737301300000000  0.4675601000000000  0.7984632200000000   0.1917208400000000  0.1480535100000000  0.5842353400000000   0.3082791600000000  0.6480535100000000  0.0842353400000000   0.3262698700000000  0.9675601000000000  0.2984632200000000   0.6737301300000000  0.0324399000000000  0.7984632200000000   0.6917208400000000  0.3519464900000000  0.5842353400000000   0.8082791600000000  0.8519464900000000  0.0842353400000000   0.8262698700000000  0.5324399000000000  0.2984632200000000   0.0084863700000000  0.3270185400000000  0.9409527300000000   0.0082647200000000  0.0112186200000000  0.4299169000000000   0.0240322500000000  0.6755208699999999  0.9187878800000000   0.1558799400000000  0.8294651500000000  0.1692549300000000   0.1431448500000000  0.1646914100000000  0.1951087800000000   0.1554378300000000  0.4922942600000000  0.2009377000000000   0.3445621700000000  0.9922942600000000  0.7009377000000000   0.3568551500000000  0.6646914100000000  0.6951087800000000   0.3441200600000000  0.3294651500000000  0.6692549300000000   0.4759677500000000  0.1755208700000000  0.4187878800000000   0.4917352800000000  0.5112186200000000  0.9299169000000000   0.4915136300000000  0.8270185400000000  0.4409527300000000   0.5084863700000000  0.1729814600000000  0.9409527300000000   0.5082647200000000  0.4887813800000000  0.4299169000000000   0.5240322500000000  0.8244791300000001  0.9187878800000000   0.6558799399999999  0.6705348500000000  0.1692549300000000   0.6431448500000000  0.3353085900000000  0.1951087800000000   0.6554378300000000  0.0077057400000000  0.2009377000000000   0.8445621700000000  0.5077057400000000  0.7009377000000000   0.8568551500000000  0.8353085900000000  0.6951087800000000   0.8441200600000001  0.1705348500000000  0.6692549300000000   0.9759677500000000  0.3244791300000000  0.4187878800000000   0.9917352800000000  0.9887813800000000  0.9299169000000000   0.9915136300000000  0.6729814599999999  0.4409527300000000vasp-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     2     2 0.000 0.000 0.000