# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31f79ca9-e396-432c-b51a-fde0a7bfaaa5/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 YAlO3 / R-3c (167) / materials id 756214](https://mdr.nims.go.jp/datasets/6fa538e4-7073-4c3a-b8db-18ca477bdb62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 Y Al O   1.0     5.2563426099999999    0.0000000000000000    0.0000000000000000    -2.6281713000000000    4.5521262399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5971142999999994 Y Al O   6   6  18Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.7575347600000000  0.0908680900000000  0.4166666700000000   0.9091319100000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.7575347600000000  0.5833333300000000   0.3333333300000000  0.2424652400000000  0.4166666700000000   0.0908680900000000  0.3333333300000000  0.5833333300000000   0.2424652400000000  0.9091319100000000  0.5833333300000000   0.4242014200000000  0.4242014200000000  0.7500000000000000   0.5757985800000001  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0908680900000000  0.9166666700000000   0.0000000000000000  0.5757985800000001  0.7500000000000000   0.7575347600000000  0.6666666700000000  0.9166666700000000   0.9091319100000000  0.2424652400000000  0.9166666700000000   0.0908680900000000  0.7575347600000000  0.0833333300000000   0.2424652400000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.4242014200000000  0.2500000000000000   0.6666666700000000  0.9091319100000000  0.0833333300000000   0.4242014200000000  0.0000000000000000  0.2500000000000000   0.5757985800000001  0.5757985800000001  0.2500000000000000vasp-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     2 0.000 0.000 0.000