# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1396e85b-96c4-4446-a697-f0f0b9c7d2e2/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 Er3Al5O12 / Ia-3d (230) / materials id 3384](https://mdr.nims.go.jp/datasets/a4c4ac84-791f-4b67-ad09-a116be9957fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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 Al Er   1.0    11.9253893499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9253893499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9253893499999997 O Al Er  96  40  24Direct   0.6974259100000000  0.7203775700000000  0.1007250900000000   0.3992749100000000  0.6974259100000000  0.2796224300000000   0.2796224300000000  0.6007250900000001  0.8025740900000000   0.3025740900000000  0.2203775700000000  0.3992749100000000   0.1492749100000000  0.5296224300000000  0.5525740900000000   0.3992749100000000  0.3025740900000000  0.2203775700000000   0.8507250900000000  0.9703775700000000  0.5525740900000000   0.2203775700000000  0.3992749100000000  0.3025740900000000   0.1492749100000000  0.4703775700000000  0.9474259100000000   0.4474259100000000  0.3507250900000000  0.5296224300000000   0.5296224300000000  0.4474259100000000  0.3507250900000000   0.5296224300000000  0.5525740900000000  0.1492749100000000   0.5525740900000000  0.8507250900000000  0.9703775700000000   0.4703775700000000  0.9474259100000000  0.1492749100000000   0.5525740900000000  0.1492749100000000  0.5296224300000000   0.9703775700000000  0.5525740900000000  0.8507250900000000   0.9474259100000000  0.1492749100000000  0.4703775700000000   0.6974259100000000  0.2796224300000000  0.3992749100000000   0.8025740900000000  0.2796224300000000  0.6007250900000001   0.8507250900000000  0.5296224300000000  0.0525740900000000   0.6007250900000001  0.8025740900000000  0.2796224300000000   0.7203775700000000  0.1007250900000000  0.6974259100000000   0.2796224300000000  0.3992749100000000  0.6974259100000000   0.3507250900000000  0.5296224300000000  0.4474259100000000   0.3025740900000000  0.2796224300000000  0.8992749100000000   0.6007250900000001  0.3025740900000000  0.7203775700000000   0.7203775700000000  0.3992749100000000  0.1974259100000000   0.6974259100000000  0.7796224300000000  0.6007250900000001   0.8507250900000000  0.4703775700000000  0.4474259100000000   0.6007250900000001  0.6974259100000000  0.7796224300000000   0.1492749100000000  0.0296224300000000  0.4474259100000000   0.7796224300000000  0.6007250900000001  0.6974259100000000   0.6492749099999999  0.4703775700000000  0.5525740900000000   0.7203775700000000  0.6007250900000001  0.3025740900000000   0.2796224300000000  0.8992749100000000  0.3025740900000000   0.8992749100000000  0.3025740900000000  0.2796224300000000   0.3992749100000000  0.1974259100000000  0.7203775700000000   0.1974259100000000  0.7203775700000000  0.3992749100000000   0.3025740900000000  0.7203775700000000  0.6007250900000001   0.0525740900000000  0.8507250900000000  0.5296224300000000   0.0296224300000000  0.4474259100000000  0.1492749100000000   0.4474259100000000  0.8507250900000000  0.4703775700000000   0.5296224300000000  0.0525740900000000  0.8507250900000000   0.4474259100000000  0.1492749100000000  0.0296224300000000   0.4703775700000000  0.4474259100000000  0.8507250900000000   0.4703775700000000  0.5525740900000000  0.6492749099999999   0.5525740900000000  0.6492749099999999  0.4703775700000000   0.1007250900000000  0.6974259100000000  0.7203775700000000   0.1974259100000000  0.2203775700000000  0.6007250900000001   0.8992749100000000  0.1974259100000000  0.7796224300000000   0.7796224300000000  0.1007250900000000  0.3025740900000000   0.8025740900000000  0.7203775700000000  0.8992749100000000   0.6492749099999999  0.0296224300000000  0.0525740900000000   0.8992749100000000  0.8025740900000000  0.7203775700000000   0.3507250900000000  0.4703775700000000  0.0525740900000000   0.7203775700000000  0.8992749100000000  0.8025740900000000   0.6492749099999999  0.9703775700000000  0.4474259100000000   0.9474259100000000  0.8507250900000000  0.0296224300000000   0.0296224300000000  0.9474259100000000  0.8507250900000000   0.0296224300000000  0.0525740900000000  0.6492749099999999   0.0525740900000000  0.3507250900000000  0.4703775700000000   0.9703775700000000  0.4474259100000000  0.6492749099999999   0.0525740900000000  0.6492749099999999  0.0296224300000000   0.4703775700000000  0.0525740900000000  0.3507250900000000   0.4474259100000000  0.6492749099999999  0.9703775700000000   0.1974259100000000  0.7796224300000000  0.8992749100000000   0.3025740900000000  0.7796224300000000  0.1007250900000000   0.3507250900000000  0.0296224300000000  0.5525740900000000   0.1007250900000000  0.3025740900000000  0.7796224300000000   0.2203775700000000  0.6007250900000001  0.1974259100000000   0.7796224300000000  0.8992749100000000  0.1974259100000000   0.8507250900000000  0.0296224300000000  0.9474259100000000   0.8025740900000000  0.7796224300000000  0.3992749100000000   0.1007250900000000  0.8025740900000000  0.2203775700000000   0.2203775700000000  0.8992749100000000  0.6974259100000000   0.1974259100000000  0.2796224300000000  0.1007250900000000   0.3507250900000000  0.9703775700000000  0.9474259100000000   0.1007250900000000  0.1974259100000000  0.2796224300000000   0.6492749099999999  0.5296224300000000  0.9474259100000000   0.2796224300000000  0.1007250900000000  0.1974259100000000   0.1492749100000000  0.9703775700000000  0.0525740900000000   0.2203775700000000  0.1007250900000000  0.8025740900000000   0.7796224300000000  0.3992749100000000  0.8025740900000000   0.3992749100000000  0.8025740900000000  0.7796224300000000   0.8992749100000000  0.6974259100000000  0.2203775700000000   0.6974259100000000  0.2203775700000000  0.8992749100000000   0.8025740900000000  0.2203775700000000  0.1007250900000000   0.5525740900000000  0.3507250900000000  0.0296224300000000   0.5296224300000000  0.9474259100000000  0.6492749099999999   0.9474259100000000  0.3507250900000000  0.9703775700000000   0.0296224300000000  0.5525740900000000  0.3507250900000000   0.9474259100000000  0.6492749099999999  0.5296224300000000   0.9703775700000000  0.9474259100000000  0.3507250900000000   0.9703775700000000  0.0525740900000000  0.1492749100000000   0.0525740900000000  0.1492749100000000  0.9703775700000000   0.6007250900000001  0.1974259100000000  0.2203775700000000   0.2500000000000000  0.3750000000000000  0.0000000000000000   0.7500000000000000  0.6250000000000000  0.0000000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.6250000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.6250000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.6250000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.8750000000000000  0.5000000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.8750000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.8750000000000000   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.7500000000000000  0.8750000000000000   0.8750000000000000  0.5000000000000000  0.7500000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.8750000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.1250000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.2500000000000000  0.3750000000000000   0.3750000000000000  0.5000000000000000  0.2500000000000000   0.1250000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.3750000000000000  0.5000000000000000   0.2500000000000000  0.8750000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.8750000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.6250000000000000  0.5000000000000000  0.7500000000000000   0.8750000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.6250000000000000  0.5000000000000000   0.2500000000000000  0.6250000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.7500000000000000  0.8750000000000000   0.8750000000000000  0.0000000000000000  0.7500000000000000   0.6250000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.8750000000000000  0.0000000000000000   0.7500000000000000  0.3750000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.3750000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.1250000000000000  0.0000000000000000  0.2500000000000000   0.3750000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.1250000000000000  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     2     2     2 0.000 0.000 0.000