# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e65d470b-224a-4e38-b637-45392da6199a/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 TiAl2O5 / Cmcm (63) / materials id 4930](https://mdr.nims.go.jp/datasets/b86ac4d8-7e8b-473b-9983-a3141c48d017)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti   1.0     3.6060946299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3690909900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6477443100000002 O Al Ti  20   8   4Direct   0.5000000000000000  0.8123516200000001  0.0664916900000000   0.0000000000000000  0.6876483799999999  0.9335083100000000   0.0000000000000000  0.6876483799999999  0.5664916900000000   0.5000000000000000  0.8123516200000001  0.4335083100000000   0.5000000000000000  0.5446559399999999  0.1174473400000000   0.0000000000000000  0.9553440600000001  0.8825526600000000   0.0000000000000000  0.7651016100000000  0.2500000000000000   0.5000000000000000  0.7348983900000000  0.7500000000000000   0.5000000000000000  0.5446559399999999  0.3825526600000000   0.0000000000000000  0.9553440600000001  0.6174473400000000   0.0000000000000000  0.3123516200000000  0.0664916900000000   0.5000000000000000  0.1876483800000000  0.9335083100000000   0.5000000000000000  0.1876483800000000  0.5664916900000000   0.0000000000000000  0.3123516200000000  0.4335083100000000   0.0000000000000000  0.0446559400000000  0.1174473400000000   0.5000000000000000  0.4553440600000000  0.8825526600000000   0.5000000000000000  0.2651016100000000  0.2500000000000000   0.0000000000000000  0.2348983900000000  0.7500000000000000   0.0000000000000000  0.0446559400000000  0.3825526600000000   0.5000000000000000  0.4553440600000000  0.6174473400000000   0.5000000000000000  0.6407342700000001  0.9437079600000000   0.0000000000000000  0.8592657299999999  0.0562920400000000   0.5000000000000000  0.6407342700000001  0.5562920400000000   0.0000000000000000  0.8592657299999999  0.4437079600000000   0.0000000000000000  0.1407342700000000  0.9437079600000000   0.5000000000000000  0.3592657300000000  0.0562920400000000   0.0000000000000000  0.1407342700000000  0.5562920400000000   0.5000000000000000  0.3592657300000000  0.4437079600000000   0.5000000000000000  0.6851884699999999  0.2500000000000000   0.0000000000000000  0.8148115300000001  0.7500000000000000   0.0000000000000000  0.1851884700000000  0.2500000000000000   0.5000000000000000  0.3148115300000000  0.7500000000000000vasp-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     6     2     2 0.000 0.000 0.000