# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0afbeaa-17c0-42a9-8411-ce3f31c0dbe0/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 Al(IO3)3 / P6_3 (173) / materials id 555903](https://mdr.nims.go.jp/datasets/6ca94e29-9654-4952-892b-dfc5a2025131)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  36</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 I O   1.0     8.9197381399999998   -0.0000000600000000    0.0000000000000000    -4.4598690200000002    7.7247198499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1367483800000002 Al I O   2   6  18Direct   0.3333333300000000  0.6666666700000000  0.0872852900000000   0.6666666700000000  0.3333333300000000  0.5872852900000001   0.3364832200000000  0.3134077400000000  0.2137628000000000   0.6635167799999999  0.6865922600000001  0.7137628000000000   0.0230754800000000  0.3364832200000000  0.7137628000000000   0.9769245200000000  0.6635167799999999  0.2137628000000000   0.3134077400000000  0.9769245200000000  0.7137628000000000   0.6865922600000001  0.0230754800000000  0.2137628000000000   0.1281491600000000  0.5543167300000000  0.8798636000000000   0.5201299100000000  0.8036100600000000  0.3151256000000000   0.2834801400000000  0.4798700900000000  0.3151256000000000   0.1963899400000000  0.7165198600000000  0.3151256000000000   0.4798700900000000  0.1963899400000000  0.8151256000000000   0.8036100600000000  0.2834801400000000  0.8151256000000000   0.5738324299999999  0.1281491600000000  0.3798636000000000   0.2176935400000000  0.1653983400000000  0.4751195600000000   0.1653983400000000  0.9477048000000000  0.9751195600000000   0.4456832700000000  0.5738324299999999  0.8798636000000000   0.8346016600000000  0.0522952000000000  0.4751195600000000   0.5543167300000000  0.4261675700000000  0.3798636000000000   0.4261675700000000  0.8718508400000000  0.8798636000000000   0.9477048000000000  0.7823064600000000  0.4751195600000000   0.7165198600000000  0.5201299100000000  0.8151256000000000   0.0522952000000000  0.2176935400000000  0.9751195600000000   0.8718508400000000  0.4456832700000000  0.3798636000000000   0.7823064600000000  0.8346016600000000  0.9751195600000000vasp-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     3     3     4 0.000 0.000 0.000