# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d71fa0d6-cae3-4836-b30c-2a95a91d78c2/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(HO)3 / Cm (8) / materials id 626497](https://mdr.nims.go.jp/datasets/5aafb19f-b092-4b9a-bb9c-f1890268bf70)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 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>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Al H O   1.0     4.8428499499999997    0.0000000000000000    0.0047042800000000     0.0000000000000000    8.9261015300000004    0.0000000000000000    -0.0425839900000000    0.0000000000000000    4.6000455200000001 Al H O   4  12  12Direct   0.5225345600000000  0.1627661100000000  0.9984386000000000   0.0225345600000000  0.3372338900000000  0.9984386000000000   0.0225345600000000  0.6627661100000000  0.9984386000000000   0.5225345600000000  0.8372338900000000  0.9984386000000000   0.5710118700000000  0.3898951800000000  0.2763069800000000   0.0710118700000000  0.1101048200000000  0.2763069800000000   0.6047187300000000  0.0000000000000000  0.4243452500000000   0.7932751200000000  0.2272258800000000  0.5805723800000000   0.2932751200000000  0.2727741200000000  0.5805723800000000   0.6773919600000000  0.5000000000000000  0.7520533600000000   0.0710118700000000  0.8898951800000000  0.2763069800000000   0.5710118700000000  0.6101048200000000  0.2763069800000000   0.1047187300000000  0.5000000000000000  0.4243452500000000   0.2932751200000000  0.7272258800000000  0.5805723800000000   0.7932751200000000  0.7727741200000000  0.5805723800000000   0.1773919600000000  0.0000000000000000  0.7520533600000000   0.7042349999999999  0.3093251500000000  0.2388929900000000   0.2042350000000000  0.1906748500000000  0.2388929900000000   0.6789691000000000  0.0000000000000000  0.2236676400000000   0.8410689900000000  0.1852836700000000  0.7760434500000000   0.3410689900000000  0.3147163300000000  0.7760434500000000   0.8794011100000000  0.5000000000000000  0.7801528799999999   0.2042350000000000  0.8093251500000000  0.2388929900000000   0.7042349999999999  0.6906748500000000  0.2388929900000000   0.1789691000000000  0.5000000000000000  0.2236676400000000   0.3410689900000000  0.6852836700000000  0.7760434500000000   0.8410689900000000  0.8147163300000000  0.7760434500000000   0.3794011100000000  0.0000000000000000  0.7801528799999999vasp-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     4 0.000 0.000 0.000