# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69149fc2-9684-44c3-b76b-6a151415543f/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 / Pbca (61) / materials id 626605](https://mdr.nims.go.jp/datasets/900b913a-1689-4def-97c8-263a0ba7d49f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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/POSCAR-unitcell Al H O   1.0     5.0026062199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1100395100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6426154299999993 Al H O   8  24  24Direct   0.9644306400000000  0.5164155400000000  0.1649212500000000   0.5355693600000000  0.4835844600000000  0.6649212500000000   0.4644306400000000  0.9835844600000000  0.8350787500000000   0.0355693600000000  0.0164155400000000  0.3350787500000000   0.0355693600000000  0.4835844600000000  0.8350787500000000   0.4644306400000000  0.5164155400000000  0.3350787500000000   0.5355693600000000  0.0164155400000000  0.1649212500000000   0.9644306400000000  0.9835844600000000  0.6649212500000000   0.1675717500000000  0.6065483100000000  0.5456217500000000   0.3324282500000000  0.3934516900000000  0.0456217500000000   0.6675717500000000  0.8934516900000000  0.4543782500000000   0.8324282500000000  0.1065483100000000  0.9543782500000000   0.8324282500000000  0.3934516900000000  0.4543782500000000   0.6675717500000000  0.6065483100000000  0.9543782500000000   0.3324282500000000  0.1065483100000000  0.5456217500000000   0.1675717500000000  0.8934516900000000  0.0456217500000000   0.3373903100000000  0.6976357700000000  0.1122837800000000   0.1626096900000000  0.3023642300000000  0.6122837800000001   0.8373903100000000  0.8023642300000000  0.8877162199999999   0.6626096900000000  0.1976357700000000  0.3877162200000000   0.6626096900000000  0.3023642300000000  0.8877162199999999   0.8373903100000000  0.6976357700000000  0.3877162200000000   0.1626096900000000  0.1976357700000000  0.1122837800000000   0.3373903100000000  0.8023642300000000  0.6122837800000001   0.8306703100000000  0.6953434400000000  0.6937662700000000   0.6693296900000000  0.3046565600000000  0.1937662700000000   0.3306703100000000  0.8046565600000000  0.3062337300000000   0.1693296900000000  0.1953434400000000  0.8062337300000000   0.1693296900000000  0.3046565600000000  0.3062337300000000   0.3306703100000000  0.6953434400000000  0.8062337300000000   0.6693296900000000  0.1953434400000000  0.6937662700000000   0.8306703100000000  0.8046565600000000  0.1937662700000000   0.3613970400000000  0.6137206100000000  0.5198516200000001   0.1386029600000000  0.3862793900000000  0.0198516200000000   0.8613970399999999  0.8862793900000000  0.4801483800000000   0.6386029600000001  0.1137206100000000  0.9801483800000000   0.6386029600000001  0.3862793900000000  0.4801483800000000   0.8613970399999999  0.6137206100000000  0.9801483800000000   0.1386029600000000  0.1137206100000000  0.5198516200000001   0.3613970400000000  0.8862793900000000  0.0198516200000000   0.2665032900000000  0.6354227700000000  0.1967265300000000   0.2334967100000000  0.3645772300000000  0.6967265300000001   0.7665032899999999  0.8645772300000000  0.8032734699999999   0.7334967100000001  0.1354227700000000  0.3032734700000000   0.7334967100000001  0.3645772300000000  0.8032734699999999   0.7665032899999999  0.6354227700000000  0.3032734700000000   0.2334967100000000  0.1354227700000000  0.1967265300000000   0.2665032900000000  0.8645772300000000  0.6967265300000001   0.8632509700000000  0.5902836499999999  0.6693294599999999   0.6367490300000000  0.4097163500000000  0.1693294600000000   0.3632509700000000  0.9097163500000001  0.3306705400000000   0.1367490300000000  0.0902836500000000  0.8306705400000001   0.1367490300000000  0.4097163500000000  0.3306705400000000   0.3632509700000000  0.5902836499999999  0.8306705400000001   0.6367490300000000  0.0902836500000000  0.6693294599999999   0.8632509700000000  0.9097163500000001  0.1693294600000000vasp-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     2 0.000 0.000 0.000