# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/258f75fb-8551-4faf-8a25-6c139cd3ed7d/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 MgAlH4O2F5 / Imma (74) / materials id 24142](https://mdr.nims.go.jp/datasets/bf99e67d-87e0-4d24-847c-c6bb02051fc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 H O F Mg Al   1.0    10.3384861499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1247597899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4435230099999998 H O F Mg Al  16   8  20   4   4Direct   0.3421427100000000  0.1399723800000000  0.1334209800000000   0.1578572900000000  0.8600276200000000  0.6334209800000000   0.1578572900000000  0.1399723800000000  0.3665790200000000   0.3421427100000000  0.8600276200000000  0.8665790200000000   0.3421427100000000  0.3600276200000000  0.1334209800000000   0.3421427100000000  0.6399723800000000  0.8665790200000000   0.1578572900000000  0.3600276200000000  0.3665790200000000   0.1578572900000000  0.6399723800000000  0.6334209800000000   0.8421427100000000  0.6399723800000000  0.6334209800000000   0.6578572899999999  0.3600276200000000  0.1334209800000000   0.6578572899999999  0.6399723800000000  0.8665790200000000   0.8421427100000000  0.3600276200000000  0.3665790200000000   0.8421427100000000  0.8600276200000000  0.6334209800000000   0.8421427100000000  0.1399723800000000  0.3665790200000000   0.6578572899999999  0.8600276200000000  0.8665790200000000   0.6578572899999999  0.1399723800000000  0.1334209800000000   0.1795092200000000  0.7500000000000000  0.5468261900000000   0.6795092200000000  0.7500000000000000  0.9531738100000000   0.8204907800000000  0.7500000000000000  0.5468261900000000   0.3204907800000000  0.7500000000000000  0.9531738100000000   0.6795092200000000  0.2500000000000000  0.0468261900000000   0.1795092200000000  0.2500000000000000  0.4531738100000000   0.3204907800000000  0.2500000000000000  0.0468261900000000   0.8204907800000000  0.2500000000000000  0.4531738100000000   0.3762219500000000  0.0423345800000000  0.6922857400000000   0.0000000000000000  0.7500000000000000  0.9294400400000000   0.5000000000000000  0.7500000000000000  0.5705599600000000   0.3762219500000000  0.9576654200000000  0.3077142600000000   0.1237780500000000  0.5423345800000000  0.1922857400000000   0.1237780500000000  0.9576654200000000  0.1922857400000000   0.3762219500000000  0.5423345800000000  0.3077142600000000   0.1237780500000000  0.4576654200000000  0.8077142600000000   0.1237780500000000  0.0423345800000000  0.8077142600000000   0.3762219500000000  0.4576654200000000  0.6922857400000000   0.8762219500000000  0.5423345800000000  0.1922857400000000   0.5000000000000000  0.2500000000000000  0.4294400400000000   0.0000000000000000  0.2500000000000000  0.0705599600000000   0.8762219500000000  0.4576654200000000  0.8077142600000000   0.6237780500000000  0.0423345800000000  0.6922857400000000   0.6237780500000000  0.4576654200000000  0.6922857400000000   0.8762219500000000  0.0423345800000000  0.8077142600000000   0.6237780500000000  0.9576654200000000  0.3077142600000000   0.6237780500000000  0.5423345800000000  0.3077142600000000   0.8762219500000000  0.9576654200000000  0.1922857400000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     3 0.000 0.000 0.000