# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de3be366-3377-43e6-acb2-3067fcfa42cb/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 MgH2SO5 / C2/c (15) / materials id 24041](https://mdr.nims.go.jp/datasets/919330fb-f93a-48b1-a256-1bedb2371fb3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Mg S   1.0     6.6682789700000002    0.0000000000000000   -0.0352232800000000     0.0000000000000000    7.8795317499999999    0.0000000000000000    -3.2622140200000000    0.0000000000000000    6.7730865099999997 H O Mg S   8  20   4   4Direct   0.5944056799999999  0.4544146000000000  0.2071282900000000   0.9055943200000000  0.9544146000000000  0.2928717100000000   0.9055943200000000  0.0455854000000000  0.7928717100000000   0.5944056799999999  0.5455854000000000  0.7071282900000000   0.0944056800000000  0.9544146000000000  0.2071282900000000   0.4055943200000000  0.4544146000000000  0.2928717100000000   0.4055943200000000  0.5455854000000000  0.7928717100000000   0.0944056800000000  0.0455854000000000  0.7071282900000000   0.0209524200000000  0.6908111200000000  0.5983240400000001   0.9790475800000000  0.6908111200000000  0.9016759599999999   0.4790475800000000  0.8091888800000000  0.4016759600000000   0.5209524200000000  0.8091888800000000  0.0983240400000000   0.7020071900000000  0.9739205800000000  0.8422234200000001   0.7979928100000000  0.4739205800000000  0.6577765799999999   0.7979928100000000  0.5260794200000001  0.1577765800000000   0.7020071900000000  0.0260794200000000  0.3422234200000000   0.5000000000000000  0.6203630200000000  0.7500000000000000   0.0000000000000000  0.8796369800000000  0.2500000000000000   0.5209524200000000  0.1908111200000000  0.5983240400000001   0.4790475800000000  0.1908111200000000  0.9016759599999999   0.9790475800000000  0.3091888800000000  0.4016759600000000   0.0209524200000000  0.3091888800000000  0.0983240400000000   0.2020071900000000  0.4739205800000000  0.8422234200000001   0.2979928100000000  0.9739205800000000  0.6577765799999999   0.2979928100000000  0.0260794200000000  0.1577765800000000   0.2020071900000000  0.5260794200000001  0.3422234200000000   0.0000000000000000  0.1203630200000000  0.7500000000000000   0.5000000000000000  0.3796369800000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5850587000000000  0.7500000000000000   0.5000000000000000  0.9149413000000000  0.2500000000000000   0.5000000000000000  0.0850587000000000  0.7500000000000000   0.0000000000000000  0.4149413000000000  0.2500000000000000vasp-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     3     3     3 0.000 0.000 0.000