# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d7717ac-bbae-48ea-9447-bf0e04f3f12c/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 Na2H10SO5 / Cmcm (63) / materials id 24029](https://mdr.nims.go.jp/datasets/82bf6d28-65df-4e1a-a791-780a75b8bafe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</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 = 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 H O Na S   1.0     6.3512064600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4887589600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5228604899999993 H O Na S  40  20   8   4Direct   0.3163226700000000  0.1864310300000000  0.8795062900000000   0.6707563100000000  0.3485507700000000  0.5254757700000000   0.1707563100000000  0.1514492300000000  0.4745242300000000   0.8292436900000000  0.1514492300000000  0.0254757700000000   0.8292436900000000  0.1514492300000000  0.4745242300000000   0.3292436900000000  0.3485507700000000  0.5254757700000000   0.6707563100000000  0.3485507700000000  0.9745242300000000   0.1707563100000000  0.1514492300000000  0.0254757700000000   0.8163226700000000  0.3135689700000000  0.3795062900000000   0.3163226700000000  0.1864310300000000  0.6204937100000000   0.6836773300000001  0.1864310300000000  0.8795062900000000   0.1836773300000000  0.3135689700000000  0.1204937100000000   0.6836773300000001  0.1864310300000000  0.6204937100000000   0.1836773300000000  0.3135689700000000  0.3795062900000000   0.3737116200000000  0.1410000500000000  0.2500000000000000   0.8163226700000000  0.3135689700000000  0.1204937100000000   0.1262883800000000  0.3589999500000000  0.7500000000000000   0.6262883800000000  0.1410000500000000  0.2500000000000000   0.8737116200000000  0.3589999500000000  0.7500000000000000   0.3292436900000000  0.3485507700000000  0.9745242300000000   0.8163226700000000  0.6864310300000001  0.8795062900000000   0.1707563100000000  0.8485507700000000  0.5254757700000000   0.6707563100000000  0.6514492300000000  0.4745242300000000   0.3292436900000000  0.6514492300000000  0.0254757700000000   0.3292436900000000  0.6514492300000000  0.4745242300000000   0.8292436900000000  0.8485507700000000  0.5254757700000000   0.1707563100000000  0.8485507700000000  0.9745242300000000   0.6707563100000000  0.6514492300000000  0.0254757700000000   0.3163226700000000  0.8135689699999999  0.3795062900000000   0.8163226700000000  0.6864310300000001  0.6204937100000000   0.1836773300000000  0.6864310300000001  0.8795062900000000   0.6836773300000001  0.8135689699999999  0.1204937100000000   0.1836773300000000  0.6864310300000001  0.6204937100000000   0.6836773300000001  0.8135689699999999  0.3795062900000000   0.8737116200000000  0.6410000499999999  0.2500000000000000   0.3163226700000000  0.8135689699999999  0.1204937100000000   0.6262883800000000  0.8589999500000001  0.7500000000000000   0.1262883800000000  0.6410000499999999  0.2500000000000000   0.3737116200000000  0.8589999500000001  0.7500000000000000   0.8292436900000000  0.8485507700000000  0.9745242300000000   0.7404195200000000  0.3755137200000000  0.4281354500000000   0.2404195200000000  0.1244862800000000  0.5718645500000000   0.7595804800000000  0.1244862800000000  0.9281354500000000   0.2595804800000000  0.3755137200000000  0.0718645500000000   0.7595804800000000  0.1244862800000000  0.5718645500000000   0.2595804800000000  0.3755137200000000  0.4281354500000000   0.7404195200000000  0.3755137200000000  0.0718645500000000   0.2404195200000000  0.1244862800000000  0.9281354500000000   0.5000000000000000  0.0943165200000000  0.2500000000000000   0.0000000000000000  0.4056834800000000  0.7500000000000000   0.2404195200000000  0.8755137200000001  0.4281354500000000   0.7404195200000000  0.6244862799999999  0.5718645500000000   0.2595804800000000  0.6244862799999999  0.9281354500000000   0.7595804800000000  0.8755137200000001  0.0718645500000000   0.2595804800000000  0.6244862799999999  0.5718645500000000   0.7595804800000000  0.8755137200000001  0.4281354500000000   0.2404195200000000  0.8755137200000001  0.0718645500000000   0.7404195200000000  0.6244862799999999  0.9281354500000000   0.0000000000000000  0.5943165200000000  0.2500000000000000   0.5000000000000000  0.9056834800000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.4522423000000000  0.2500000000000000   0.0000000000000000  0.0477577000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.9522423000000000  0.2500000000000000   0.5000000000000000  0.5477577000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.3099727200000000  0.7500000000000000   0.0000000000000000  0.1900272800000000  0.2500000000000000   0.0000000000000000  0.8099727200000000  0.7500000000000000   0.5000000000000000  0.6900272800000000  0.2500000000000000vasp-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     2     2 0.000 0.000 0.000