# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb40d358-73c3-48ae-9a6d-7d49999d4869/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 Mg3Si2H4O9 / P6_3cm (185) / materials id 24097](https://mdr.nims.go.jp/datasets/b26a8ed4-02c8-4c1b-8eb3-49c2cd71ec01)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Si   1.0     5.3263322700000000    0.0000000000000000    0.0000000000000000    -2.6631661400000000    4.6127390500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4713242999999991 H O Mg Si   8  18   6   4Direct   0.0000000000000000  0.0000000000000000  0.5786757900000000   0.0000000000000000  0.0000000000000000  0.0786757900000000   0.3522405800000000  0.0000000000000000  0.8573671500000000   0.3522405800000000  0.3522405800000000  0.3573671500000000   0.0000000000000000  0.6477594200000000  0.3573671500000000   0.0000000000000000  0.3522405800000000  0.8573671500000000   0.6477594200000000  0.6477594200000000  0.8573671500000000   0.6477594200000000  0.0000000000000000  0.3573671500000000   0.0000000000000000  0.0000000000000000  0.6457622000000001   0.0000000000000000  0.0000000000000000  0.1457622000000000   0.3333333300000000  0.6666666700000000  0.1411131100000000   0.6666666700000000  0.3333333300000000  0.6411131100000000   0.3333333300000000  0.6666666700000000  0.6411131100000000   0.6666666700000000  0.3333333300000000  0.1411131100000000   0.4818540100000000  0.0000000000000000  0.9877419200000001   0.4818540100000000  0.4818540100000000  0.4877419200000000   0.0000000000000000  0.5181459899999998  0.4877419200000000   0.0000000000000000  0.4818540100000000  0.9877419200000001   0.5181459899999998  0.5181459899999998  0.9877419200000001   0.5181459899999998  0.0000000000000000  0.4877419200000000   0.6644991099999999  0.0000000000000000  0.2902112800000000   0.6644991099999999  0.6644991099999999  0.7902112800000000   0.0000000000000000  0.3355008900000000  0.7902112800000000   0.0000000000000000  0.6644991099999999  0.2902112800000000   0.3355008900000000  0.3355008900000000  0.2902112800000000   0.3355008900000000  0.0000000000000000  0.7902112800000000   0.3309323100000000  0.0000000000000000  0.2232719700000000   0.3309323100000000  0.3309323100000000  0.7232719700000000   0.0000000000000000  0.6690676900000000  0.7232719700000000   0.0000000000000000  0.3309323100000000  0.2232719700000000   0.6690676900000000  0.0000000000000000  0.7232719700000000   0.6690676900000000  0.6690676900000000  0.2232719700000000   0.3333333300000000  0.6666666700000000  0.0304294000000000   0.6666666700000000  0.3333333300000000  0.5304294000000001   0.3333333300000000  0.6666666700000000  0.5304294000000001   0.6666666700000000  0.3333333300000000  0.0304294000000000vasp-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     4     4     1 0.000 0.000 0.000