# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7b4c47b-a1ed-40cb-871c-343f3275fa9e/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 MgH2SeO5 / C2/c (15) / materials id 23966](https://mdr.nims.go.jp/datasets/bd4750a0-48c9-4723-8049-c47d41c3ffcf)

## 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>  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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se   1.0     6.8634541699999998    0.0000000000000000   -0.0348548500000000     0.0000000000000000    8.2230477000000004    0.0000000000000000    -3.3804757200000002    0.0000000000000000    6.8544493299999996 H O Mg Se   8  20   4   4Direct   0.5867608700000000  0.4486805900000000  0.2040490800000000   0.9132391300000000  0.9486805900000000  0.2959509200000000   0.9132391300000000  0.0513194100000000  0.7959509200000000   0.5867608700000000  0.5513194100000001  0.7040490800000000   0.0867608700000000  0.9486805900000000  0.2040490800000000   0.4132391300000000  0.4486805900000000  0.2959509200000000   0.4132391300000000  0.5513194100000001  0.7959509200000000   0.0867608700000000  0.0513194100000000  0.7040490800000000   0.0113435600000000  0.6943452700000000  0.5765384300000000   0.9886564400000000  0.6943452700000000  0.9234615700000000   0.4886564400000000  0.8056547300000000  0.4234615700000000   0.5113435600000000  0.8056547300000000  0.0765384300000000   0.7227739799999999  0.9644862900000000  0.8458103400000000   0.7772260200000000  0.4644862900000000  0.6541896600000000   0.7772260200000000  0.5355137100000000  0.1541896600000000   0.7227739799999999  0.0355137100000000  0.3458103400000000   0.5000000000000000  0.6246233800000001  0.7500000000000000   0.0000000000000000  0.8753766199999999  0.2500000000000000   0.5113435600000000  0.1943452700000000  0.5765384300000000   0.4886564400000000  0.1943452700000000  0.9234615700000000   0.9886564400000000  0.3056547300000000  0.4234615700000000   0.0113435600000000  0.3056547300000000  0.0765384300000000   0.2227739800000000  0.4644862900000000  0.8458103400000000   0.2772260200000000  0.9644862900000000  0.6541896600000000   0.2772260200000000  0.0355137100000000  0.1541896600000000   0.2227739800000000  0.5355137100000000  0.3458103400000000   0.0000000000000000  0.1246233800000000  0.7500000000000000   0.5000000000000000  0.3753766200000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5817138200000000  0.7500000000000000   0.5000000000000000  0.9182861800000000  0.2500000000000000   0.5000000000000000  0.0817138200000000  0.7500000000000000   0.0000000000000000  0.4182861800000000  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     2     3 0.000 0.000 0.000