# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef3d793f-c354-4d83-a8e4-6386938eefe8/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 MgSe2O5 / Pbcn (60) / materials id 16771](https://mdr.nims.go.jp/datasets/59038ed5-35d6-4e9a-9449-8b3416f88ed1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</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 O Mg Se   1.0     6.8395502199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4054790900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0116658000000003 O Mg Se  20   4   8Direct   0.5000000000000000  0.5653325300000001  0.2500000000000000   0.0000000000000000  0.9346674699999999  0.7500000000000000   0.5000000000000000  0.4346674700000000  0.7500000000000000   0.0000000000000000  0.0653325300000000  0.2500000000000000   0.1950979600000000  0.7088700700000000  0.6647682800000000   0.3049020400000000  0.7911299300000000  0.1647682800000000   0.6950979600000000  0.7911299300000000  0.3352317200000000   0.8049020400000000  0.7088700700000000  0.8352317200000000   0.8049020400000000  0.2911299300000000  0.3352317200000000   0.6950979600000000  0.2088700700000000  0.8352317200000000   0.3049020400000000  0.2088700700000000  0.6647682800000000   0.1950979600000000  0.2911299300000000  0.1647682800000000   0.3444562600000000  0.0666322400000000  0.0477190300000000   0.1555437400000000  0.4333677600000000  0.5477190300000000   0.8444562600000000  0.4333677600000000  0.9522809700000000   0.6555437399999999  0.0666322400000000  0.4522809700000000   0.6555437399999999  0.9333677600000000  0.9522809700000000   0.8444562600000000  0.5666322400000000  0.4522809700000000   0.1555437400000000  0.5666322400000000  0.0477190300000000   0.3444562600000000  0.9333677600000000  0.5477190300000000   0.0000000000000000  0.5607339200000000  0.7500000000000000   0.5000000000000000  0.9392660800000000  0.2500000000000000   0.0000000000000000  0.4392660800000000  0.2500000000000000   0.5000000000000000  0.0607339200000000  0.7500000000000000   0.1343426400000000  0.8455444700000000  0.5296550900000000   0.3656573600000000  0.6544555300000000  0.0296550900000000   0.6343426400000001  0.6544555300000000  0.4703449100000000   0.8656573599999999  0.8455444700000000  0.9703449100000000   0.8656573599999999  0.1544555300000000  0.4703449100000000   0.6343426400000001  0.3455444700000000  0.9703449100000000   0.3656573600000000  0.3455444700000000  0.5296550900000000   0.1343426400000000  0.1544555300000000  0.0296550900000000vasp-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