# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/144f2946-db41-499b-9731-e40097958c89/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 ZnSeO3 / Pbca (61) / materials id 5338](https://mdr.nims.go.jp/datasets/efe9ea3e-7a1f-4aec-8711-acc8a5cbf5bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 = 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 O Zn Se   1.0     6.1916831600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9764184100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2531738499999996 O Zn Se  24   8   8Direct   0.5192280500000002  0.9083800300000000  0.6537351700000000   0.0192280500000000  0.5916199700000000  0.3462648300000000   0.9807719499999999  0.0916199700000000  0.1537351700000000   0.4807719500000000  0.4083800300000000  0.8462648300000000   0.4807719500000000  0.0916199700000000  0.3462648300000000   0.9807719499999999  0.4083800300000000  0.6537351700000000   0.0192280500000000  0.9083800300000000  0.8462648300000000   0.5192280500000002  0.5916199700000000  0.1537351700000000   0.1551720300000000  0.9332999900000000  0.4664390200000000   0.6551720300000000  0.5667000099999999  0.5335609800000001   0.3448279700000000  0.0667000100000000  0.9664390200000000   0.8448279700000000  0.4332999900000000  0.0335609800000000   0.8448279700000000  0.0667000100000000  0.5335609800000001   0.3448279700000000  0.4332999900000000  0.4664390200000000   0.6551720300000000  0.9332999900000000  0.0335609800000000   0.1551720300000000  0.5667000099999999  0.9664390200000000   0.2963593200000000  0.7687792500000000  0.0378057500000000   0.7963593200000000  0.7312207500000000  0.9621942500000000   0.2036406800000000  0.2312207500000000  0.5378057500000000   0.7036406800000000  0.2687792500000000  0.4621942500000000   0.7036406800000000  0.2312207500000000  0.9621942500000000   0.2036406800000000  0.2687792500000000  0.0378057500000000   0.7963593200000000  0.7687792500000000  0.4621942500000000   0.2963593200000000  0.7312207500000000  0.5378057500000000   0.3646273900000000  0.5948884200000000  0.3916063100000000   0.8646273900000000  0.9051115800000000  0.6083936900000000   0.1353726100000000  0.4051115800000000  0.8916063100000000   0.6353726100000000  0.0948884200000000  0.1083936900000000   0.6353726100000000  0.4051115800000000  0.6083936900000000   0.1353726100000000  0.0948884200000000  0.3916063100000000   0.8646273900000000  0.5948884200000000  0.1083936900000000   0.3646273900000000  0.9051115800000000  0.8916063100000000   0.3912238500000000  0.6440823700000000  0.9553767200000000   0.8912238500000000  0.8559176300000000  0.0446232800000000   0.1087761500000000  0.3559176300000000  0.4553767200000000   0.6087761500000000  0.1440823700000000  0.5446232799999999   0.6087761500000000  0.3559176300000000  0.0446232800000000   0.1087761500000000  0.1440823700000000  0.9553767200000000   0.8912238500000000  0.6440823700000000  0.5446232799999999   0.3912238500000000  0.8559176300000000  0.4553767200000000vasp-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     3 0.000 0.000 0.000