# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1d311ec-5c08-472d-bcb3-d14438c814b3/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 ZnSe2O5 / Pbcn (60) / materials id 18373](https://mdr.nims.go.jp/datasets/3c5314d9-bdd1-4931-9482-97aa30e9f7f7)

## 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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 = 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     6.8160788600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4510600000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0115340699999997 O Zn Se  20   4   8Direct   0.0000000000000000  0.5658494000000001  0.7500000000000000   0.5000000000000000  0.9341505999999999  0.2500000000000000   0.0000000000000000  0.4341506000000000  0.2500000000000000   0.5000000000000000  0.0658494000000000  0.7500000000000000   0.3006089300000000  0.7101210800000000  0.1648979800000000   0.1993910700000000  0.7898789200000000  0.6648979800000000   0.8006089300000000  0.7898789200000000  0.8351020200000000   0.6993910700000000  0.7101210800000000  0.3351020200000000   0.6993910700000000  0.2898789200000000  0.8351020200000000   0.8006089300000000  0.2101210800000000  0.3351020200000000   0.1993910700000000  0.2101210800000000  0.1648979800000000   0.3006089300000000  0.2898789200000000  0.6648979800000000   0.3443120400000000  0.4346611400000000  0.0443988800000000   0.1556879600000000  0.0653388600000000  0.5443988799999999   0.8443120400000000  0.0653388600000000  0.9556011200000000   0.6556879600000001  0.4346611400000000  0.4556011200000000   0.6556879600000001  0.5653388600000000  0.9556011200000000   0.8443120400000000  0.9346611400000000  0.4556011200000000   0.1556879600000000  0.9346611400000000  0.0443988800000000   0.3443120400000000  0.5653388600000000  0.5443988799999999   0.0000000000000000  0.9391806600000000  0.7500000000000000   0.5000000000000000  0.5608193400000000  0.2500000000000000   0.0000000000000000  0.0608193400000000  0.2500000000000000   0.5000000000000000  0.4391806600000000  0.7500000000000000   0.3665670700000000  0.8452760000000000  0.0286302700000000   0.1334329300000000  0.6547240000000000  0.5286302700000001   0.8665670700000000  0.6547240000000000  0.9713697300000000   0.6334329300000000  0.8452760000000000  0.4713697300000000   0.6334329300000000  0.1547240000000000  0.9713697300000000   0.8665670700000000  0.3452760000000000  0.4713697300000000   0.1334329300000000  0.3452760000000000  0.0286302700000000   0.3665670700000000  0.1547240000000000  0.5286302700000001vasp-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