# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/753d8810-9727-40e2-85a7-521f61915b6c/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 ZnSeO4 / Pnma (62) / materials id 778924](https://mdr.nims.go.jp/datasets/26135cb9-e097-40e7-82a0-c434d4bec6c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Zn Se O   1.0     9.0673190899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7280067399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9239386700000001 Zn Se O   4   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1803607300000000  0.7500000000000000  0.5285583200000000   0.3196392700000000  0.2500000000000000  0.0285583200000000   0.6803607300000001  0.7500000000000000  0.9714416800000000   0.8196392700000000  0.2500000000000000  0.4714416800000000   0.1250733200000000  0.9585525700000000  0.6749575600000000   0.1228358100000000  0.7500000000000000  0.2051440400000000   0.1250733200000000  0.5414474300000001  0.6749575600000000   0.1333934900000000  0.2500000000000000  0.0657369700000000   0.3666065100000000  0.7500000000000000  0.5657369700000000   0.3771641900000000  0.2500000000000000  0.7051440400000000   0.3749266800000000  0.0414474300000000  0.1749575600000000   0.3749266800000000  0.4585525700000000  0.1749575600000000   0.6250733200000000  0.9585525700000000  0.8250424400000000   0.6228358100000000  0.7500000000000000  0.2948559600000000   0.6250733200000000  0.5414474300000001  0.8250424400000000   0.6333934900000000  0.2500000000000000  0.4342630300000000   0.8666065100000000  0.7500000000000000  0.9342630300000000   0.8749266800000000  0.4585525700000000  0.3250424400000000   0.8771641900000000  0.2500000000000000  0.7948559600000000   0.8749266800000000  0.0414474300000000  0.3250424400000000vasp-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     2     3     4 0.000 0.000 0.000