# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd0b4807-08df-4a4e-a14c-1b0017b05e99/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 ZrSeO / P2_13 (198) / materials id 756361](https://mdr.nims.go.jp/datasets/7f85f4d1-fba1-404f-9c0d-c61b3ad36b85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</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 Zr Se O   1.0     5.7993071399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7993071399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7993071399999998 Zr Se O   4   4   4Direct   0.0783643100000000  0.0783643100000000  0.0783643100000000   0.4216356900000000  0.9216356900000000  0.5783643100000000   0.5783643100000000  0.4216356900000000  0.9216356900000000   0.9216356900000000  0.5783643100000000  0.4216356900000000   0.1562481600000000  0.6562481600000001  0.8437518400000000   0.3437518400000000  0.3437518400000000  0.3437518400000000   0.6562481600000001  0.8437518400000000  0.1562481600000000   0.8437518400000000  0.1562481600000000  0.6562481600000001   0.1508368700000000  0.8491631300000000  0.3491631300000000   0.3491631300000000  0.1508368700000000  0.8491631300000000   0.6508368700000000  0.6508368700000000  0.6508368700000000   0.8491631300000000  0.3491631300000000  0.1508368700000000vasp-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     3     3 0.000 0.000 0.000