# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35ad97da-98b0-4e62-bdf9-47d25f3d97e8/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 Ag2SeO4 / Fddd (70) / materials id 11641](https://mdr.nims.go.jp/datasets/d8f0765f-f11a-4af9-9e56-f98452b46fa5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 Se Ag   1.0     5.7285893999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2350915199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5829850800000003 O Se Ag  32   8  16Direct   0.6632053600000001  0.9101480700000000  0.0767462700000000   0.6632053600000001  0.0898519300000000  0.9232537300000000   0.3367946400000000  0.9101480700000000  0.9232537300000000   0.3367946400000000  0.0898519300000000  0.0767462700000000   0.5867946399999999  0.8398519300000000  0.6732537300000000   0.5867946399999999  0.6601480700000000  0.8267462700000000   0.9132053600000000  0.6601480700000000  0.6732537300000000   0.9132053600000000  0.8398519300000000  0.8267462700000000   0.6632053600000001  0.4101480700000000  0.5767462700000000   0.6632053600000001  0.5898519300000000  0.4232537300000000   0.3367946400000000  0.4101480700000000  0.4232537300000000   0.3367946400000000  0.5898519300000000  0.5767462700000000   0.5867946399999999  0.3398519300000000  0.1732537300000000   0.5867946399999999  0.1601480700000000  0.3267462700000000   0.9132053600000000  0.1601480700000000  0.1732537300000000   0.9132053600000000  0.3398519300000000  0.3267462700000000   0.1632053600000000  0.9101480700000000  0.5767462700000000   0.1632053600000000  0.0898519300000000  0.4232537300000000   0.8367946400000000  0.9101480700000000  0.4232537300000000   0.8367946400000000  0.0898519300000000  0.5767462700000000   0.0867946400000000  0.8398519300000000  0.1732537300000000   0.0867946400000000  0.6601480700000000  0.3267462700000000   0.4132053600000000  0.6601480700000000  0.1732537300000000   0.4132053600000000  0.8398519300000000  0.3267462700000000   0.1632053600000000  0.4101480700000000  0.0767462700000000   0.1632053600000000  0.5898519300000000  0.9232537300000000   0.8367946400000000  0.4101480700000000  0.9232537300000000   0.8367946400000000  0.5898519300000000  0.0767462700000000   0.0867946400000000  0.3398519300000000  0.6732537300000000   0.0867946400000000  0.1601480700000000  0.8267462700000000   0.4132053600000000  0.1601480700000000  0.6732537300000000   0.4132053600000000  0.3398519300000000  0.8267462700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.7971277700000000  0.0000000000000000   0.5000000000000000  0.7028722300000000  0.0000000000000000   0.2500000000000000  0.9528722300000000  0.7500000000000000   0.7500000000000000  0.0471277700000000  0.7500000000000000   0.0000000000000000  0.2971277700000000  0.5000000000000000   0.5000000000000000  0.2028722300000000  0.5000000000000000   0.2500000000000000  0.4528722300000000  0.2500000000000000   0.7500000000000000  0.5471277700000000  0.2500000000000000   0.5000000000000000  0.7971277700000000  0.5000000000000000   0.0000000000000000  0.7028722300000000  0.5000000000000000   0.7500000000000000  0.9528722300000000  0.2500000000000000   0.2500000000000000  0.0471277700000000  0.2500000000000000   0.5000000000000000  0.2971277700000000  0.0000000000000000   0.0000000000000000  0.2028722300000000  0.0000000000000000   0.7500000000000000  0.4528722300000000  0.7500000000000000   0.2500000000000000  0.5471277700000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000