# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f444e34e-f682-44ef-b3d2-6b156b733220/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 SiO2 / P4_2/nbc (133) / materials id 559347](https://mdr.nims.go.jp/datasets/38345217-4993-4195-bbe7-9fcaac52a220)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/POSCAR-unitcell Si O   1.0     9.0534515300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0534515300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0894112899999993 Si O  16  32Direct   0.2840485000000000  0.5567698599999999  0.4371925400000000   0.5567698599999999  0.2840485000000000  0.9371925400000000   0.7159515000000001  0.5567698599999999  0.0628074600000000   0.5567698599999999  0.7159515000000001  0.5628074599999999   0.7840485000000000  0.9432301400000001  0.4371925400000000   0.4432301400000000  0.2840485000000000  0.5628074599999999   0.0567698600000000  0.2159515000000000  0.9371925400000000   0.7840485000000000  0.0567698600000000  0.0628074600000000   0.7159515000000001  0.4432301400000000  0.4371925400000000   0.9432301400000001  0.2159515000000000  0.5628074599999999   0.2159515000000000  0.0567698600000000  0.4371925400000000   0.0567698600000000  0.7840485000000000  0.5628074599999999   0.4432301400000000  0.7159515000000001  0.9371925400000000   0.2840485000000000  0.4432301400000000  0.0628074600000000   0.2159515000000000  0.9432301400000001  0.0628074600000000   0.9432301400000001  0.7840485000000000  0.9371925400000000   0.8674497500000000  0.3674497500000000  0.5000000000000000   0.8233479100000000  0.9185600800000000  0.9416829300000000   0.5814399200000000  0.3233479100000000  0.4416829300000000   0.6325502500000000  0.8674497500000000  0.5000000000000000   0.5000000000000000  0.2618253300000000  0.7500000000000000   0.4185600800000000  0.6766520899999999  0.4416829300000000   0.5000000000000000  0.7381746700000000  0.7500000000000000   0.1766520900000000  0.9185600800000000  0.5583170700000000   0.1325502500000000  0.3674497500000000  0.0000000000000000   0.1766520900000000  0.0814399200000000  0.9416829300000000   0.3233479100000000  0.5814399200000000  0.9416829300000000   0.6766520899999999  0.4185600800000000  0.9416829300000000   0.3674497500000000  0.8674497500000000  0.0000000000000000   0.6766520899999999  0.5814399200000000  0.5583170700000000   0.5814399200000000  0.6766520899999999  0.0583170700000000   0.3233479100000000  0.4185600800000000  0.5583170700000000   0.7381746700000000  0.5000000000000000  0.2500000000000000   0.1325502500000000  0.6325502500000000  0.5000000000000000   0.4185600800000000  0.3233479100000000  0.0583170700000000   0.8233479100000000  0.0814399200000000  0.5583170700000000   0.9185600800000000  0.8233479100000000  0.4416829300000000   0.2381746700000000  0.0000000000000000  0.2500000000000000   0.0814399200000000  0.1766520900000000  0.4416829300000000   0.7618253300000000  0.0000000000000000  0.2500000000000000   0.2618253300000000  0.5000000000000000  0.2500000000000000   0.9185600800000000  0.1766520900000000  0.0583170700000000   0.0000000000000000  0.2381746700000000  0.7500000000000000   0.0814399200000000  0.8233479100000000  0.0583170700000000   0.0000000000000000  0.7618253300000000  0.7500000000000000   0.6325502500000000  0.1325502500000000  0.0000000000000000   0.8674497500000000  0.6325502500000000  0.0000000000000000   0.3674497500000000  0.1325502500000000  0.5000000000000000vasp-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     2     2 0.000 0.000 0.000