# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9cda92b0-9cb8-4325-94a6-727286268dbf/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/mmc (131) / materials id 639480](https://mdr.nims.go.jp/datasets/866abe20-ed7c-4c84-a8c7-b990f6005507)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  36</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     7.2019181000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2019181000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9778594500000004 Si O  18  36Direct   0.2843120600000000  0.5000000000000000  0.0767335200000000   0.5000000000000000  0.2843120600000000  0.5767335200000000   0.5000000000000000  0.7156879400000000  0.5767335200000000   0.2843120600000000  0.5000000000000000  0.9232664800000000   0.7156879400000000  0.5000000000000000  0.9232664800000000   0.7156879400000000  0.5000000000000000  0.0767335200000000   0.5000000000000000  0.2843120600000000  0.4232664800000000   0.5000000000000000  0.7156879400000000  0.4232664800000000   0.0000000000000000  0.7938781900000000  0.1269300300000000   0.2061218100000000  0.0000000000000000  0.6269300300000000   0.7938781900000000  0.0000000000000000  0.6269300300000000   0.0000000000000000  0.2061218100000000  0.8730699700000000   0.0000000000000000  0.7938781900000000  0.8730699700000000   0.0000000000000000  0.2061218100000000  0.1269300300000000   0.7938781900000000  0.0000000000000000  0.3730699700000000   0.2061218100000000  0.0000000000000000  0.3730699700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.2664385900000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2664385900000000  0.5000000000000000   0.5000000000000000  0.7335614100000001  0.5000000000000000   0.7335614100000001  0.5000000000000000  0.0000000000000000   0.1852294300000000  0.6841937300000001  0.1049887000000000   0.3158062700000000  0.1852294300000000  0.6049887000000000   0.6841937300000001  0.8147705700000000  0.6049887000000000   0.1852294300000000  0.3158062700000000  0.8950113000000000   0.8147705700000000  0.6841937300000001  0.8950113000000000   0.8147705700000000  0.3158062700000000  0.1049887000000000   0.6841937300000001  0.1852294300000000  0.3950113000000000   0.3158062700000000  0.8147705700000000  0.3950113000000000   0.8147705700000000  0.3158062700000000  0.8950113000000000   0.6841937300000001  0.8147705700000000  0.3950113000000000   0.3158062700000000  0.1852294300000000  0.3950113000000000   0.8147705700000000  0.6841937300000001  0.1049887000000000   0.1852294300000000  0.3158062700000000  0.1049887000000000   0.1852294300000000  0.6841937300000001  0.8950113000000000   0.3158062700000000  0.8147705700000000  0.6049887000000000   0.6841937300000001  0.1852294300000000  0.6049887000000000   0.5000000000000000  0.5000000000000000  0.0978976000000000   0.5000000000000000  0.5000000000000000  0.5978976000000000   0.5000000000000000  0.5000000000000000  0.9021024000000000   0.5000000000000000  0.5000000000000000  0.4021024000000000   0.0000000000000000  0.0000000000000000  0.0949824200000000   0.0000000000000000  0.0000000000000000  0.5949824200000000   0.0000000000000000  0.0000000000000000  0.9050175800000000   0.0000000000000000  0.0000000000000000  0.4050175800000000   0.0000000000000000  0.8169877100000000  0.2043245300000000   0.1830122900000000  0.0000000000000000  0.7043245300000001   0.8169877100000000  0.0000000000000000  0.7043245300000001   0.0000000000000000  0.1830122900000000  0.7956754699999999   0.0000000000000000  0.8169877100000000  0.7956754699999999   0.0000000000000000  0.1830122900000000  0.2043245300000000   0.8169877100000000  0.0000000000000000  0.2956754700000000   0.1830122900000000  0.0000000000000000  0.2956754700000000vasp-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     1 0.000 0.000 0.000