# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0258fca5-87c6-487c-aa41-e80e3f329e30/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 / Ia-3 (206) / materials id 555740](https://mdr.nims.go.jp/datasets/d9320a6d-455f-4910-a29d-7df7e658f0fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/POSCAR-unitcell Si O   1.0     8.5043494200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5043494200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5043494200000005 Si O  16  32Direct   0.3914899100000000  0.6085100900000000  0.1085100900000000   0.3914899100000000  0.1085100900000000  0.8914899100000000   0.6085100900000000  0.3914899100000000  0.8914899100000000   0.6085100900000000  0.8914899100000000  0.1085100900000000   0.3914899100000000  0.3914899100000000  0.3914899100000000   0.3914899100000000  0.8914899100000000  0.6085100900000000   0.6085100900000000  0.6085100900000000  0.6085100900000000   0.1085100900000000  0.6085100900000000  0.8914899100000000   0.8914899100000000  0.1085100900000000  0.6085100900000000   0.8914899100000000  0.6085100900000000  0.3914899100000000   0.1085100900000000  0.8914899100000000  0.3914899100000000   0.1085100900000000  0.3914899100000000  0.6085100900000000   0.8914899100000000  0.8914899100000000  0.8914899100000000   0.8914899100000000  0.3914899100000000  0.1085100900000000   0.1085100900000000  0.1085100900000000  0.1085100900000000   0.6085100900000000  0.1085100900000000  0.3914899100000000   0.5000000000000000  0.7500000000000000  0.1793152500000000   0.2500000000000000  0.3206847500000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.3206847500000000   0.7500000000000000  0.3206847500000000  0.0000000000000000   0.3206847500000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.6793152499999999  0.0000000000000000   0.6793152499999999  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.8206847500000000   0.5000000000000000  0.7500000000000000  0.6793152499999999   0.6793152499999999  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.6793152499999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3206847500000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.6793152499999999   0.7500000000000000  0.8206847500000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.8206847500000000   0.2500000000000000  0.8206847500000000  0.5000000000000000   0.8206847500000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.1793152500000000  0.5000000000000000   0.1793152500000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.3206847500000000   0.0000000000000000  0.2500000000000000  0.1793152500000000   0.1793152500000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.1793152500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8206847500000000  0.0000000000000000  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     2     2     2 0.000 0.000 0.000