# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4fab0a0-0542-4d7f-9cfe-a396a681ed7c/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 / I4/mmm (139) / materials id 600003](https://mdr.nims.go.jp/datasets/910730eb-3f1e-4040-8e25-8c7007d755c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</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    13.1138328499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1138328499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2699636500000002 Si O  16  32Direct   0.7892763200000000  0.6188601899999999  0.0000000000000000   0.1188601900000000  0.7107236800000001  0.5000000000000000   0.8811398100000000  0.2892763200000000  0.5000000000000000   0.2107236800000000  0.6188601899999999  0.0000000000000000   0.7892763200000000  0.3811398100000000  0.0000000000000000   0.2107236800000000  0.3811398100000000  0.0000000000000000   0.1188601900000000  0.2892763200000000  0.5000000000000000   0.8811398100000000  0.7107236800000001  0.5000000000000000   0.2892763200000000  0.1188601900000000  0.5000000000000000   0.6188601899999999  0.2107236800000000  0.0000000000000000   0.3811398100000000  0.7892763200000000  0.0000000000000000   0.7107236800000001  0.1188601900000000  0.5000000000000000   0.2892763200000000  0.8811398100000000  0.5000000000000000   0.7107236800000001  0.8811398100000000  0.5000000000000000   0.6188601899999999  0.7892763200000000  0.0000000000000000   0.3811398100000000  0.2107236800000000  0.0000000000000000   0.8565446400000000  0.6434553599999999  0.2500000000000000   0.1434553600000000  0.6434553599999999  0.7500000000000000   0.8565446400000000  0.3565446400000000  0.7500000000000000   0.1434553600000000  0.3565446400000000  0.2500000000000000   0.1434553600000000  0.3565446400000000  0.7500000000000000   0.8565446400000000  0.3565446400000000  0.2500000000000000   0.1434553600000000  0.6434553599999999  0.2500000000000000   0.8565446400000000  0.6434553599999999  0.7500000000000000   0.7574046500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7425953500000000  0.5000000000000000   0.0000000000000000  0.2574046500000000  0.5000000000000000   0.2425953500000000  0.5000000000000000  0.0000000000000000   0.6852583100000000  0.6852583100000000  0.0000000000000000   0.1852583100000000  0.8147416900000000  0.5000000000000000   0.3147416900000000  0.6852583100000000  0.0000000000000000   0.8147416900000000  0.8147416900000000  0.5000000000000000   0.3565446400000000  0.1434553600000000  0.7500000000000000   0.6434553599999999  0.1434553600000000  0.2500000000000000   0.3565446400000000  0.8565446400000000  0.2500000000000000   0.6434553599999999  0.8565446400000000  0.7500000000000000   0.6434553599999999  0.8565446400000000  0.2500000000000000   0.3565446400000000  0.8565446400000000  0.7500000000000000   0.6434553599999999  0.1434553600000000  0.7500000000000000   0.3565446400000000  0.1434553600000000  0.2500000000000000   0.2574046500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2425953500000000  0.0000000000000000   0.5000000000000000  0.7574046500000000  0.0000000000000000   0.7425953500000000  0.0000000000000000  0.5000000000000000   0.1852583100000000  0.1852583100000000  0.5000000000000000   0.6852583100000000  0.3147416900000000  0.0000000000000000   0.8147416900000000  0.1852583100000000  0.5000000000000000   0.3147416900000000  0.3147416900000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000