# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c76e1964-7e56-419e-bc6f-af4be74e6d61/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/mcm (140) / materials id 554543](https://mdr.nims.go.jp/datasets/f754d465-ea42-4586-afb7-fd1569d3084a)

## 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    10.1658172800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1658172800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5879132100000000 Si O  16  32Direct   0.3552618000000000  0.1447382000000000  0.6874787900000000   0.1447382000000000  0.6447381999999999  0.6874787900000000   0.3552618000000000  0.1447382000000000  0.3125212100000000   0.3552618000000000  0.8552618000000000  0.8125212100000000   0.1447382000000000  0.3552618000000000  0.8125212100000000   0.1447382000000000  0.3552618000000000  0.1874787900000000   0.3552618000000000  0.8552618000000000  0.1874787900000000   0.1447382000000000  0.6447381999999999  0.3125212100000000   0.8552618000000000  0.6447381999999999  0.1874787900000000   0.6447381999999999  0.1447382000000000  0.1874787900000000   0.8552618000000000  0.6447381999999999  0.8125212100000000   0.8552618000000000  0.3552618000000000  0.3125212100000000   0.6447381999999999  0.8552618000000000  0.3125212100000000   0.6447381999999999  0.8552618000000000  0.6874787900000000   0.8552618000000000  0.3552618000000000  0.6874787900000000   0.6447381999999999  0.1447382000000000  0.8125212100000000   0.5000000000000000  0.8145085200000000  0.2500000000000000   0.5000000000000000  0.8145085200000000  0.7500000000000000   0.3557244000000000  0.8557243999999999  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.6854914800000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.1442756000000000  0.6442756000000001  0.5000000000000000   0.1854914800000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.8145085200000000  0.5000000000000000  0.2500000000000000   0.6854914800000000  0.0000000000000000  0.7500000000000000   0.6442756000000001  0.8557243999999999  0.5000000000000000   0.0000000000000000  0.6854914800000000  0.2500000000000000   0.3145085200000000  0.0000000000000000  0.2500000000000000   0.8557243999999999  0.6442756000000001  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.3145085200000000  0.7500000000000000   0.0000000000000000  0.3145085200000000  0.2500000000000000   0.8557243999999999  0.3557244000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.1854914800000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.6442756000000001  0.1442756000000000  0.0000000000000000   0.6854914800000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.3145085200000000  0.0000000000000000  0.7500000000000000   0.1854914800000000  0.5000000000000000  0.2500000000000000   0.1442756000000000  0.3557244000000000  0.0000000000000000   0.5000000000000000  0.1854914800000000  0.7500000000000000   0.8145085200000000  0.5000000000000000  0.7500000000000000   0.3557244000000000  0.1442756000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  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