# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b97293c2-4302-4dd5-a5a7-6537c40967a8/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_1/amd (141) / materials id 600016](https://mdr.nims.go.jp/datasets/95c57c0d-e038-42d2-92cd-3b0f6312a160)

## 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     9.7668051400000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7668051400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2214587199999993 Si O  16  32Direct   0.1604869000000000  0.1604869000000000  0.0000000000000000   0.1604869000000000  0.3395131000000000  0.2500000000000000   0.8395131000000000  0.6604869000000000  0.2500000000000000   0.3395131000000000  0.3395131000000000  0.5000000000000000   0.3395131000000000  0.8395131000000000  0.7500000000000000   0.3395131000000000  0.6604869000000000  0.5000000000000000   0.6604869000000000  0.3395131000000000  0.5000000000000000   0.1604869000000000  0.6604869000000000  0.2500000000000000   0.6604869000000000  0.6604869000000000  0.5000000000000000   0.6604869000000000  0.8395131000000000  0.7500000000000000   0.3395131000000000  0.1604869000000000  0.7500000000000000   0.8395131000000000  0.8395131000000000  0.0000000000000000   0.8395131000000000  0.3395131000000000  0.2500000000000000   0.8395131000000000  0.1604869000000000  0.0000000000000000   0.1604869000000000  0.8395131000000000  0.0000000000000000   0.6604869000000000  0.1604869000000000  0.7500000000000000   0.5000000000000000  0.6870732399999999  0.4680115600000000   0.1870732400000000  0.5000000000000000  0.2180115600000000   0.3129267600000000  0.0000000000000000  0.7180115600000000   0.0000000000000000  0.3129267600000000  0.2819884400000000   0.5000000000000000  0.1870732400000000  0.7819884400000000   0.0000000000000000  0.8129267600000000  0.9680115600000000   0.3129267600000000  0.5000000000000000  0.5319884400000000   0.1870732400000000  0.0000000000000000  0.0319884400000000   0.2500000000000000  0.2079486400000000  0.8750000000000000   0.2079486400000000  0.2500000000000000  0.1250000000000000   0.7920513600000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.2920513600000000  0.3750000000000000   0.7500000000000000  0.2920513600000000  0.3750000000000000   0.2920513600000000  0.7500000000000000  0.6250000000000000   0.2079486400000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.7079486400000000  0.3750000000000000   0.0000000000000000  0.1870732400000000  0.9680115600000000   0.6870732399999999  0.0000000000000000  0.7180115600000000   0.8129267600000000  0.5000000000000000  0.2180115600000000   0.5000000000000000  0.8129267600000000  0.7819884400000000   0.0000000000000000  0.6870732399999999  0.2819884400000000   0.5000000000000000  0.3129267600000000  0.4680115600000000   0.8129267600000000  0.0000000000000000  0.0319884400000000   0.6870732399999999  0.5000000000000000  0.5319884400000000   0.7500000000000000  0.7079486400000000  0.3750000000000000   0.7079486400000000  0.7500000000000000  0.6250000000000000   0.2920513600000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.7920513600000000  0.8750000000000000   0.2500000000000000  0.7920513600000000  0.8750000000000000   0.7920513600000000  0.2500000000000000  0.1250000000000000   0.7079486400000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.2079486400000000  0.8750000000000000vasp-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