# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3348bbd-588b-42e6-8967-c98f2b8bb072/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 639511](https://mdr.nims.go.jp/datasets/8eb86bcc-745f-4a46-b026-a6a32780afa1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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    14.0737384900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0737384900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9387210400000008 Si O  32  64Direct   0.7663197900000001  0.6102064800000000  0.3436311500000000   0.1102064800000000  0.7336802099999999  0.8436311500000000   0.8897935200000000  0.2663197900000000  0.8436311500000000   0.2336802100000000  0.6102064800000000  0.6563688500000000   0.7663197900000001  0.3897935200000000  0.6563688500000000   0.2336802100000000  0.3897935200000000  0.3436311500000000   0.1102064800000000  0.2663197900000000  0.1563688500000000   0.8897935200000000  0.7336802099999999  0.1563688500000000   0.2336802100000000  0.3897935200000000  0.6563688500000000   0.8897935200000000  0.2663197900000000  0.1563688500000000   0.1102064800000000  0.7336802099999999  0.1563688500000000   0.7663197900000001  0.3897935200000000  0.3436311500000000 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0.7500000000000000   0.6471896699999999  0.1471896700000000  0.7500000000000000   0.3528103300000000  0.1471896700000000  0.2500000000000000vasp-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     1     1     2 0.000 0.000 0.000