# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79cbed3c-db7e-4ec9-8b44-80da92cfbe79/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 / P3_121 (152) / materials id 7000](https://mdr.nims.go.jp/datasets/ee371b43-32fd-4451-a705-f02fe8f2fb2d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Si   1.0     4.9598747200000002    0.0000000000000000    0.0000000000000000    -2.4799373600000001    4.2953775099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4535599699999997 O Si   6   3Direct   0.5868851600000000  0.7342253300000000  0.2132803000000000   0.1473401700000000  0.4131148400000000  0.8799469600000001   0.2657746700000000  0.8526598300000000  0.5466136300000000   0.7342253300000000  0.5868851600000000  0.7867197000000000   0.8526598300000000  0.2657746700000000  0.4533863700000000   0.4131148400000000  0.1473401700000000  0.1200530400000000   0.4709083200000000  0.4709083200000000  0.0000000000000000   0.5290916800000001  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.5290916800000001  0.6666666700000000vasp-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     5     5     4 0.000 0.000 0.000