# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65b96b97-697a-4f1b-a0bc-9935bf220dc1/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 / P6_522 (179) / materials id 554243](https://mdr.nims.go.jp/datasets/d4cfc2bc-895d-4754-b6ae-551843fd252d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 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/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 Si O   1.0     7.3325104999999997    0.0000000000000000    0.0000000000000000    -3.6662552499999999    6.3501403700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0469659699999996 Si O   6  12Direct   0.7668587800000000  0.5337175700000000  0.2500000000000000   0.2331412200000000  0.4662824300000000  0.7500000000000000   0.7668587800000000  0.2331412200000000  0.5833333300000000   0.5337175700000000  0.7668587800000000  0.4166666700000000   0.2331412200000000  0.7668587800000000  0.0833333300000000   0.4662824300000000  0.2331412200000000  0.9166666700000000   0.2248760100000000  0.6124380000000000  0.9166666700000000   0.3166309300000000  0.0000000000000000  0.0000000000000000   0.3875620000000000  0.7751239900000000  0.2500000000000000   0.0000000000000000  0.6833690700000000  0.1666666700000000   0.0000000000000000  0.3166309300000000  0.6666666700000000   0.3875620000000000  0.6124380000000000  0.5833333300000000   0.6124380000000000  0.2248760100000000  0.7500000000000000   0.3166309300000000  0.3166309300000000  0.8333333300000000   0.6833690700000000  0.0000000000000000  0.5000000000000000   0.6124380000000000  0.3875620000000000  0.0833333300000000   0.7751239900000000  0.3875620000000000  0.4166666700000000   0.6833690700000000  0.6833690700000000  0.3333333300000000vasp-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     3     3     3 0.000 0.000 0.000