# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2f52988-a876-488d-8848-1e4af404e3b4/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 / Pm-3m (221) / materials id 639478](https://mdr.nims.go.jp/datasets/534cfff6-f00b-4907-8c65-1ee63e61c662)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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    11.9642118100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9642118100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9642118100000001 Si O  24  48Direct   0.0000000000000000  0.1834335000000000  0.3691750900000000   0.0000000000000000  0.6308249100000001  0.1834335000000000   0.0000000000000000  0.3691750900000000  0.8165665000000000   0.3691750900000000  0.1834335000000000  0.0000000000000000   0.6308249100000001  0.1834335000000000  0.0000000000000000   0.8165665000000000  0.0000000000000000  0.3691750900000000   0.1834335000000000  0.0000000000000000  0.3691750900000000   0.3691750900000000  0.0000000000000000  0.1834335000000000   0.1834335000000000  0.3691750900000000  0.0000000000000000   0.8165665000000000  0.6308249100000001  0.0000000000000000   0.3691750900000000  0.0000000000000000  0.8165665000000000   0.8165665000000000  0.3691750900000000  0.0000000000000000   0.6308249100000001  0.0000000000000000  0.1834335000000000   0.6308249100000001  0.0000000000000000  0.8165665000000000   0.1834335000000000  0.6308249100000001  0.0000000000000000   0.0000000000000000  0.8165665000000000  0.6308249100000001   0.0000000000000000  0.1834335000000000  0.6308249100000001   0.0000000000000000  0.8165665000000000  0.3691750900000000   0.1834335000000000  0.0000000000000000  0.6308249100000001   0.8165665000000000  0.0000000000000000  0.6308249100000001   0.3691750900000000  0.8165665000000000  0.0000000000000000   0.6308249100000001  0.8165665000000000  0.0000000000000000   0.0000000000000000  0.3691750900000000  0.1834335000000000   0.0000000000000000  0.6308249100000001  0.8165665000000000   0.0000000000000000  0.2181039900000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2181039900000000   0.0000000000000000  0.5000000000000000  0.7818960100000000   0.5000000000000000  0.2181039900000000  0.0000000000000000   0.7818960100000000  0.0000000000000000  0.5000000000000000   0.2181039900000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2181039900000000   0.2181039900000000  0.5000000000000000  0.0000000000000000   0.7818960100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7818960100000000   0.0000000000000000  0.7818960100000000  0.5000000000000000   0.5000000000000000  0.7818960100000000  0.0000000000000000   0.1110786500000000  0.1110786500000000  0.3400485700000000   0.1110786500000000  0.6599514300000000  0.1110786500000000   0.1110786500000000  0.3400485700000000  0.8889213499999999   0.3400485700000000  0.1110786500000000  0.8889213499999999   0.6599514300000000  0.1110786500000000  0.1110786500000000   0.8889213499999999  0.1110786500000000  0.3400485700000000   0.1110786500000000  0.8889213499999999  0.3400485700000000   0.3400485700000000  0.1110786500000000  0.1110786500000000   0.1110786500000000  0.3400485700000000  0.1110786500000000   0.8889213499999999  0.6599514300000000  0.1110786500000000   0.3400485700000000  0.8889213499999999  0.8889213499999999   0.8889213499999999  0.3400485700000000  0.8889213499999999   0.6599514300000000  0.8889213499999999  0.1110786500000000   0.6599514300000000  0.1110786500000000  0.8889213499999999   0.1110786500000000  0.6599514300000000  0.8889213499999999   0.1110786500000000  0.8889213499999999  0.6599514300000000   0.8889213499999999  0.1110786500000000  0.6599514300000000   0.8889213499999999  0.8889213499999999  0.3400485700000000   0.1110786500000000  0.1110786500000000  0.6599514300000000   0.8889213499999999  0.8889213499999999  0.6599514300000000   0.3400485700000000  0.8889213499999999  0.1110786500000000   0.6599514300000000  0.8889213499999999  0.8889213499999999   0.8889213499999999  0.3400485700000000  0.1110786500000000   0.8889213499999999  0.6599514300000000  0.8889213499999999   0.0000000000000000  0.2963709800000000  0.2963709800000000   0.0000000000000000  0.7036290199999999  0.2963709800000000   0.0000000000000000  0.2963709800000000  0.7036290199999999   0.2963709800000000  0.2963709800000000  0.0000000000000000   0.7036290199999999  0.2963709800000000  0.0000000000000000   0.7036290199999999  0.0000000000000000  0.2963709800000000   0.2963709800000000  0.0000000000000000  0.2963709800000000   0.7036290199999999  0.7036290199999999  0.0000000000000000   0.2963709800000000  0.0000000000000000  0.7036290199999999   0.7036290199999999  0.0000000000000000  0.7036290199999999   0.2963709800000000  0.7036290199999999  0.0000000000000000   0.0000000000000000  0.7036290199999999  0.7036290199999999vasp-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