# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/462d3656-43da-461d-a36c-393dfc567986/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 / Pmma (51) / materials id 639695](https://mdr.nims.go.jp/datasets/cd13c2d4-e606-4b90-9f14-2293207a4cd3)

## 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    14.3825635900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1933993899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0896745899999996 Si O  16  32Direct   0.1408930700000000  0.2159715200000000  0.3416949400000000   0.6408930700000000  0.7840284800000000  0.6583050600000000   0.8591069300000000  0.2159715200000000  0.6583050600000000   0.3591069300000000  0.7840284800000000  0.3416949400000000   0.8591069300000000  0.7840284800000000  0.6583050600000000   0.3591069300000000  0.2159715200000000  0.3416949400000000   0.1408930700000000  0.7840284800000000  0.3416949400000000   0.6408930700000000  0.2159715200000000  0.6583050600000000   0.1428104800000000  0.5000000000000000  0.5970149000000000   0.6428104800000001  0.5000000000000000  0.4029851000000000   0.8571895200000000  0.5000000000000000  0.4029851000000000   0.3571895200000000  0.5000000000000000  0.5970149000000000   0.0207395200000000  0.5000000000000000  0.1731325600000000   0.5207395200000000  0.5000000000000000  0.8268674400000000   0.9792604800000000  0.5000000000000000  0.8268674400000000   0.4792604800000000  0.5000000000000000  0.1731325600000000   0.0795843400000000  0.3144832100000000  0.2144097700000000   0.5795843400000000  0.6855167900000000  0.7855902299999999   0.9204156600000000  0.3144832100000000  0.7855902299999999   0.4204156600000000  0.6855167900000000  0.2144097700000000   0.9204156600000000  0.6855167900000000  0.7855902299999999   0.4204156600000000  0.3144832100000000  0.2144097700000000   0.0795843400000000  0.6855167900000000  0.2144097700000000   0.5795843400000000  0.3144832100000000  0.7855902299999999   0.1113840900000000  0.0000000000000000  0.3540845000000000   0.6113840900000000  0.0000000000000000  0.6459155000000000   0.8886159100000000  0.0000000000000000  0.6459155000000000   0.3886159100000000  0.0000000000000000  0.3540845000000000   0.1216499500000000  0.3149286000000000  0.4996542300000000   0.6216499500000000  0.6850714000000000  0.5003457700000000   0.8783500500000000  0.3149286000000000  0.5003457700000000   0.3783500500000000  0.6850714000000000  0.4996542300000000   0.8783500500000000  0.6850714000000000  0.5003457700000000   0.3783500500000000  0.3149286000000000  0.4996542300000000   0.1216499500000000  0.6850714000000000  0.4996542300000000   0.6216499500000000  0.3149286000000000  0.5003457700000000   0.2500000000000000  0.2352441100000000  0.2981049200000000   0.7500000000000000  0.7647558900000000  0.7018950800000000   0.7500000000000000  0.2352441100000000  0.7018950800000000   0.2500000000000000  0.7647558900000000  0.2981049200000000   0.0775713100000000  0.5000000000000000  0.7404185999999999   0.5775713099999999  0.5000000000000000  0.2595814000000000   0.9224286900000001  0.5000000000000000  0.2595814000000000   0.4224286900000000  0.5000000000000000  0.7404185999999999   0.2500000000000000  0.5000000000000000  0.6516934300000000   0.7500000000000000  0.5000000000000000  0.3483065700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000