# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9733c8a4-2a71-4726-a01a-fe67ff8c70da/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 / P4/mcc (124) / materials id 600006](https://mdr.nims.go.jp/datasets/04949fc1-e250-4ec0-9f79-da98dcd48f75)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  40</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     8.5254001299999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5254001299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0447516900000000 Si O  20  40Direct   0.2491729200000000  0.4269762100000000  0.1083018100000000   0.5730237899999999  0.2491729200000000  0.1083018100000000   0.4269762100000000  0.7508270800000000  0.1083018100000000   0.2491729200000000  0.5730237899999999  0.3916981900000000   0.7508270800000000  0.4269762100000000  0.3916981900000000   0.7508270800000000  0.5730237899999999  0.1083018100000000   0.4269762100000000  0.2491729200000000  0.3916981900000000   0.5730237899999999  0.7508270800000000  0.3916981900000000   0.7508270800000000  0.5730237899999999  0.8916981900000001   0.4269762100000000  0.7508270800000000  0.8916981900000001   0.5730237899999999  0.2491729200000000  0.8916981900000001   0.7508270800000000  0.4269762100000000  0.6083018099999999   0.2491729200000000  0.5730237899999999  0.6083018099999999   0.2491729200000000  0.4269762100000000  0.8916981900000001   0.5730237899999999  0.7508270800000000  0.6083018099999999   0.4269762100000000  0.2491729200000000  0.6083018099999999   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1087272100000000  0.6111813400000000  0.3174880500000000   0.3888186600000000  0.1087272100000000  0.3174880500000000   0.6111813400000000  0.8912727900000000  0.3174880500000000   0.1087272100000000  0.3888186600000000  0.1825119500000000   0.8912727900000000  0.6111813400000000  0.1825119500000000   0.8912727900000000  0.3888186600000000  0.3174880500000000   0.6111813400000000  0.1087272100000000  0.1825119500000000   0.3888186600000000  0.8912727900000000  0.1825119500000000   0.8912727900000000  0.3888186600000000  0.6825119500000000   0.6111813400000000  0.8912727900000000  0.6825119500000000   0.3888186600000000  0.1087272100000000  0.6825119500000000   0.8912727900000000  0.6111813400000000  0.8174880500000000   0.1087272100000000  0.3888186600000000  0.8174880500000000   0.1087272100000000  0.6111813400000000  0.6825119500000000   0.3888186600000000  0.8912727900000000  0.8174880500000000   0.6111813400000000  0.1087272100000000  0.8174880500000000   0.1850552100000000  0.4071448700000000  0.0000000000000000   0.5928551300000000  0.1850552100000000  0.0000000000000000   0.4071448700000000  0.8149447900000000  0.0000000000000000   0.1850552100000000  0.5928551300000000  0.5000000000000000   0.8149447900000000  0.4071448700000000  0.5000000000000000   0.8149447900000000  0.5928551300000000  0.0000000000000000   0.4071448700000000  0.1850552100000000  0.5000000000000000   0.5928551300000000  0.8149447900000000  0.5000000000000000   0.3936741100000000  0.3071595200000000  0.1261317900000000   0.6928404800000000  0.3936741100000000  0.1261317900000000   0.3071595200000000  0.6063258899999999  0.1261317900000000   0.3936741100000000  0.6928404800000000  0.3738682100000000   0.6063258899999999  0.3071595200000000  0.3738682100000000   0.6063258899999999  0.6928404800000000  0.1261317900000000   0.3071595200000000  0.3936741100000000  0.3738682100000000   0.6928404800000000  0.6063258899999999  0.3738682100000000   0.6063258899999999  0.6928404800000000  0.8738682100000000   0.3071595200000000  0.6063258899999999  0.8738682100000000   0.6928404800000000  0.3936741100000000  0.8738682100000000   0.6063258899999999  0.3071595200000000  0.6261317900000001   0.3936741100000000  0.6928404800000000  0.6261317900000001   0.3936741100000000  0.3071595200000000  0.8738682100000000   0.6928404800000000  0.6063258899999999  0.6261317900000001   0.3071595200000000  0.3936741100000000  0.6261317900000001vasp-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     1 0.000 0.000 0.000