# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2012c806-0436-4b05-8ffe-ddb6044450f7/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 / I4_1/amd (141) / materials id 639705](https://mdr.nims.go.jp/datasets/1562f80f-4842-4472-a06c-1819c27d320a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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    13.8627784100000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8627784100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4639139800000001 Si O  20  40Direct   0.8654746200000000  0.0000000000000000  0.8800598200000000   0.5000000000000000  0.1345253800000000  0.6300598200000000   0.5000000000000000  0.8654746200000000  0.6300598200000000   0.6345253800000000  0.0000000000000000  0.8699401800000000   0.3654746200000000  0.0000000000000000  0.8699401800000000   0.1345253800000000  0.0000000000000000  0.8800598200000000   0.0000000000000000  0.8654746200000000  0.1199401800000000   0.0000000000000000  0.1345253800000000  0.1199401800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.3654746200000000  0.5000000000000000  0.3800598200000000   0.0000000000000000  0.6345253800000000  0.1300598200000000   0.0000000000000000  0.3654746200000000  0.1300598200000000   0.1345253800000000  0.5000000000000000  0.3699401800000000   0.8654746200000000  0.5000000000000000  0.3699401800000000   0.6345253800000000  0.5000000000000000  0.3800598200000000   0.5000000000000000  0.3654746200000000  0.6199401800000000   0.5000000000000000  0.6345253800000000  0.6199401800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.3750000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.0000000000000000  0.8750000000000000   0.9039593299999999  0.0960406700000000  0.0000000000000000   0.5960406700000001  0.0960406700000000  0.7500000000000000   0.4039593300000000  0.9039593299999999  0.7500000000000000   0.0960406700000000  0.9039593299999999  0.0000000000000000   0.5960406700000001  0.9039593299999999  0.7500000000000000   0.9039593299999999  0.9039593299999999  0.0000000000000000   0.0960406700000000  0.0960406700000000  0.0000000000000000   0.4039593300000000  0.0960406700000000  0.7500000000000000   0.9039409200000000  0.0000000000000000  0.6430627099999999   0.5000000000000000  0.0960590800000000  0.3930627100000000   0.5000000000000000  0.9039409200000000  0.3930627100000000   0.5960590800000001  0.0000000000000000  0.1069372900000000   0.4039409200000000  0.0000000000000000  0.1069372900000000   0.0960590800000000  0.0000000000000000  0.6430627099999999   0.0000000000000000  0.9039409200000000  0.3569372900000000   0.0000000000000000  0.0960590800000000  0.3569372900000000   0.7500000000000000  0.0000000000000000  0.8750000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.5000000000000000  0.3750000000000000   0.4039593300000000  0.5960406700000001  0.5000000000000000   0.0960406700000000  0.5960406700000001  0.2500000000000000   0.9039593299999999  0.4039593300000000  0.2500000000000000   0.5960406700000001  0.4039593300000000  0.5000000000000000   0.0960406700000000  0.4039593300000000  0.2500000000000000   0.4039593300000000  0.4039593300000000  0.5000000000000000   0.5960406700000001  0.5960406700000001  0.5000000000000000   0.9039593299999999  0.5960406700000001  0.2500000000000000   0.4039409200000000  0.5000000000000000  0.1430627100000000   0.0000000000000000  0.5960590800000001  0.8930627100000000   0.0000000000000000  0.4039409200000000  0.8930627100000000   0.0960590800000000  0.5000000000000000  0.6069372900000001   0.9039409200000000  0.5000000000000000  0.6069372900000001   0.5960590800000001  0.5000000000000000  0.1430627100000000   0.5000000000000000  0.4039409200000000  0.8569372900000000   0.5000000000000000  0.5960590800000001  0.8569372900000000vasp-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     1     3 0.000 0.000 0.000