# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfe619be-d6f0-4ed9-a934-a790fb97c95b/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 / I-42m (121) / materials id 557930](https://mdr.nims.go.jp/datasets/afd09c62-92ec-4cad-86cd-c5738c519d07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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     9.2065993000000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2065993000000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2500486100000003 Si O  16  32Direct   0.0634011700000000  0.7044265199999999  0.6819201900000000   0.9365988300000000  0.2955734800000000  0.6819201900000000   0.7044265199999999  0.0634011700000000  0.6819201900000000   0.2044265200000000  0.4365988300000000  0.8180798100000000   0.7955734800000001  0.5634011700000000  0.8180798100000000   0.2955734800000000  0.9365988300000000  0.6819201900000000   0.4365988300000000  0.2044265200000000  0.8180798100000000   0.5634011700000000  0.7955734800000001  0.8180798100000000   0.5634011700000000  0.2044265200000000  0.1819201900000000   0.4365988300000000  0.7955734800000001  0.1819201900000000   0.2044265200000000  0.5634011700000000  0.1819201900000000   0.7044265199999999  0.9365988300000000  0.3180798100000000   0.2955734800000000  0.0634011700000000  0.3180798100000000   0.7955734800000001  0.4365988300000000  0.1819201900000000   0.9365988300000000  0.7044265199999999  0.3180798100000000   0.0634011700000000  0.2955734800000000  0.3180798100000000   0.7176762000000000  0.0000000000000000  0.5000000000000000   0.8536444200000000  0.1463555800000000  0.7300781900000000   0.1771555300000000  0.5686560500000000  0.6906765400000000   0.2823238000000000  0.0000000000000000  0.5000000000000000   0.1463555800000000  0.8536444200000000  0.7300781900000000   0.0686560500000000  0.3228444700000000  0.8093234600000000   0.3228444700000000  0.0686560500000000  0.8093234600000000   0.1463555800000000  0.1463555800000000  0.2699218100000000   0.8228444699999999  0.4313439500000000  0.6906765400000000   0.0000000000000000  0.2823238000000000  0.5000000000000000   0.5686560500000000  0.1771555300000000  0.6906765400000000   0.6771555300000001  0.9313439500000000  0.8093234600000000   0.0000000000000000  0.7176762000000000  0.5000000000000000   0.9313439500000000  0.6771555300000001  0.8093234600000000   0.3536444200000000  0.3536444200000000  0.7699218100000000   0.4313439500000000  0.8228444699999999  0.6906765400000000   0.2176762000000000  0.5000000000000000  0.0000000000000000   0.3536444200000000  0.6463555800000000  0.2300781900000000   0.6771555300000001  0.0686560500000000  0.1906765400000000   0.7823238000000000  0.5000000000000000  0.0000000000000000   0.6463555800000000  0.3536444200000000  0.2300781900000000   0.5686560500000000  0.8228444699999999  0.3093234600000000   0.8228444699999999  0.5686560500000000  0.3093234600000000   0.6463555800000000  0.6463555800000000  0.7699218100000000   0.3228444700000000  0.9313439500000000  0.1906765400000000   0.5000000000000000  0.7823238000000000  0.0000000000000000   0.0686560500000000  0.6771555300000001  0.1906765400000000   0.1771555300000000  0.4313439500000000  0.3093234600000000   0.5000000000000000  0.2176762000000000  0.0000000000000000   0.4313439500000000  0.1771555300000000  0.3093234600000000   0.8536444200000000  0.8536444200000000  0.2699218100000000   0.9313439500000000  0.3228444700000000  0.1906765400000000vasp-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