# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb4844aa-553b-432b-b5b2-bf3cc701eda1/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 / C2/c (15) / materials id 12787](https://mdr.nims.go.jp/datasets/f9e0e846-d686-406b-be17-d72cd7d6b3b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 O Si   1.0    13.9021809699999999    0.0000000000000000    0.0195688600000000     0.0000000000000000    4.9293769999999997    0.0000000000000000    -5.5316758600000000    0.0000000000000000    6.8442211999999998 O Si  24  12Direct   0.9343916900000000  0.2200086700000000  0.8105049300000000   0.0656083100000000  0.2200086700000000  0.6894950700000000   0.0656083100000000  0.7799913300000000  0.1894950700000000   0.9343916900000000  0.7799913300000000  0.3105049300000000   0.1040743000000000  0.8367821799999999  0.9319055700000000   0.8959257000000000  0.8367821799999999  0.5680944299999999   0.7870560000000000  0.5581157000000000  0.8096392100000001   0.7129440000000000  0.0581157000000000  0.6903607899999999   0.2129440000000000  0.4418843000000000  0.1903607900000000   0.2870560000000000  0.9418843000000000  0.3096392100000000   0.1040743000000000  0.1632178200000000  0.4319055700000000   0.8959257000000000  0.1632178200000000  0.0680944300000000   0.4343916900000000  0.7200086700000000  0.8105049300000000   0.5656083100000000  0.7200086700000000  0.6894950700000000   0.5656083100000000  0.2799913300000000  0.1894950700000000   0.4343916900000000  0.2799913300000000  0.3105049300000000   0.6040743000000000  0.3367821800000000  0.9319055700000000   0.3959257000000000  0.3367821800000000  0.5680944299999999   0.2870560000000000  0.0581157000000000  0.8096392100000001   0.2129440000000000  0.5581157000000000  0.6903607899999999   0.7129440000000000  0.9418843000000000  0.1903607900000000   0.7870560000000000  0.4418843000000000  0.3096392100000000   0.6040743000000000  0.6632178200000001  0.4319055700000000   0.3959257000000000  0.6632178200000001  0.0680944300000000   0.1667933200000000  0.7541271600000000  0.1547890700000000   0.3332066800000000  0.2541271600000000  0.3452109300000000   0.8332066800000000  0.2458728400000000  0.8452109300000000   0.6667933200000000  0.7458728400000000  0.6547890700000000   0.0000000000000000  0.0278783900000000  0.7500000000000000   0.0000000000000000  0.9721216100000000  0.2500000000000000   0.6667933200000000  0.2541271600000000  0.1547890700000000   0.8332066800000000  0.7541271600000000  0.3452109300000000   0.3332066800000000  0.7458728400000000  0.8452109300000000   0.1667933200000000  0.2458728400000000  0.6547890700000000   0.5000000000000000  0.5278783899999999  0.7500000000000000   0.5000000000000000  0.4721216100000000  0.2500000000000000vasp-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     4     3 0.000 0.000 0.000