# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4cd158a-601d-4cd2-8e9e-5aeb48120b80/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 / Cmcm (63) / materials id 600039](https://mdr.nims.go.jp/datasets/fdf3e725-e45c-4806-8f8f-fa6d37770cd6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</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    15.9363895499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5786274999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5988394499999998 Si O  24  48Direct   0.3274256300000000  0.8412682300000001  0.4371561100000000   0.3274256300000000  0.1587317700000000  0.5628438900000000   0.1725743700000000  0.3412682300000000  0.0628438900000000   0.1725743700000000  0.6587317699999999  0.9371561100000000   0.1725743700000000  0.6587317699999999  0.5628438900000000   0.1725743700000000  0.3412682300000000  0.4371561100000000   0.3274256300000000  0.1587317700000000  0.9371561100000000   0.3274256300000000  0.8412682300000001  0.0628438900000000   0.0000000000000000  0.6585923900000000  0.4373005700000000   0.0000000000000000  0.3414076100000000  0.5626994300000000   0.0000000000000000  0.6585923900000000  0.0626994300000000   0.0000000000000000  0.3414076100000000  0.9373005700000000   0.8274256300000000  0.3412682300000000  0.4371561100000000   0.8274256300000000  0.6587317699999999  0.5628438900000000   0.6725743700000000  0.8412682300000001  0.0628438900000000   0.6725743700000000  0.1587317700000000  0.9371561100000000   0.6725743700000000  0.1587317700000000  0.5628438900000000   0.6725743700000000  0.8412682300000001  0.4371561100000000   0.8274256300000000  0.6587317699999999  0.9371561100000000   0.8274256300000000  0.3412682300000000  0.0628438900000000   0.5000000000000000  0.1585923900000000  0.4373005700000000   0.5000000000000000  0.8414076100000000  0.5626994300000000   0.5000000000000000  0.1585923900000000  0.0626994300000000   0.5000000000000000  0.8414076100000000  0.9373005700000000   0.4144977200000000  0.7692346400000000  0.4982441100000000   0.4144977200000000  0.2307653600000000  0.5017558900000000   0.0855022800000000  0.2692346400000000  0.0017558900000000   0.0855022800000000  0.7307653599999999  0.9982441100000000   0.0855022800000000  0.7307653599999999  0.5017558900000000   0.0855022800000000  0.2692346400000000  0.4982441100000000   0.4144977200000000  0.2307653600000000  0.9982441100000000   0.4144977200000000  0.7692346400000000  0.0017558900000000   0.3181761600000000  0.0000000000000000  0.5000000000000000   0.1818238400000000  0.5000000000000000  0.0000000000000000   0.1818238400000000  0.5000000000000000  0.5000000000000000   0.3181761600000000  0.0000000000000000  0.0000000000000000   0.3270566700000000  0.8429536600000000  0.2500000000000000   0.3270566700000000  0.1570463400000000  0.7500000000000000   0.1729433300000000  0.3429536600000000  0.2500000000000000   0.1729433300000000  0.6570463400000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.6623219600000000  0.2500000000000000   0.0000000000000000  0.3376780400000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.9144977200000000  0.2692346400000000  0.4982441100000000   0.9144977200000000  0.7307653599999999  0.5017558900000000   0.5855022800000000  0.7692346400000000  0.0017558900000000   0.5855022800000000  0.2307653600000000  0.9982441100000000   0.5855022800000000  0.2307653600000000  0.5017558900000000   0.5855022800000000  0.7692346400000000  0.4982441100000000   0.9144977200000000  0.7307653599999999  0.9982441100000000   0.9144977200000000  0.2692346400000000  0.0017558900000000   0.8181761600000000  0.5000000000000000  0.5000000000000000   0.6818238400000001  0.0000000000000000  0.0000000000000000   0.6818238400000001  0.0000000000000000  0.5000000000000000   0.8181761600000000  0.5000000000000000  0.0000000000000000   0.8270566699999999  0.3429536600000000  0.2500000000000000   0.8270566699999999  0.6570463400000000  0.7500000000000000   0.6729433300000001  0.8429536600000000  0.2500000000000000   0.6729433300000001  0.1570463400000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.1623219600000000  0.2500000000000000   0.5000000000000000  0.8376780400000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  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     2     2 0.000 0.000 0.000