# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4436c16d-12fb-4163-961b-002ee0285108/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 / Immm (71) / materials id 15078](https://mdr.nims.go.jp/datasets/2c34293e-de51-4d66-a1cd-219595e35d32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</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     7.5423107800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2920991199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.0737386300000011 O Si  72  36Direct   0.3235900700000000  0.5000000000000000  0.2973616400000000   0.3235900700000000  0.5000000000000000  0.7026383600000000   0.6764099299999999  0.5000000000000000  0.7026383600000000   0.6764099299999999  0.5000000000000000  0.2973616400000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.2177033800000000  0.3442469000000000   0.0000000000000000  0.7822966200000000  0.6557531000000000   0.0000000000000000  0.2177033800000000  0.6557531000000000   0.0000000000000000  0.7822966200000000  0.3442469000000000   0.6764928800000001  0.7507521000000000  0.3859268000000000   0.6764928800000001  0.2492479000000000  0.6140732000000000   0.3235071200000000  0.7507521000000000  0.6140732000000000   0.3235071200000000  0.2492479000000000  0.6140732000000000   0.3235071200000000  0.7507521000000000  0.3859268000000000   0.6764928800000001  0.2492479000000000  0.3859268000000000   0.6764928800000001  0.7507521000000000  0.6140732000000000   0.5000000000000000  0.2892091000000000  0.5000000000000000   0.5000000000000000  0.7107909000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2497422800000000   0.0000000000000000  0.5000000000000000  0.7502577200000000   0.2501968400000000  0.4089410700000000  0.1789433600000000   0.2501968400000000  0.5910589300000000  0.8210566400000000   0.7498031600000000  0.4089410700000000  0.8210566400000000   0.7498031600000000  0.5910589300000000  0.1789433600000000   0.7498031600000000  0.5910589300000000  0.8210566400000000   0.7498031600000000  0.4089410700000000  0.1789433600000000   0.2501968400000000  0.5910589300000000  0.1789433600000000   0.2501968400000000  0.4089410700000000  0.8210566400000000   0.5000000000000000  0.4088489900000000  0.6045270500000000   0.5000000000000000  0.5911510099999999  0.3954729500000000   0.5000000000000000  0.4088489900000000  0.3954729500000000   0.5000000000000000  0.5911510099999999  0.6045270500000000   0.3235071200000000  0.2492479000000000  0.3859268000000000   0.8235900700000001  0.0000000000000000  0.7973616400000000   0.8235900700000001  0.0000000000000000  0.2026383600000000   0.1764099300000000  0.0000000000000000  0.2026383600000000   0.1764099300000000  0.0000000000000000  0.7973616400000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.7177033800000000  0.8442469000000000   0.5000000000000000  0.2822966200000000  0.1557531000000000   0.5000000000000000  0.7177033800000000  0.1557531000000000   0.5000000000000000  0.2822966200000000  0.8442469000000000   0.1764928800000000  0.2507521000000000  0.8859268000000000   0.1764928800000000  0.7492479000000001  0.1140732000000000   0.8235071200000000  0.2507521000000000  0.1140732000000000   0.8235071200000000  0.7492479000000001  0.1140732000000000   0.8235071200000000  0.2507521000000000  0.8859268000000000   0.1764928800000000  0.7492479000000001  0.8859268000000000   0.1764928800000000  0.2507521000000000  0.1140732000000000   0.0000000000000000  0.7892091000000000  0.0000000000000000   0.0000000000000000  0.2107909000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7497422800000000   0.5000000000000000  0.0000000000000000  0.2502577200000000   0.7501968400000000  0.9089410700000000  0.6789433600000000   0.7501968400000000  0.0910589300000000  0.3210566400000000   0.2498031600000000  0.9089410700000000  0.3210566400000000   0.2498031600000000  0.0910589300000000  0.6789433600000000   0.2498031600000000  0.0910589300000000  0.3210566400000000   0.2498031600000000  0.9089410700000000  0.6789433600000000   0.7501968400000000  0.0910589300000000  0.6789433600000000   0.7501968400000000  0.9089410700000000  0.3210566400000000   0.0000000000000000  0.9088489900000000  0.1045270500000000   0.0000000000000000  0.0911510100000000  0.8954729500000000   0.0000000000000000  0.9088489900000000  0.8954729500000000   0.0000000000000000  0.0911510100000000  0.1045270500000000   0.8235071200000000  0.7492479000000001  0.8859268000000000   0.2064057600000000  0.5000000000000000  0.7736687700000000   0.2064057600000000  0.5000000000000000  0.2263312300000000   0.7935942400000000  0.5000000000000000  0.2263312300000000   0.7935942400000000  0.5000000000000000  0.7736687700000000   0.5000000000000000  0.5000000000000000  0.6541598000000000   0.5000000000000000  0.5000000000000000  0.3458402000000000   0.5000000000000000  0.2992609200000000  0.4162614700000000   0.5000000000000000  0.7007390800000000  0.5837385300000000   0.5000000000000000  0.2992609200000000  0.5837385300000000   0.5000000000000000  0.7007390800000000  0.4162614700000000   0.7936219500000000  0.7980305700000000  0.3248561400000000   0.7936219500000000  0.2019694300000000  0.6751438599999999   0.2063780500000000  0.7980305700000000  0.6751438599999999   0.2063780500000000  0.2019694300000000  0.3248561400000000   0.2063780500000000  0.2019694300000000  0.6751438599999999   0.2063780500000000  0.7980305700000000  0.3248561400000000   0.7936219500000000  0.2019694300000000  0.3248561400000000   0.7936219500000000  0.7980305700000000  0.6751438599999999   0.7064057600000000  0.0000000000000000  0.2736687700000000   0.7064057600000000  0.0000000000000000  0.7263312300000000   0.2935942400000000  0.0000000000000000  0.7263312300000000   0.2935942400000000  0.0000000000000000  0.2736687700000000   0.0000000000000000  0.0000000000000000  0.1541598000000000   0.0000000000000000  0.0000000000000000  0.8458402000000000   0.0000000000000000  0.7992609200000000  0.9162614700000000   0.0000000000000000  0.2007390800000000  0.0837385300000000   0.0000000000000000  0.7992609200000000  0.0837385300000000   0.0000000000000000  0.2007390800000000  0.9162614700000000   0.2936219500000000  0.2980305700000000  0.8248561400000000   0.2936219500000000  0.7019694300000000  0.1751438600000000   0.7063780500000000  0.2980305700000000  0.1751438600000000   0.7063780500000000  0.7019694300000000  0.8248561400000000   0.7063780500000000  0.7019694300000000  0.1751438600000000   0.7063780500000000  0.2980305700000000  0.8248561400000000   0.2936219500000000  0.7019694300000000  0.8248561400000000   0.2936219500000000  0.2980305700000000  0.1751438600000000vasp-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     3     1     1 0.000 0.000 0.000