# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/573db47b-7b62-4227-a2d2-8ee1da85db6e/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 / P6_3/mmc (194) / materials id 559740](https://mdr.nims.go.jp/datasets/0b7d5dc9-f455-467c-93c7-a8ade4a1fa0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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    10.0553907799999998    0.0000000000000000    0.0000000000000000    -5.0276953899999999    8.7082238600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2558937900000000 Si O  12  24Direct   0.4313748300000000  0.5686251700000000  0.6037827700000000   0.8627496700000000  0.4313748300000000  0.1037827700000000   0.1372503300000000  0.5686251700000000  0.6037827700000000   0.4313748300000000  0.8627496700000000  0.6037827700000000   0.8627496700000000  0.4313748300000000  0.3962172300000000   0.5686251700000000  0.1372503300000000  0.3962172300000000   0.4313748300000000  0.8627496700000000  0.8962172300000000   0.5686251700000000  0.4313748300000000  0.3962172300000000   0.5686251700000000  0.4313748300000000  0.1037827700000000   0.4313748300000000  0.5686251700000000  0.8962172300000000   0.1372503300000000  0.5686251700000000  0.8962172300000000   0.5686251700000000  0.1372503300000000  0.1037827700000000   0.7542315800000000  0.2457684200000000  0.0839986500000000   0.0642222700000000  0.5321111400000000  0.7500000000000000   0.2457684200000000  0.7542315800000000  0.9160013500000000   0.7542315800000000  0.5084631500000000  0.0839986500000000   0.5084631500000000  0.7542315800000000  0.5839986500000001   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.4678888600000000  0.5321111400000000  0.7500000000000000   0.7542315800000000  0.2457684200000000  0.4160013500000000   0.4915368500000000  0.2457684200000000  0.0839986500000000   0.2457684200000000  0.4915368500000000  0.5839986500000001   0.5321111400000000  0.4678888600000000  0.2500000000000000   0.7542315800000000  0.5084631500000000  0.4160013500000000   0.5321111400000000  0.0642222700000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.4678888600000000  0.9357777300000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2457684200000000  0.4915368500000000  0.9160013500000000   0.5084631500000000  0.7542315800000000  0.9160013500000000   0.9357777300000000  0.4678888600000000  0.2500000000000000   0.4915368500000000  0.2457684200000000  0.4160013500000000   0.2457684200000000  0.7542315800000000  0.5839986500000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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