# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ced1b13-f7f1-4e33-80e9-f1b3471aa347/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 Si(HgO2)2 / Fddd (70) / materials id 779704](https://mdr.nims.go.jp/datasets/9048e1ea-0e08-4004-9dee-3699f921e458)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 Hg O   1.0     6.4585740400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7837552900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3323963299999999 Si Hg O   8  16  32Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.9336540400000000  0.7500000000000000   0.2500000000000000  0.0663459600000000  0.7500000000000000   0.5000000000000000  0.3163459600000000  0.5000000000000000   0.0000000000000000  0.1836540400000000  0.5000000000000000   0.7500000000000000  0.4336540400000000  0.2500000000000000   0.2500000000000000  0.5663459600000000  0.2500000000000000   0.5000000000000000  0.8163459600000000  0.0000000000000000   0.0000000000000000  0.6836540400000000  0.0000000000000000   0.2500000000000000  0.9336540400000000  0.2500000000000000   0.7500000000000000  0.0663459600000000  0.2500000000000000   0.0000000000000000  0.3163459600000000  0.0000000000000000   0.5000000000000000  0.1836540400000000  0.0000000000000000   0.2500000000000000  0.4336540400000000  0.7500000000000000   0.7500000000000000  0.5663459600000000  0.7500000000000000   0.0000000000000000  0.8163459600000000  0.5000000000000000   0.5000000000000000  0.6836540400000000  0.5000000000000000   0.6412823800000000  0.9049769000000000  0.5807375000000000   0.6412823800000000  0.0950231000000000  0.4192625000000000   0.3587176200000000  0.0950231000000000  0.5807375000000000   0.8587176200000000  0.4049769000000000  0.4192625000000000   0.3912823800000000  0.8450231000000000  0.8307375000000000   0.8912823800000000  0.1549769000000000  0.6692625000000000   0.6087176200000000  0.1549769000000000  0.8307375000000000   0.6087176200000000  0.3450231000000000  0.6692625000000000   0.6412823800000000  0.4049769000000000  0.0807375000000000   0.6412823800000000  0.5950231000000000  0.9192625000000000   0.3587176200000000  0.5950231000000000  0.0807375000000000   0.8587176200000000  0.9049769000000000  0.9192625000000000   0.3912823800000000  0.3450231000000000  0.3307375000000000   0.8912823800000000  0.6549769000000000  0.1692625000000000   0.6087176200000000  0.6549769000000000  0.3307375000000000   0.6087176200000000  0.8450231000000000  0.1692625000000000   0.1412823800000000  0.9049769000000000  0.0807375000000000   0.1412823800000000  0.0950231000000000  0.9192625000000000   0.8587176200000000  0.0950231000000000  0.0807375000000000   0.3587176200000000  0.4049769000000000  0.9192625000000000   0.8912823800000000  0.8450231000000000  0.3307375000000000   0.3912823800000000  0.1549769000000000  0.1692625000000000   0.1087176200000000  0.1549769000000000  0.3307375000000000   0.1087176200000000  0.3450231000000000  0.1692625000000000   0.1412823800000000  0.4049769000000000  0.5807375000000000   0.1412823800000000  0.5950231000000000  0.4192625000000000   0.8587176200000000  0.5950231000000000  0.5807375000000000   0.3587176200000000  0.9049769000000000  0.4192625000000000   0.8912823800000000  0.3450231000000000  0.8307375000000000   0.3912823800000000  0.6549769000000000  0.6692625000000000   0.1087176200000000  0.6549769000000000  0.8307375000000000   0.1087176200000000  0.8450231000000000  0.6692625000000000vasp-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     2     2 0.000 0.000 0.000