# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d202cf8-381c-4692-b94e-2ffdffda565c/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 BaAg2(HgO2)2 / P4/nbm (125) / materials id 557862](https://mdr.nims.go.jp/datasets/8d047a69-923a-4421-bde5-2b408ee411a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Ag Hg O   1.0     6.7916504399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7916504399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0134141899999998 Ba Ag Hg O   2   4   4   8Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7779145700000000   0.0000000000000000  0.5000000000000000  0.2220854300000000   0.5000000000000000  0.0000000000000000  0.2220854300000000   0.5000000000000000  0.0000000000000000  0.7779145700000000   0.2891037900000000  0.7891037900000000  0.7894626600000000   0.2108962100000000  0.7108962100000000  0.2105373400000000   0.7108962100000000  0.2108962100000000  0.7894626600000000   0.7891037900000000  0.2891037900000000  0.2105373400000000   0.2108962100000000  0.2891037900000000  0.7894626600000000   0.7108962100000000  0.7891037900000000  0.2105373400000000   0.2891037900000000  0.2108962100000000  0.2105373400000000   0.7891037900000000  0.7108962100000000  0.7894626600000000vasp-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     3     3 0.000 0.000 0.000