# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b64720a-8360-4285-95b3-be49d92ff065/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 AgHg2AsO4 / Pbam (55) / materials id 558188](https://mdr.nims.go.jp/datasets/344caaa7-72e8-4931-adae-10db3be119f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Ag Hg As O   1.0     8.7493890699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5767031700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2935583700000004 Ag Hg As O   4   8   4  16Direct   0.0291653600000000  0.8565616899999999  0.5000000000000000   0.4708346400000000  0.3565616900000000  0.5000000000000000   0.5291653599999999  0.6434383100000001  0.5000000000000000   0.9708346400000000  0.1434383100000000  0.5000000000000000   0.7392308200000000  0.4681929300000000  0.2892839300000000   0.2607691800000000  0.5318070699999999  0.7107160699999999   0.2392308200000000  0.0318070700000000  0.2892839300000000   0.2607691800000000  0.5318070699999999  0.2892839300000000   0.2392308200000000  0.0318070700000000  0.7107160699999999   0.7607691800000000  0.9681929300000000  0.7107160699999999   0.7607691800000000  0.9681929300000000  0.2892839300000000   0.7392308200000000  0.4681929300000000  0.7107160699999999   0.9665955800000000  0.7126496800000000  0.0000000000000000   0.4665955800000000  0.7873503200000000  0.0000000000000000   0.0334044200000000  0.2873503200000000  0.0000000000000000   0.5334044200000000  0.2126496800000000  0.0000000000000000   0.6689951100000000  0.0826150000000000  0.0000000000000000   0.4351077200000000  0.1990315500000000  0.2319933500000000   0.8833985200000000  0.8735527800000000  0.0000000000000000   0.3833985200000000  0.6264472200000000  0.0000000000000000   0.3310048900000000  0.9173850000000000  0.0000000000000000   0.5648922800000000  0.8009684500000001  0.2319933500000000   0.1166014800000000  0.1264472200000000  0.0000000000000000   0.9351077200000000  0.3009684500000000  0.2319933500000000   0.6166014799999999  0.3735527800000000  0.0000000000000000   0.0648922800000000  0.6990315499999999  0.2319933500000000   0.0648922800000000  0.6990315499999999  0.7680066500000000   0.1689951100000000  0.4173850000000000  0.0000000000000000   0.4351077200000000  0.1990315500000000  0.7680066500000000   0.8310048900000000  0.5826150000000000  0.0000000000000000   0.5648922800000000  0.8009684500000001  0.7680066500000000   0.9351077200000000  0.3009684500000000  0.7680066500000000vasp-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     3 0.000 0.000 0.000