# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9a15e7f-0b06-4481-98fa-c994848855a3/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 AgAs(XeF5)2 / I4/mcm (140) / materials id 557631](https://mdr.nims.go.jp/datasets/13e5e173-6290-4af1-bcfb-f53a917d6084)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Xe</c><c>    131.29400000</c><c>      8.00000000</c><c>  PAW_PBE Xe 07Sep2000                  </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 As Xe F   1.0     8.5185874500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5185874500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4910398199999992 Ag As Xe F   4   4   8  40Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.8102318200000000  0.0814116600000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6402853100000000   0.0000000000000000  0.0000000000000000  0.6402853100000000   0.1897681800000000  0.9185883400000000  0.5000000000000000   0.1147360100000000  0.6147360100000000  0.3580942200000000   0.3852639900000000  0.1147360100000000  0.6419057800000000   0.3102318200000000  0.4185883400000000  0.5000000000000000   0.0814116600000000  0.1897681800000000  0.5000000000000000   0.8852639900000000  0.3852639900000000  0.6419057800000000   0.5000000000000000  0.5000000000000000  0.3597146900000000   0.8852639900000000  0.3852639900000000  0.3580942200000000   0.5814116600000000  0.3102318200000000  0.5000000000000000   0.6897681800000000  0.5814116600000000  0.5000000000000000   0.3852639900000000  0.1147360100000000  0.3580942200000000   0.9185883400000000  0.8102318200000000  0.5000000000000000   0.1147360100000000  0.6147360100000000  0.6419057800000000   0.0000000000000000  0.0000000000000000  0.3597146900000000   0.6147360100000000  0.8852639900000000  0.6419057800000000   0.6147360100000000  0.8852639900000000  0.3580942200000000   0.4185883400000000  0.6897681800000000  0.5000000000000000   0.3102318200000000  0.5814116600000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1402853100000000   0.5000000000000000  0.5000000000000000  0.1402853100000000   0.6897681800000000  0.4185883400000000  0.0000000000000000   0.6147360100000000  0.1147360100000000  0.8580942200000000   0.8852639900000000  0.6147360100000000  0.1419057800000000   0.8102318200000000  0.9185883400000000  0.0000000000000000   0.5814116600000000  0.6897681800000000  0.0000000000000000   0.3852639900000000  0.8852639900000000  0.1419057800000000   0.0000000000000000  0.0000000000000000  0.8597146900000000   0.3852639900000000  0.8852639900000000  0.8580942200000000   0.0814116600000000  0.8102318200000000  0.0000000000000000   0.1897681800000000  0.0814116600000000  0.0000000000000000   0.8852639900000000  0.6147360100000000  0.8580942200000000   0.4185883400000000  0.3102318200000000  0.0000000000000000   0.6147360100000000  0.1147360100000000  0.1419057800000000   0.5000000000000000  0.5000000000000000  0.8597146900000000   0.1147360100000000  0.3852639900000000  0.1419057800000000   0.1147360100000000  0.3852639900000000  0.8580942200000000   0.9185883400000000  0.1897681800000000  0.0000000000000000vasp-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