# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/440ea4d8-138b-45f6-8ba8-ed6faf16efed/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 Ag2Hg7(P4I3)2 / C2/m (12) / materials id 672339](https://mdr.nims.go.jp/datasets/c989304a-6dfb-4b5b-b01f-737fbb92feec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  28</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 P I   1.0    13.0152981899999993    0.0000000000000000    0.0627866200000000     0.0000000000000000   11.0000927100000006    0.0000000000000000    -1.7772178300000001    0.0000000000000000    8.1672004499999993 Ag Hg P I   4  14  16  12Direct   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.4533396600000000  0.1832377800000000  0.2332013900000000   0.2721061900000000  0.0000000000000000  0.8654912000000000   0.5466603400000001  0.8167622200000000  0.7667986099999999   0.7278938100000000  0.0000000000000000  0.1345088000000000   0.5466603400000001  0.1832377800000000  0.7667986099999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4533396600000000  0.8167622200000000  0.2332013900000000   0.9533396600000000  0.6832377800000000  0.2332013900000000   0.7721061900000000  0.5000000000000000  0.8654912000000000   0.0466603400000000  0.3167622200000000  0.7667986099999999   0.2278938100000000  0.5000000000000000  0.1345088000000000   0.0466603400000000  0.6832377800000000  0.7667986099999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9533396600000000  0.3167622200000000  0.2332013900000000   0.4193364400000000  0.3407539600000000  0.4219615900000000   0.5629067300000000  0.0000000000000000  0.9337156300000000   0.4370932700000000  0.0000000000000000  0.0662843700000000   0.9155134300000000  0.0000000000000000  0.2582770000000000   0.5806635600000001  0.3407539600000000  0.5780384100000000   0.4193364400000000  0.6592460400000000  0.4219615900000000   0.5806635600000001  0.6592460400000000  0.5780384100000000   0.0844865700000000  0.0000000000000000  0.7417230000000000   0.9193364400000000  0.8407539600000000  0.4219615900000000   0.0629067300000000  0.5000000000000000  0.9337156300000000   0.9370932700000000  0.5000000000000000  0.0662843700000000   0.4155134300000000  0.5000000000000000  0.2582770000000000   0.0806635600000000  0.8407539600000000  0.5780384100000000   0.9193364400000000  0.1592460400000000  0.4219615900000000   0.0806635600000000  0.1592460400000000  0.5780384100000000   0.5844865699999999  0.5000000000000000  0.7417230000000000   0.3382808500000000  0.7004130600000000  0.8514562500000000   0.3543891400000000  0.0000000000000000  0.5362226700000000   0.6617191499999999  0.2995869400000000  0.1485437500000000   0.3382808500000000  0.2995869400000000  0.8514562500000000   0.6617191499999999  0.7004130600000000  0.1485437500000000   0.6456108600000000  0.0000000000000000  0.4637773300000000   0.8382808500000000  0.2004130600000000  0.8514562500000000   0.8543891400000000  0.5000000000000000  0.5362226700000000   0.1617191500000000  0.7995869400000000  0.1485437500000000   0.8382808500000000  0.7995869400000000  0.8514562500000000   0.1617191500000000  0.2004130600000000  0.1485437500000000   0.1456108600000000  0.5000000000000000  0.4637773300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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