# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe290fcb-93cb-4d9e-bbd6-390bf1248c63/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(As2I3)2 / Pa-3 (205) / materials id 23592](https://mdr.nims.go.jp/datasets/e42d6156-7b70-41be-a846-d956675b0fd7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  28</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 As Ag I Hg   1.0    13.1800640799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1800640799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1800640799999993 As Ag I Hg  16   8  24  28Direct   0.0530111300000000  0.0530111300000000  0.0530111300000000   0.4469888700000000  0.9469888700000000  0.5530111300000000   0.5530111300000000  0.4469888700000000  0.9469888700000000   0.9469888700000000  0.5530111300000000  0.4469888700000000   0.9469888700000000  0.9469888700000000  0.9469888700000000   0.5530111300000000  0.0530111300000000  0.4469888700000000   0.4469888700000000  0.5530111300000000  0.0530111300000000   0.0530111300000000  0.4469888700000000  0.5530111300000000   0.3893811900000000  0.3893811900000000  0.3893811900000000   0.1106188100000000  0.6106188100000001  0.8893811900000000   0.8893811900000000  0.1106188100000000  0.6106188100000001   0.6106188100000001  0.8893811900000000  0.1106188100000000   0.6106188100000001  0.6106188100000001  0.6106188100000001   0.8893811900000000  0.3893811900000000  0.1106188100000000   0.1106188100000000  0.8893811900000000  0.3893811900000000   0.3893811900000000  0.1106188100000000  0.8893811900000000   0.2072253900000000  0.2072253900000000  0.2072253900000000   0.2927746100000000  0.7927746099999999  0.7072253900000001   0.7072253900000001  0.2927746100000000  0.7927746099999999   0.7927746099999999  0.7072253900000001  0.2927746100000000   0.7927746099999999  0.7927746099999999  0.7927746099999999   0.7072253900000001  0.2072253900000000  0.2927746100000000   0.2927746100000000  0.7072253900000001  0.2072253900000000   0.2072253900000000  0.2927746100000000  0.7072253900000001   0.1616196700000000  0.5550770199999999  0.2494700300000000   0.2494700300000000  0.1616196700000000  0.5550770199999999   0.5550770199999999  0.2494700300000000  0.1616196700000000   0.9449229800000000  0.7505299700000000  0.6616196700000000   0.7494700300000000  0.3383803300000000  0.4449229800000000   0.4449229800000000  0.7494700300000000  0.3383803300000000   0.2505299700000000  0.8383803300000000  0.0550770200000000   0.7505299700000000  0.6616196700000000  0.9449229800000000   0.0550770200000000  0.2505299700000000  0.8383803300000000   0.6616196700000000  0.9449229800000000  0.7505299700000000   0.8383803300000000  0.0550770200000000  0.2505299700000000   0.3383803300000000  0.4449229800000000  0.7494700300000000   0.8383803300000000  0.4449229800000000  0.7505299700000000   0.7505299700000000  0.8383803300000000  0.4449229800000000   0.4449229800000000  0.7505299700000000  0.8383803300000000   0.0550770200000000  0.2494700300000000  0.3383803300000000   0.2505299700000000  0.6616196700000000  0.5550770199999999   0.5550770199999999  0.2505299700000000  0.6616196700000000   0.7494700300000000  0.1616196700000000  0.9449229800000000   0.2494700300000000  0.3383803300000000  0.0550770200000000   0.9449229800000000  0.7494700300000000  0.1616196700000000   0.3383803300000000  0.0550770200000000  0.2494700300000000   0.1616196700000000  0.9449229800000000  0.7494700300000000   0.6616196700000000  0.5550770199999999  0.2505299700000000   0.2080646600000000  0.4137606200000000  0.4443365500000000   0.4443365500000000  0.2080646600000000  0.4137606200000000   0.4137606200000000  0.4443365500000000  0.2080646600000000   0.0862393800000000  0.5556634499999999  0.7080646600000000   0.9443365500000001  0.2919353400000000  0.5862393800000000   0.5862393800000000  0.9443365500000001  0.2919353400000000   0.0556634500000000  0.7919353400000000  0.9137606200000000   0.5556634499999999  0.7080646600000000  0.0862393800000000   0.9137606200000000  0.0556634500000000  0.7919353400000000   0.7080646600000000  0.0862393800000000  0.5556634499999999   0.7919353400000000  0.9137606200000000  0.0556634500000000   0.2919353400000000  0.5862393800000000  0.9443365500000001   0.7919353400000000  0.5862393800000000  0.5556634499999999   0.5556634499999999  0.7919353400000000  0.5862393800000000   0.5862393800000000  0.5556634499999999  0.7919353400000000   0.9137606200000000  0.4443365500000000  0.2919353400000000   0.0556634500000000  0.7080646600000000  0.4137606200000000   0.4137606200000000  0.0556634500000000  0.7080646600000000   0.9443365500000001  0.2080646600000000  0.0862393800000000   0.4443365500000000  0.2919353400000000  0.9137606200000000   0.0862393800000000  0.9443365500000001  0.2080646600000000   0.2919353400000000  0.9137606200000000  0.4443365500000000   0.2080646600000000  0.0862393800000000  0.9443365500000001   0.7080646600000000  0.4137606200000000  0.0556634500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-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     1     1     1 0.000 0.000 0.000