# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc26efb1-596d-4cfb-81c4-17e7419295c5/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 Hg4As2I3 / Pa-3 (205) / materials id 28590](https://mdr.nims.go.jp/datasets/55890e20-1b42-49e5-972f-a020320fbb4e)

## 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>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</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 = 375.246300     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 I Hg   1.0    13.0170553099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0170553099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0170553099999999 As I Hg  16  24  32Direct   0.1106041300000000  0.1106041300000000  0.1106041300000000   0.3893958700000000  0.8893958700000000  0.6106041300000000   0.6106041300000000  0.3893958700000000  0.8893958700000000   0.8893958700000000  0.6106041300000000  0.3893958700000000   0.8893958700000000  0.8893958700000000  0.8893958700000000   0.6106041300000000  0.1106041300000000  0.3893958700000000   0.3893958700000000  0.6106041300000000  0.1106041300000000   0.1106041300000000  0.3893958700000000  0.6106041300000000   0.4463586000000000  0.4463586000000000  0.4463586000000000   0.0536414000000000  0.5536414000000001  0.9463586000000000   0.9463586000000000  0.0536414000000000  0.5536414000000001   0.5536414000000001  0.9463586000000000  0.0536414000000000   0.5536414000000001  0.5536414000000001  0.5536414000000001   0.9463586000000000  0.4463586000000000  0.0536414000000000   0.0536414000000000  0.9463586000000000  0.4463586000000000   0.4463586000000000  0.0536414000000000  0.9463586000000000   0.1889895500000000  0.4433041800000000  0.2595814600000000   0.2595814600000000  0.1889895500000000  0.4433041800000000   0.4433041800000000  0.2595814600000000  0.1889895500000000   0.0566958200000000  0.7404185400000001  0.6889895500000001   0.7595814600000000  0.3110104500000000  0.5566958200000001   0.5566958200000001  0.7595814600000000  0.3110104500000000   0.2404185400000000  0.8110104499999999  0.9433041800000000   0.7404185400000001  0.6889895500000001  0.0566958200000000   0.9433041800000000  0.2404185400000000  0.8110104499999999   0.6889895500000001  0.0566958200000000  0.7404185400000001   0.8110104499999999  0.9433041800000000  0.2404185400000000   0.3110104500000000  0.5566958200000001  0.7595814600000000   0.8110104499999999  0.5566958200000001  0.7404185400000001   0.7404185400000001  0.8110104499999999  0.5566958200000001   0.5566958200000001  0.7404185400000001  0.8110104499999999   0.9433041800000000  0.2595814600000000  0.3110104500000000   0.2404185400000000  0.6889895500000001  0.4433041800000000   0.4433041800000000  0.2404185400000000  0.6889895500000001   0.7595814600000000  0.1889895500000000  0.0566958200000000   0.2595814600000000  0.3110104500000000  0.9433041800000000   0.0566958200000000  0.7595814600000000  0.1889895500000000   0.3110104500000000  0.9433041800000000  0.2595814600000000   0.1889895500000000  0.0566958200000000  0.7595814600000000   0.6889895500000001  0.4433041800000000  0.2404185400000000   0.2235523500000000  0.2235523500000000  0.2235523500000000   0.2764476500000000  0.7764476499999999  0.7235523500000001   0.7235523500000001  0.2764476500000000  0.7764476499999999   0.7764476499999999  0.7235523500000001  0.2764476500000000   0.7764476499999999  0.7764476499999999  0.7764476499999999   0.7235523500000001  0.2235523500000000  0.2764476500000000   0.2764476500000000  0.7235523500000001  0.2235523500000000   0.2235523500000000  0.2764476500000000  0.7235523500000001   0.0367686200000000  0.0088052800000000  0.2603437100000000   0.2603437100000000  0.0367686200000000  0.0088052800000000   0.0088052800000000  0.2603437100000000  0.0367686200000000   0.4911947200000000  0.7396562900000000  0.5367686199999999   0.7603437100000000  0.4632313800000000  0.9911947200000000   0.9911947200000000  0.7603437100000000  0.4632313800000000   0.2396562900000000  0.9632313800000000  0.5088052800000000   0.7396562900000000  0.5367686199999999  0.4911947200000000   0.5088052800000000  0.2396562900000000  0.9632313800000000   0.5367686199999999  0.4911947200000000  0.7396562900000000   0.9632313800000000  0.5088052800000000  0.2396562900000000   0.4632313800000000  0.9911947200000000  0.7603437100000000   0.9632313800000000  0.9911947200000000  0.7396562900000000   0.7396562900000000  0.9632313800000000  0.9911947200000000   0.9911947200000000  0.7396562900000000  0.9632313800000000   0.5088052800000000  0.2603437100000000  0.4632313800000000   0.2396562900000000  0.5367686199999999  0.0088052800000000   0.0088052800000000  0.2396562900000000  0.5367686199999999   0.7603437100000000  0.0367686200000000  0.4911947200000000   0.2603437100000000  0.4632313800000000  0.5088052800000000   0.4911947200000000  0.7603437100000000  0.0367686200000000   0.4632313800000000  0.5088052800000000  0.2603437100000000   0.0367686200000000  0.4911947200000000  0.7603437100000000   0.5367686199999999  0.0088052800000000  0.2396562900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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