# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0d22d72-d271-44ed-9ed5-781b48ea8398/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 Hg4Sb2I3 / Pa-3 (205) / materials id 29043](https://mdr.nims.go.jp/datasets/96b5a057-6c45-4793-ad60-786cdaa07247)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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>    <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 = 303.165200     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 Sb I Hg   1.0    13.5521355299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5521355299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5521355299999993 Sb I Hg  16  24  32Direct   0.8927254300000000  0.1072745700000000  0.6072745700000000   0.6072745700000000  0.8927254300000000  0.1072745700000000   0.1072745700000000  0.6072745700000000  0.8927254300000000   0.3927254300000000  0.3927254300000000  0.3927254300000000   0.1072745700000000  0.8927254300000000  0.3927254300000000   0.3927254300000000  0.1072745700000000  0.8927254300000000   0.8927254300000000  0.3927254300000000  0.1072745700000000   0.6072745700000000  0.6072745700000000  0.6072745700000000   0.5592418500000000  0.0592418500000000  0.4407581500000000   0.4407581500000000  0.5592418500000000  0.0592418500000000   0.0592418500000000  0.4407581500000000  0.5592418500000000   0.9407581500000000  0.9407581500000000  0.9407581500000000   0.4407581500000000  0.9407581500000000  0.5592418500000000   0.5592418500000000  0.4407581500000000  0.9407581500000000   0.9407581500000000  0.5592418500000000  0.4407581500000000   0.0592418500000000  0.0592418500000000  0.0592418500000000   0.2305495900000000  0.1840477200000000  0.5676844500000000   0.5676844500000000  0.2305495900000000  0.1840477200000000   0.1840477200000000  0.5676844500000000  0.2305495900000000   0.3159522800000000  0.4323155500000000  0.7305495900000001   0.0676844500000000  0.2694504100000000  0.8159522800000000   0.8159522800000000  0.0676844500000000  0.2694504100000000   0.9323155500000000  0.7694504100000000  0.6840477200000000   0.4323155500000000  0.7305495900000001  0.3159522800000000   0.6840477200000000  0.9323155500000000  0.7694504100000000   0.7305495900000001  0.3159522800000000  0.4323155500000000   0.7694504100000000  0.6840477200000000  0.9323155500000000   0.2694504100000000  0.8159522800000000  0.0676844500000000   0.7694504100000000  0.8159522800000000  0.4323155500000000   0.4323155500000000  0.7694504100000000  0.8159522800000000   0.8159522800000000  0.4323155500000000  0.7694504100000000   0.6840477200000000  0.5676844500000000  0.2694504100000000   0.9323155500000000  0.7305495900000001  0.1840477200000000   0.1840477200000000  0.9323155500000000  0.7305495900000001   0.0676844500000000  0.2305495900000000  0.3159522800000000   0.5676844500000000  0.2694504100000000  0.6840477200000000   0.3159522800000000  0.0676844500000000  0.2305495900000000   0.2694504100000000  0.6840477200000000  0.5676844500000000   0.2305495900000000  0.3159522800000000  0.0676844500000000   0.7305495900000001  0.1840477200000000  0.9323155500000000   0.0287427600000000  0.0074967200000000  0.2502310600000000   0.2502310600000000  0.0287427600000000  0.0074967200000000   0.0074967200000000  0.2502310600000000  0.0287427600000000   0.4925032800000000  0.7497689400000001  0.5287427600000000   0.7502310599999999  0.4712572400000000  0.9925032800000000   0.9925032800000000  0.7502310599999999  0.4712572400000000   0.2497689400000000  0.9712572400000000  0.5074967200000000   0.7497689400000001  0.5287427600000000  0.4925032800000000   0.5074967200000000  0.2497689400000000  0.9712572400000000   0.5287427600000000  0.4925032800000000  0.7497689400000001   0.9712572400000000  0.5074967200000000  0.2497689400000000   0.4712572400000000  0.9925032800000000  0.7502310599999999   0.9712572400000000  0.9925032800000000  0.7497689400000001   0.7497689400000001  0.9712572400000000  0.9925032800000000   0.9925032800000000  0.7497689400000001  0.9712572400000000   0.5074967200000000  0.2502310600000000  0.4712572400000000   0.2497689400000000  0.5287427600000000  0.0074967200000000   0.0074967200000000  0.2497689400000000  0.5287427600000000   0.7502310599999999  0.0287427600000000  0.4925032800000000   0.2502310600000000  0.4712572400000000  0.5074967200000000   0.4925032800000000  0.7502310599999999  0.0287427600000000   0.4712572400000000  0.5074967200000000  0.2502310600000000   0.0287427600000000  0.4925032800000000  0.7502310599999999   0.5287427600000000  0.0074967200000000  0.2497689400000000   0.7778965400000000  0.2221034600000000  0.7221034600000000   0.7221034600000000  0.7778965400000000  0.2221034600000000   0.2221034600000000  0.7221034600000000  0.7778965400000000   0.2778965400000000  0.2778965400000000  0.2778965400000000   0.2221034600000000  0.7778965400000000  0.2778965400000000   0.2778965400000000  0.2221034600000000  0.7778965400000000   0.7778965400000000  0.2778965400000000  0.2221034600000000   0.7221034600000000  0.7221034600000000  0.7221034600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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