# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d511363-11f6-4aa2-9163-a39244320d0a/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 HgIBr / Cmc2_1 (36) / materials id 570172](https://mdr.nims.go.jp/datasets/d2a4e037-01c7-40a6-bd2b-048163e69c43)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Hg I Br   1.0     4.6365530399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1031471699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7548094600000006 Hg I Br   4   4   4Direct   0.5000000000000000  0.3404030800000000  0.0020926600000000   0.5000000000000000  0.6595969200000000  0.5020926600000000   0.0000000000000000  0.8404030800000000  0.0020926600000000   0.0000000000000000  0.1595969200000000  0.5020926600000000   0.5000000000000000  0.3751517700000000  0.6373521900000000   0.5000000000000000  0.6248482300000000  0.1373521900000000   0.0000000000000000  0.8751517700000000  0.6373521900000000   0.0000000000000000  0.1248482300000000  0.1373521900000000   0.5000000000000000  0.0745798800000000  0.8725551400000000   0.5000000000000000  0.9254201200000000  0.3725551400000000   0.0000000000000000  0.5745798799999999  0.8725551400000000   0.0000000000000000  0.4254201200000000  0.3725551400000000vasp-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     4     3     1 0.000 0.000 0.000