# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69024627-0e4d-4528-af01-3eff67c5559e/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 Hg3AsSe4Br / P6_3mc (186) / materials id 567949](https://mdr.nims.go.jp/datasets/f18248f1-2243-41a0-bbdb-bc0da5cb5d38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Hg As Se Br   1.0     7.7518478599999998    0.0000000000000000    0.0000000000000000    -3.8759239299999999    6.7132971699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3500816699999998 Hg As Se Br   6   2   8   2Direct   0.4979695000000000  0.5020305000000000  0.2425100600000000   0.5020305000000000  0.0040610000000000  0.7425100600000001   0.5020305000000000  0.4979695000000000  0.7425100600000001   0.0040610000000000  0.5020305000000000  0.2425100600000000   0.4979695000000000  0.9959390000000000  0.2425100600000000   0.9959390000000000  0.4979695000000000  0.7425100600000001   0.0000000000000000  0.0000000000000000  0.2239902000000000   0.0000000000000000  0.0000000000000000  0.7239902000000000   0.8497596199999999  0.6995192299999999  0.3684771100000000   0.3333333300000000  0.6666666700000000  0.0993994400000000   0.1502403800000000  0.8497596199999999  0.8684771099999999   0.1502403800000000  0.3004807700000000  0.8684771099999999   0.6995192299999999  0.8497596199999999  0.8684771099999999   0.8497596199999999  0.1502403800000000  0.3684771100000000   0.6666666700000000  0.3333333300000000  0.5993994400000000   0.3004807700000000  0.1502403800000000  0.3684771100000000   0.3333333300000000  0.6666666700000000  0.5277488500000000   0.6666666700000000  0.3333333300000000  0.0277488500000000vasp-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     3     3     2 0.000 0.000 0.000