# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c821a9f4-bb82-476c-a409-a05dc7ce3344/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 CuHgSeBr / Pmma (51) / materials id 567720](https://mdr.nims.go.jp/datasets/ef1ecd48-3a19-4dd5-9124-7c9106d8f25c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</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 = 479.242400     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 = 479.242400     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 Cu Hg Se Br   1.0     9.7519804299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2446445500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7742543699999995 Cu Hg Se Br   4   4   4   4Direct   0.6149270600000001  0.0000000000000000  0.2205364800000000   0.8850729400000000  0.0000000000000000  0.2205364800000000   0.1149270600000000  0.0000000000000000  0.7794635200000000   0.3850729400000000  0.0000000000000000  0.7794635200000000   0.7500000000000000  0.5000000000000000  0.7921129500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.2078870500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0070653900000000  0.5000000000000000  0.7572663200000000   0.9929346100000001  0.5000000000000000  0.2427336800000000   0.4929346100000000  0.5000000000000000  0.7572663200000000   0.5070653899999999  0.5000000000000000  0.2427336800000000   0.2500000000000000  0.0000000000000000  0.9875298300000001   0.7500000000000000  0.0000000000000000  0.0124701700000000   0.2500000000000000  0.0000000000000000  0.5543110000000000   0.7500000000000000  0.0000000000000000  0.4456890000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2     5     2 0.000 0.000 0.000