# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f6ee227-2ba1-45af-bd7f-3e344ea0fb26/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 Hg6Sb5Br7 / Pa-3 (205) / materials id 23453](https://mdr.nims.go.jp/datasets/54fd2782-50c2-4aa9-ba3c-0677cfec81a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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>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 Br Sb Hg   1.0    13.0144979400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0144979400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0144979400000000 Br Sb Hg  28  20  24Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4487847400000000  0.7054915399999999  0.9551547800000000   0.9487847400000000  0.7945084600000000  0.0448452200000000   0.5512152600000000  0.2054915400000000  0.5448452200000000   0.7945084600000000  0.0448452200000000  0.9487847400000000   0.5448452200000000  0.5512152600000000  0.2054915400000000   0.0448452200000000  0.9487847400000000  0.7945084600000000   0.7054915399999999  0.9551547800000000  0.4487847400000000   0.9551547800000000  0.4487847400000000  0.7054915399999999   0.2054915400000000  0.5448452200000000  0.5512152600000000   0.2945084600000000  0.4551547800000000  0.0512152600000000   0.4551547800000000  0.0512152600000000  0.2945084600000000   0.0512152600000000  0.2945084600000000  0.4551547800000000   0.5512152600000000  0.2945084600000000  0.0448452200000000   0.0512152600000000  0.2054915400000000  0.9551547800000000   0.4487847400000000  0.7945084600000000  0.4551547800000000   0.2054915400000000  0.9551547800000000  0.0512152600000000   0.4551547800000000  0.4487847400000000  0.7945084600000000   0.9551547800000000  0.0512152600000000  0.2054915400000000   0.2945084600000000  0.0448452200000000  0.5512152600000000   0.0448452200000000  0.5512152600000000  0.2945084600000000   0.7945084600000000  0.4551547800000000  0.4487847400000000   0.7054915399999999  0.5448452200000000  0.9487847400000000   0.5448452200000000  0.9487847400000000  0.7054915399999999   0.9487847400000000  0.7054915399999999  0.5448452200000000   0.7609004699999999  0.7390995300000001  0.2609004700000000   0.7390995300000001  0.2609004700000000  0.7609004699999999   0.2609004700000000  0.7609004699999999  0.7390995300000001   0.2390995300000000  0.2390995300000000  0.2390995300000000   0.2390995300000000  0.2609004700000000  0.7390995300000001   0.2609004700000000  0.7390995300000001  0.2390995300000000   0.7390995300000001  0.2390995300000000  0.2609004700000000   0.7609004699999999  0.7609004699999999  0.7609004699999999   0.6347680499999999  0.8652319500000000  0.1347680500000000   0.8652319500000000  0.1347680500000000  0.6347680499999999   0.1347680500000000  0.6347680499999999  0.8652319500000000   0.3652319500000000  0.3652319500000000  0.3652319500000000   0.3652319500000000  0.1347680500000000  0.8652319500000000   0.1347680500000000  0.8652319500000000  0.3652319500000000   0.8652319500000000  0.3652319500000000  0.1347680500000000   0.6347680499999999  0.6347680499999999  0.6347680499999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1796984600000000  0.7948645900000000  0.5535325500000000   0.6796984600000000  0.7051354100000000  0.4464674500000000   0.8203015400000000  0.2948645900000000  0.9464674500000000   0.7051354100000000  0.4464674500000000  0.6796984600000000   0.9464674500000000  0.8203015400000000  0.2948645900000000   0.4464674500000000  0.6796984600000000  0.7051354100000000   0.7948645900000000  0.5535325500000000  0.1796984600000000   0.5535325500000000  0.1796984600000000  0.7948645900000000   0.2948645900000000  0.9464674500000000  0.8203015400000000   0.2051354100000000  0.0535325500000000  0.3203015400000000   0.0535325500000000  0.3203015400000000  0.2051354100000000   0.3203015400000000  0.2051354100000000  0.0535325500000000   0.8203015400000000  0.2051354100000000  0.4464674500000000   0.3203015400000000  0.2948645900000000  0.5535325500000000   0.1796984600000000  0.7051354100000000  0.0535325500000000   0.2948645900000000  0.5535325500000000  0.3203015400000000   0.0535325500000000  0.1796984600000000  0.7051354100000000   0.5535325500000000  0.3203015400000000  0.2948645900000000   0.2051354100000000  0.4464674500000000  0.8203015400000000   0.4464674500000000  0.8203015400000000  0.2051354100000000   0.7051354100000000  0.0535325500000000  0.1796984600000000   0.7948645900000000  0.9464674500000000  0.6796984600000000   0.9464674500000000  0.6796984600000000  0.7948645900000000   0.6796984600000000  0.7948645900000000  0.9464674500000000vasp-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