# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21c1eb60-6cf6-41e3-a2a1-0558d08e8f02/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 Hg6BiSb4Br7 / Pa-3 (205) / materials id 568828](https://mdr.nims.go.jp/datasets/33e01729-22ce-4801-b934-e0690df18b57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  28</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/POSCAR-unitcell Hg Bi Sb Br   1.0    13.0335399200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0335399200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0335399200000008 Hg Bi Sb Br  24   4  16  28Direct   0.6800588800000000  0.7960875199999999  0.9462221600000000   0.8199411200000000  0.2039124800000000  0.4462221600000000   0.7039124800000001  0.0537778400000000  0.1800588800000000   0.2960875200000000  0.5537778400000000  0.3199411200000000   0.9462221600000000  0.6800588800000000  0.7960875199999999   0.0537778400000000  0.3199411200000000  0.2039124800000000   0.4462221600000000  0.6800588800000000  0.7039124800000001   0.7960875199999999  0.9462221600000000  0.6800588800000000   0.3199411200000000  0.2039124800000000  0.0537778400000000   0.5537778400000000  0.1800588800000000  0.7960875199999999   0.1800588800000000  0.7039124800000001  0.0537778400000000   0.4462221600000000  0.8199411200000000  0.2039124800000000   0.3199411200000000  0.2960875200000000  0.5537778400000000   0.1800588800000000  0.7960875199999999  0.5537778400000000   0.2960875200000000  0.9462221600000000  0.8199411200000000   0.6800588800000000  0.7039124800000001  0.4462221600000000   0.7960875199999999  0.5537778400000000  0.1800588800000000   0.2039124800000000  0.0537778400000000  0.3199411200000000   0.5537778400000000  0.3199411200000000  0.2960875200000000   0.9462221600000000  0.8199411200000000  0.2960875200000000   0.0537778400000000  0.1800588800000000  0.7039124800000001   0.8199411200000000  0.2960875200000000  0.9462221600000000   0.2039124800000000  0.4462221600000000  0.8199411200000000   0.7039124800000001  0.4462221600000000  0.6800588800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7609099400000000  0.7390900600000000  0.2609099400000000   0.3652651600000000  0.1347348400000000  0.8652651600000000   0.7390900600000000  0.2609099400000000  0.7609099400000000   0.2390900600000000  0.2390900600000000  0.2390900600000000   0.6347348400000000  0.8652651600000000  0.1347348400000000   0.1347348400000000  0.8652651600000000  0.3652651600000000   0.8652651600000000  0.3652651600000000  0.1347348400000000   0.1347348400000000  0.6347348400000000  0.8652651600000000   0.8652651600000000  0.1347348400000000  0.6347348400000000   0.2390900600000000  0.2609099400000000  0.7390900600000000   0.7390900600000000  0.2390900600000000  0.2609099400000000   0.2609099400000000  0.7390900600000000  0.2390900600000000   0.3652651600000000  0.3652651600000000  0.3652651600000000   0.6347348400000000  0.6347348400000000  0.6347348400000000   0.2609099400000000  0.7609099400000000  0.7390900600000000   0.7609099400000000  0.7609099400000000  0.7609099400000000   0.2090643800000000  0.9541837800000000  0.0517818400000000   0.9541837800000000  0.0517818400000000  0.2090643800000000   0.0458162200000000  0.5517818400000001  0.2909356200000000   0.9482181600000000  0.7090643800000000  0.5458162200000001   0.0458162200000000  0.9482181600000000  0.7909356200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9541837800000000  0.4482181600000000  0.7090643800000000   0.2090643800000000  0.5458162200000001  0.5517818400000001   0.7909356200000000  0.4541837800000000  0.4482181600000000   0.4541837800000000  0.4482181600000000  0.7909356200000000   0.5517818400000001  0.2090643800000000  0.5458162200000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.9482181600000000  0.7909356200000000  0.0458162200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5517818400000001  0.2909356200000000  0.0458162200000000   0.5458162200000001  0.5517818400000001  0.2090643800000000   0.7909356200000000  0.0458162200000000  0.9482181600000000   0.7090643800000000  0.5458162200000001  0.9482181600000000   0.7090643800000000  0.9541837800000000  0.4482181600000000   0.4482181600000000  0.7909356200000000  0.4541837800000000   0.2909356200000000  0.0458162200000000  0.5517818400000001   0.5458162200000001  0.9482181600000000  0.7090643800000000   0.0517818400000000  0.2090643800000000  0.9541837800000000   0.4541837800000000  0.0517818400000000  0.2909356200000000   0.2909356200000000  0.4541837800000000  0.0517818400000000   0.0517818400000000  0.2909356200000000  0.4541837800000000   0.4482181600000000  0.7090643800000000  0.9541837800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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