# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75de6157-7157-46b0-b8ff-f000b6e65ed4/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 Hg6BiAs4Cl7 / Pa-3 (205) / materials id 570652](https://mdr.nims.go.jp/datasets/3b51d00d-e9fd-40fc-948a-82d3882cf343)

## 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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  28</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/POSCAR-unitcell Hg Bi As Cl   1.0    12.1796847100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1796847100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1796847100000001 Hg Bi As Cl  24   4  16  28Direct   0.8041983600000000  0.0510457200000000  0.8193307100000000   0.9489542800000000  0.3193307100000000  0.6958016400000000   0.1958016400000000  0.5510457200000001  0.6806692900000000   0.3041983600000000  0.0510457200000000  0.6806692900000000   0.9489542800000000  0.1806692900000000  0.1958016400000000   0.4489542800000000  0.1806692900000000  0.3041983600000000   0.3041983600000000  0.4489542800000000  0.1806692900000000   0.1806692900000000  0.1958016400000000  0.9489542800000000   0.1806692900000000  0.3041983600000000  0.4489542800000000   0.3193307100000000  0.8041983600000000  0.4489542800000000   0.0510457200000000  0.6806692900000000  0.3041983600000000   0.6806692900000000  0.3041983600000000  0.0510457200000000   0.4489542800000000  0.3193307100000000  0.8041983600000000   0.6806692900000000  0.1958016400000000  0.5510457200000001   0.3193307100000000  0.6958016400000000  0.9489542800000000   0.6958016400000000  0.5510457200000001  0.8193307100000000   0.8193307100000000  0.8041983600000000  0.0510457200000000   0.5510457200000001  0.8193307100000000  0.6958016400000000   0.1958016400000000  0.9489542800000000  0.1806692900000000   0.8041983600000000  0.4489542800000000  0.3193307100000000   0.0510457200000000  0.8193307100000000  0.8041983600000000   0.5510457200000001  0.6806692900000000  0.1958016400000000   0.8193307100000000  0.6958016400000000  0.5510457200000001   0.6958016400000000  0.9489542800000000  0.3193307100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2361919400000000  0.7638080600000000  0.2638080600000000   0.1475331900000000  0.3524668100000000  0.6475331900000000   0.6475331900000000  0.3524668100000000  0.8524668100000000   0.7361919400000000  0.7361919400000000  0.7361919400000000   0.8524668100000000  0.6475331900000000  0.3524668100000000   0.3524668100000000  0.8524668100000000  0.6475331900000000   0.8524668100000000  0.8524668100000000  0.8524668100000000   0.7361919400000000  0.7638080600000000  0.2361919400000000   0.2638080600000000  0.2638080600000000  0.2638080600000000   0.2638080600000000  0.2361919400000000  0.7638080600000000   0.3524668100000000  0.6475331900000000  0.1475331900000000   0.2361919400000000  0.7361919400000000  0.7638080600000000   0.7638080600000000  0.2361919400000000  0.7361919400000000   0.6475331900000000  0.1475331900000000  0.3524668100000000   0.7638080600000000  0.2638080600000000  0.2361919400000000   0.1475331900000000  0.1475331900000000  0.1475331900000000   0.9552767500000000  0.9468476500000000  0.2888579600000000   0.7888579600000000  0.9552767500000000  0.5531523500000000   0.5531523500000000  0.7111420399999999  0.4552767500000000   0.4468476500000000  0.2111420400000000  0.0447232500000000   0.5531523500000000  0.7888579600000000  0.9552767500000000   0.9552767500000000  0.5531523500000000  0.7888579600000000   0.0447232500000000  0.0531523500000000  0.7111420399999999   0.7111420399999999  0.4552767500000000  0.5531523500000000   0.0447232500000000  0.4468476500000000  0.2111420400000000   0.2888579600000000  0.9552767500000000  0.9468476500000000   0.5447232500000000  0.0531523500000000  0.7888579600000000   0.0531523500000000  0.7111420399999999  0.0447232500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4552767500000000  0.5531523500000000  0.7111420399999999   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0531523500000000  0.7888579600000000  0.5447232500000000   0.2111420400000000  0.0447232500000000  0.4468476500000000   0.5447232500000000  0.4468476500000000  0.2888579600000000   0.9468476500000000  0.2888579600000000  0.9552767500000000   0.4552767500000000  0.9468476500000000  0.2111420400000000   0.7888579600000000  0.5447232500000000  0.0531523500000000   0.4468476500000000  0.2888579600000000  0.5447232500000000   0.9468476500000000  0.2111420400000000  0.4552767500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2888579600000000  0.5447232500000000  0.4468476500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2111420400000000  0.4552767500000000  0.9468476500000000   0.7111420399999999  0.0447232500000000  0.0531523500000000vasp-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     2     2     2 0.000 0.000 0.000