# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27344228-d4b1-4b1d-a7f2-15a856e4f460/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 Hg4As2Br3 / Pa-3 (205) / materials id 29078](https://mdr.nims.go.jp/datasets/6b8559e4-582a-4a79-8cb1-19f010ae49cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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 = 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 As Br Hg   1.0    12.6443069700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6443069700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6443069700000006 As Br Hg  16  24  32Direct   0.9453047700000000  0.9453047700000000  0.9453047700000000   0.5546952300000000  0.0546952300000000  0.4453047700000000   0.4453047700000000  0.5546952300000000  0.0546952300000000   0.0546952300000000  0.4453047700000000  0.5546952300000000   0.0546952300000000  0.0546952300000000  0.0546952300000000   0.4453047700000000  0.9453047700000000  0.5546952300000000   0.5546952300000000  0.4453047700000000  0.9453047700000000   0.9453047700000000  0.5546952300000000  0.4453047700000000   0.6041465600000000  0.6041465600000000  0.6041465600000000   0.8958534400000000  0.3958534400000000  0.1041465600000000   0.1041465600000000  0.8958534400000000  0.3958534400000000   0.3958534400000000  0.1041465600000000  0.8958534400000000   0.3958534400000000  0.3958534400000000  0.3958534400000000   0.1041465600000000  0.6041465600000000  0.8958534400000000   0.8958534400000000  0.1041465600000000  0.6041465600000000   0.6041465600000000  0.8958534400000000  0.1041465600000000   0.6912009800000001  0.9354398400000000  0.7604796600000000   0.7604796600000000  0.6912009800000001  0.9354398400000000   0.9354398400000000  0.7604796600000000  0.6912009800000001   0.5645601600000000  0.2395203400000000  0.1912009800000000   0.2604796600000000  0.8087990200000000  0.0645601600000000   0.0645601600000000  0.2604796600000000  0.8087990200000000   0.7395203400000000  0.3087990200000000  0.4354398400000000   0.2395203400000000  0.1912009800000000  0.5645601600000000   0.4354398400000000  0.7395203400000000  0.3087990200000000   0.1912009800000000  0.5645601600000000  0.2395203400000000   0.3087990200000000  0.4354398400000000  0.7395203400000000   0.8087990200000000  0.0645601600000000  0.2604796600000000   0.3087990200000000  0.0645601600000000  0.2395203400000000   0.2395203400000000  0.3087990200000000  0.0645601600000000   0.0645601600000000  0.2395203400000000  0.3087990200000000   0.4354398400000000  0.7604796600000000  0.8087990200000000   0.7395203400000000  0.1912009800000000  0.9354398400000000   0.9354398400000000  0.7395203400000000  0.1912009800000000   0.2604796600000000  0.6912009800000001  0.5645601600000000   0.7604796600000000  0.8087990200000000  0.4354398400000000   0.5645601600000000  0.2604796600000000  0.6912009800000001   0.8087990200000000  0.4354398400000000  0.7604796600000000   0.6912009800000001  0.5645601600000000  0.2604796600000000   0.1912009800000000  0.9354398400000000  0.7395203400000000   0.5273352900000000  0.4967070100000000  0.7533496800000000   0.7533496800000000  0.5273352900000000  0.4967070100000000   0.4967070100000000  0.7533496800000000  0.5273352900000000   0.0032929900000000  0.2466503200000000  0.0273352900000000   0.2533496800000000  0.9726647100000000  0.5032929900000001   0.5032929900000001  0.2533496800000000  0.9726647100000000   0.7466503200000000  0.4726647100000000  0.9967070099999999   0.2466503200000000  0.0273352900000000  0.0032929900000000   0.9967070099999999  0.7466503200000000  0.4726647100000000   0.0273352900000000  0.0032929900000000  0.2466503200000000   0.4726647100000000  0.9967070099999999  0.7466503200000000   0.9726647100000000  0.5032929900000001  0.2533496800000000   0.4726647100000000  0.5032929900000001  0.2466503200000000   0.2466503200000000  0.4726647100000000  0.5032929900000001   0.5032929900000001  0.2466503200000000  0.4726647100000000   0.9967070099999999  0.7533496800000000  0.9726647100000000   0.7466503200000000  0.0273352900000000  0.4967070100000000   0.4967070100000000  0.7466503200000000  0.0273352900000000   0.2533496800000000  0.5273352900000000  0.0032929900000000   0.7533496800000000  0.9726647100000000  0.9967070099999999   0.0032929900000000  0.2533496800000000  0.5273352900000000   0.9726647100000000  0.9967070099999999  0.7533496800000000   0.5273352900000000  0.0032929900000000  0.2533496800000000   0.0273352900000000  0.4967070100000000  0.7466503200000000   0.7198541500000000  0.7198541500000000  0.7198541500000000   0.7801458500000000  0.2801458500000000  0.2198541500000000   0.2198541500000000  0.7801458500000000  0.2801458500000000   0.2801458500000000  0.2198541500000000  0.7801458500000000   0.2801458500000000  0.2801458500000000  0.2801458500000000   0.2198541500000000  0.7198541500000000  0.7801458500000000   0.7801458500000000  0.2198541500000000  0.7198541500000000   0.7198541500000000  0.7801458500000000  0.2198541500000000vasp-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