# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91d66ca3-f343-4fe8-9564-8e97a318f84d/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 Hg2As3Br / C2/c (15) / materials id 28899](https://mdr.nims.go.jp/datasets/d27ccd46-1a5d-4771-872b-56cbb2c55e8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell As Br Hg   1.0     8.1197805800000005    0.0000000000000000   -0.0654253400000000     0.0000000000000000    9.2850704299999993    0.0000000000000000    -1.2819965400000000    0.0000000000000000    7.9922813499999998 As Br Hg  12   4   8Direct   0.8699952800000000  0.9382196500000000  0.0112502300000000   0.1300047200000000  0.9382196500000000  0.4887497700000000   0.1300047200000000  0.0617803500000000  0.9887497700000000   0.5000000000000000  0.7068081700000000  0.7500000000000000   0.5000000000000000  0.2931918300000000  0.2500000000000000   0.8699952800000000  0.0617803500000000  0.5112502300000000   0.3699952800000000  0.4382196500000000  0.0112502300000000   0.6300047200000001  0.4382196500000000  0.4887497700000000   0.6300047200000001  0.5617803500000000  0.9887497700000000   0.0000000000000000  0.2068081700000000  0.7500000000000000   0.0000000000000000  0.7931918300000000  0.2500000000000000   0.3699952800000000  0.5617803500000000  0.5112502300000000   0.5000000000000000  0.1355809500000000  0.7500000000000000   0.5000000000000000  0.8644190500000000  0.2500000000000000   0.0000000000000000  0.6355809500000000  0.7500000000000000   0.0000000000000000  0.3644190500000000  0.2500000000000000   0.7239427400000000  0.8682608500000000  0.6558061300000000   0.2760572600000000  0.8682608500000000  0.8441938700000000   0.7239427400000000  0.1317391500000000  0.1558061300000000   0.2760572600000000  0.1317391500000000  0.3441938700000000   0.2239427400000000  0.3682608500000000  0.6558061300000000   0.7760572600000000  0.3682608500000000  0.8441938700000000   0.2239427400000000  0.6317391500000000  0.1558061300000000   0.7760572600000000  0.6317391500000000  0.3441938700000000vasp-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