# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9911e79a-240c-4daa-a0c0-d22f8a021500/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 Hg3AsBrO4 / P2_13 (198) / materials id 558945](https://mdr.nims.go.jp/datasets/d470bc4f-bd6c-4aa8-86f4-57bf137a55f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 As Br O   1.0     8.5100854199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5100854199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5100854199999993 Hg As Br O  12   4   4  16Direct   0.8978457500000000  0.8556286399999999  0.5544870600000000   0.1443713600000000  0.0544870600000000  0.6021542500000000   0.3978457500000000  0.6443713600000001  0.4455129400000000   0.3556286400000000  0.9455129400000000  0.1021542500000000   0.0544870600000000  0.6021542500000000  0.1443713600000000   0.6021542500000000  0.1443713600000000  0.0544870600000000   0.9455129400000000  0.1021542500000000  0.3556286400000000   0.5544870600000000  0.8978457500000000  0.8556286399999999   0.6443713600000001  0.4455129400000000  0.3978457500000000   0.4455129400000000  0.3978457500000000  0.6443713600000001   0.8556286399999999  0.5544870600000000  0.8978457500000000   0.1021542500000000  0.3556286400000000  0.9455129400000000   0.5196977100000000  0.0196977100000000  0.4803022900000000   0.4803022900000000  0.5196977100000000  0.0196977100000000   0.9803022900000000  0.9803022900000000  0.9803022900000000   0.0196977100000000  0.4803022900000000  0.5196977100000000   0.2629781800000000  0.7629781800000000  0.7370218200000000   0.2370218200000000  0.2370218200000000  0.2370218200000000   0.7629781800000000  0.7370218200000000  0.2629781800000000   0.7370218200000000  0.2629781800000000  0.7629781800000000   0.6008873299999999  0.3975921500000000  0.1271975300000000   0.8975921500000000  0.3728024700000000  0.3991126700000000   0.6024078500000001  0.6271975300000000  0.8991126700000001   0.1024078500000000  0.8728024700000000  0.1008873300000000   0.1008873300000000  0.1024078500000000  0.8728024700000000   0.6340538200000000  0.1340538200000000  0.3659461800000000   0.3991126700000000  0.8975921500000000  0.3728024700000000   0.8991126700000001  0.6024078500000001  0.6271975300000000   0.8659461800000000  0.8659461800000000  0.8659461800000000   0.1340538200000000  0.3659461800000000  0.6340538200000000   0.3659461800000000  0.6340538200000000  0.1340538200000000   0.3728024700000000  0.3991126700000000  0.8975921500000000   0.1271975300000000  0.6008873299999999  0.3975921500000000   0.8728024700000000  0.1008873300000000  0.1024078500000000   0.6271975300000000  0.8991126700000001  0.6024078500000001   0.3975921500000000  0.1271975300000000  0.6008873299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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