# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e43f9654-f378-4415-a89c-4adc5e32948a/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 CdHg6(As2Br3)2 / Pa-3 (205) / materials id 567910](https://mdr.nims.go.jp/datasets/0862fdef-b947-4ca0-8bef-ad1d52b4ef52)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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>  24</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 = 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 Cd Hg As Br   1.0    12.3924276500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3924276500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3924276500000001 Cd Hg As Br   4  24  16  24Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7142334500000000  0.7204099300000000  0.4765447700000000   0.2204099300000000  0.0234552300000000  0.2857665500000000   0.9765447700000000  0.7142334500000000  0.7795900700000000   0.7857665500000000  0.2795900700000000  0.9765447700000000   0.5234552299999999  0.2857665500000000  0.2795900700000000   0.7795900700000000  0.9765447700000000  0.7142334500000000   0.0234552300000000  0.2142334500000000  0.7204099300000000   0.4765447700000000  0.7857665500000000  0.2204099300000000   0.2204099300000000  0.4765447700000000  0.7857665500000000   0.4765447700000000  0.7142334500000000  0.7204099300000000   0.7857665500000000  0.2204099300000000  0.4765447700000000   0.2857665500000000  0.2795900700000000  0.5234552299999999   0.0234552300000000  0.2857665500000000  0.2204099300000000   0.9765447700000000  0.7857665500000000  0.2795900700000000   0.7795900700000000  0.5234552299999999  0.2142334500000000   0.2795900700000000  0.5234552299999999  0.2857665500000000   0.2857665500000000  0.2204099300000000  0.0234552300000000   0.2795900700000000  0.9765447700000000  0.7857665500000000   0.5234552299999999  0.2142334500000000  0.7795900700000000   0.2142334500000000  0.7204099300000000  0.0234552300000000   0.7204099300000000  0.4765447700000000  0.7142334500000000   0.7142334500000000  0.7795900700000000  0.9765447700000000   0.2142334500000000  0.7795900700000000  0.5234552299999999   0.7204099300000000  0.0234552300000000  0.2142334500000000   0.8292477900000000  0.1707522100000000  0.6707522100000001   0.7833057200000000  0.7166942800000000  0.2833057200000000   0.8292477900000000  0.3292477900000000  0.1707522100000000   0.1707522100000000  0.6707522100000001  0.8292477900000000   0.3292477900000000  0.1707522100000000  0.8292477900000000   0.3292477900000000  0.3292477900000000  0.3292477900000000   0.2166942800000000  0.2833057200000000  0.7166942800000000   0.7166942800000000  0.2166942800000000  0.2833057200000000   0.1707522100000000  0.8292477900000000  0.3292477900000000   0.6707522100000001  0.8292477900000000  0.1707522100000000   0.7833057200000000  0.7833057200000000  0.7833057200000000   0.2166942800000000  0.2166942800000000  0.2166942800000000   0.2833057200000000  0.7833057200000000  0.7166942800000000   0.7166942800000000  0.2833057200000000  0.7833057200000000   0.6707522100000001  0.6707522100000001  0.6707522100000001   0.2833057200000000  0.7166942800000000  0.2166942800000000   0.0323603000000000  0.2192617400000000  0.9616574000000000   0.7807382600000000  0.4616574000000000  0.4676397000000000   0.9676397000000000  0.7807382600000000  0.0383426000000000   0.5323603000000000  0.2807382600000000  0.0383426000000000   0.9676397000000000  0.7192617400000000  0.5383426000000000   0.2807382600000000  0.4616574000000000  0.0323603000000000   0.0383426000000000  0.5323603000000000  0.2807382600000000   0.4616574000000000  0.0323603000000000  0.2807382600000000   0.7807382600000000  0.0383426000000000  0.9676397000000000   0.5383426000000000  0.5323603000000000  0.2192617400000000   0.7192617400000000  0.9616574000000000  0.4676397000000000   0.2192617400000000  0.9616574000000000  0.0323603000000000   0.4616574000000000  0.4676397000000000  0.7807382600000000   0.2807382600000000  0.0383426000000000  0.5323603000000000   0.9616574000000000  0.0323603000000000  0.2192617400000000   0.0323603000000000  0.2807382600000000  0.4616574000000000   0.5383426000000000  0.9676397000000000  0.7192617400000000   0.7192617400000000  0.5383426000000000  0.9676397000000000   0.2192617400000000  0.5383426000000000  0.5323603000000000   0.5323603000000000  0.2192617400000000  0.5383426000000000   0.9616574000000000  0.4676397000000000  0.7192617400000000   0.0383426000000000  0.9676397000000000  0.7807382600000000   0.4676397000000000  0.7807382600000000  0.4616574000000000   0.4676397000000000  0.7192617400000000  0.9616574000000000vasp-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