# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e000cd0c-3ea4-490c-a529-854b7eac93fd/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 Hg3(SeBr)2 / C2/m (12) / materials id 31075](https://mdr.nims.go.jp/datasets/734c29f0-068f-4123-8596-8f0839af7aee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</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 = 303.165200     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 Se Br Hg   1.0    17.6477323099999985    0.0000000000000000   -0.0303235900000000     0.0000000000000000    9.2566155299999995    0.0000000000000000    -0.1183280400000000    0.0000000000000000    9.8447668400000001 Se Br Hg  16  16  24Direct   0.0197230100000000  0.2298074900000000  0.2546189500000000   0.0197230100000000  0.7701925100000000  0.2546189500000000   0.4802769900000000  0.2701925100000000  0.7453810500000000   0.2643668800000000  0.7695185500000000  0.7452717900000000   0.2356331200000000  0.2695185500000000  0.2547282100000000   0.2356331200000000  0.7304814500000000  0.2547282100000000   0.2643668800000000  0.2304814500000000  0.7452717900000000   0.4802769900000000  0.7298074900000000  0.7453810500000000   0.5197230100000000  0.7298074900000000  0.2546189500000000   0.5197230100000000  0.2701925100000000  0.2546189500000000   0.9802769900000000  0.7701925100000000  0.7453810500000000   0.7643668800000000  0.2695185500000000  0.7452717900000000   0.7356331199999999  0.7695185500000000  0.2547282100000000   0.7356331199999999  0.2304814500000000  0.2547282100000000   0.7643668800000000  0.7304814500000000  0.7452717900000000   0.9802769900000000  0.2298074900000000  0.7453810500000000   0.3774122400000000  0.0000000000000000  0.0174819300000000   0.3723135200000000  0.5000000000000000  0.0224584700000000   0.1276864800000000  0.0000000000000000  0.9775415300000000   0.3836442200000000  0.5000000000000000  0.4974571600000000   0.1163557800000000  0.0000000000000000  0.5025428400000000   0.1241748400000000  0.5000000000000000  0.5273798000000001   0.3758251600000000  0.0000000000000000  0.4726202000000000   0.1225877600000000  0.5000000000000000  0.9825180700000000   0.8774122400000000  0.5000000000000000  0.0174819300000000   0.8723135200000001  0.0000000000000000  0.0224584700000000   0.6276864799999999  0.5000000000000000  0.9775415300000000   0.8836442200000000  0.0000000000000000  0.4974571600000000   0.6163557800000000  0.5000000000000000  0.5025428400000000   0.6241748400000000  0.0000000000000000  0.5273798000000001   0.8758251600000000  0.5000000000000000  0.4726202000000000   0.6225877600000000  0.0000000000000000  0.9825180700000000   0.1220614700000000  0.2256521000000000  0.7016732700000000   0.3779385300000000  0.7256521000000000  0.2983267300000000   0.3779385300000000  0.2743479000000000  0.2983267300000000   0.1220614700000000  0.7743479000000000  0.7016732700000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.2349385100000000  0.0000000000000000   0.0000000000000000  0.7650614900000000  0.0000000000000000   0.0302401600000000  0.5000000000000000  0.2717575500000000   0.4697598400000000  0.0000000000000000  0.7282424500000000   0.2271854900000000  0.0000000000000000  0.2895890100000000   0.2728145100000000  0.5000000000000000  0.7104109900000000   0.6220614700000000  0.7256521000000000  0.7016732700000000   0.8779385300000000  0.2256521000000000  0.2983267300000000   0.8779385300000000  0.7743479000000000  0.2983267300000000   0.6220614700000000  0.2743479000000000  0.7016732700000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7349385100000000  0.0000000000000000   0.5000000000000000  0.2650614900000000  0.0000000000000000   0.5302401600000000  0.0000000000000000  0.2717575500000000   0.9697598400000000  0.5000000000000000  0.7282424500000000   0.7271854900000000  0.5000000000000000  0.2895890100000000   0.7728145100000000  0.0000000000000000  0.7104109900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     1     2     2 0.000 0.000 0.000