# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6912e665-818e-4dfc-a47d-1f0d9cf0fd7a/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 ZnBr2 / I4_1/acd (142) / materials id 647579](https://mdr.nims.go.jp/datasets/3c4a34cf-a790-442f-a34f-8f21ac8fd77e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</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 = 359.739900     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 Zn Br   1.0    11.5649244099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5649244099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.4238004699999998 Zn Br  32  64Direct   0.3746023600000000  0.3934340000000000  0.5628651400000000   0.6065659999999999  0.1253976400000000  0.3128651400000000   0.8746023600000000  0.1065660000000000  0.5628651400000000   0.8934340000000001  0.6253976400000000  0.3128651400000000   0.3746023600000000  0.1065660000000000  0.1871348600000000   0.8934340000000001  0.8746023600000000  0.4371348600000000   0.6253976400000000  0.8934340000000001  0.1871348600000000   0.1065660000000000  0.1253976400000000  0.4371348600000000   0.6253976400000000  0.6065659999999999  0.5628651400000000   0.3934340000000000  0.8746023600000000  0.3128651400000000   0.1253976400000000  0.6065659999999999  0.1871348600000000   0.3934340000000000  0.6253976400000000  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0.7500000000000000  0.7281118799999999  0.6250000000000000   0.0000000000000000  0.5000000000000000  0.1183791200000000   0.2281118800000000  0.7500000000000000  0.8750000000000000   0.7281118799999999  0.7500000000000000  0.8750000000000000   0.2500000000000000  0.2718881200000000  0.6250000000000000   0.2568245600000000  0.4818794000000000  0.9996398000000000   0.0181206000000000  0.2431754400000000  0.0003602000000000   0.0000000000000000  0.5000000000000000  0.8816208800000001   0.2568245600000000  0.0181206000000000  0.7503602000000000   0.5181206000000000  0.2431754400000000  0.7496398000000000   0.4818794000000000  0.7568245600000000  0.7496398000000000   0.5000000000000000  0.0000000000000000  0.8816208800000001   0.7568245600000000  0.4818794000000000  0.7503602000000000   0.2500000000000000  0.7718881200000001  0.6250000000000000   0.0000000000000000  0.0000000000000000  0.8683791199999999   0.0181206000000000  0.2568245600000000  0.7496398000000000   0.2718881200000000  0.2500000000000000  0.8750000000000000   0.5000000000000000  0.5000000000000000  0.8683791199999999   0.2431754400000000  0.9818794000000000  0.9996398000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1 0.000 0.000 0.000