# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c0cf779-af8c-49eb-8a08-06584125d0d2/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 In7Br9 / Pa-3 (205) / materials id 28988](https://mdr.nims.go.jp/datasets/dd0c85ec-ef06-494a-8a37-d5af8fc3bbd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  28</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 Br In   1.0    12.3642751299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3642751299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3642751299999993 Br In  36  28Direct   0.4454896700000000  0.7046236200000000  0.9502149900000000   0.9454896699999999  0.7953763800000000  0.0497850100000000   0.5545103300000001  0.2046236200000000  0.5497850100000000   0.7953763800000000  0.0497850100000000  0.9454896699999999   0.5497850100000000  0.5545103300000001  0.2046236200000000   0.0497850100000000  0.9454896699999999  0.7953763800000000   0.7046236200000000  0.9502149900000000  0.4454896700000000   0.9502149900000000  0.4454896700000000  0.7046236200000000   0.2046236200000000  0.5497850100000000  0.5545103300000001   0.2953763800000000  0.4502149900000000  0.0545103300000000   0.4502149900000000  0.0545103300000000  0.2953763800000000   0.0545103300000000  0.2953763800000000  0.4502149900000000   0.5545103300000001  0.2953763800000000  0.0497850100000000   0.0545103300000000  0.2046236200000000  0.9502149900000000   0.4454896700000000  0.7953763800000000  0.4502149900000000   0.3285200900000000  0.1714799100000000  0.8285200900000000   0.2046236200000000  0.9502149900000000  0.0545103300000000   0.9502149900000000  0.0545103300000000  0.2046236200000000   0.2953763800000000  0.0497850100000000  0.5545103300000001   0.0497850100000000  0.5545103300000001  0.2953763800000000   0.7953763800000000  0.4502149900000000  0.4454896700000000   0.7046236200000000  0.5497850100000000  0.9454896699999999   0.5497850100000000  0.9454896699999999  0.7046236200000000   0.9454896699999999  0.7046236200000000  0.5497850100000000   0.6714799100000000  0.8285200900000000  0.1714799100000000   0.8285200900000000  0.1714799100000000  0.6714799100000000   0.1714799100000000  0.6714799100000000  0.8285200900000000   0.3285200900000000  0.3285200900000000  0.3285200900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6714799100000000  0.6714799100000000  0.6714799100000000   0.8285200900000000  0.3285200900000000  0.1714799100000000   0.1714799100000000  0.8285200900000000  0.3285200900000000   0.4502149900000000  0.4454896700000000  0.7953763800000000   0.3181227300000000  0.9269885300000000  0.8238694600000001   0.8181227300000000  0.5730114700000000  0.1761305400000000   0.6818772700000000  0.4269885300000000  0.6761305399999999   0.5730114700000000  0.1761305400000000  0.8181227300000000   0.6761305399999999  0.6818772700000000  0.4269885300000000   0.1761305400000000  0.8181227300000000  0.5730114700000000   0.9269885300000000  0.8238694600000001  0.3181227300000000   0.8238694600000001  0.3181227300000000  0.9269885300000000   0.4269885300000000  0.6761305399999999  0.6818772700000000   0.0730114700000000  0.3238694600000000  0.1818772700000000   0.3238694600000000  0.1818772700000000  0.0730114700000000   0.1818772700000000  0.0730114700000000  0.3238694600000000   0.6818772700000000  0.0730114700000000  0.1761305400000000   0.1818772700000000  0.4269885300000000  0.8238694600000001   0.3181227300000000  0.5730114700000000  0.3238694600000000   0.4269885300000000  0.8238694600000001  0.1818772700000000   0.3238694600000000  0.3181227300000000  0.5730114700000000   0.8238694600000001  0.1818772700000000  0.4269885300000000   0.0730114700000000  0.1761305400000000  0.6818772700000000   0.1761305400000000  0.6818772700000000  0.0730114700000000   0.5730114700000000  0.3238694600000000  0.3181227300000000   0.9269885300000000  0.6761305399999999  0.8181227300000000   0.6761305399999999  0.8181227300000000  0.9269885300000000   0.8181227300000000  0.9269885300000000  0.6761305399999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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