# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a7cf4fd-c69d-4c74-9092-10993bd51472/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 InBr2 / Pnna (52) / materials id 568108](https://mdr.nims.go.jp/datasets/464c62f5-248b-4259-a260-b2c46a52f592)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Br   1.0     7.8254198700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1359733300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2881341800000001 In Br   8  16Direct   0.2500000000000000  0.0000000000000000  0.3204397300000000   0.8284560500000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.6795602700000001   0.1715439500000000  0.2500000000000000  0.7500000000000000   0.6715439500000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.8204397300000000   0.3284560500000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.1795602700000000   0.9926516399999999  0.4525876800000000  0.3203955600000000   0.0073483600000000  0.5474123200000001  0.6796044400000000   0.4926516400000000  0.0474123200000000  0.8203955600000000   0.3464356500000000  0.3061180400000000  0.0442594700000000   0.0073483600000000  0.9525876800000000  0.8203955600000000   0.8464356500000000  0.3061180400000000  0.9557405300000000   0.3464356500000000  0.1938819600000000  0.4557405300000000   0.8464356500000000  0.1938819600000000  0.5442594700000001   0.1535643500000000  0.8061180400000000  0.4557405300000000   0.4926516400000000  0.4525876800000000  0.6796044400000000   0.6535643500000000  0.8061180400000000  0.5442594700000001   0.9926516399999999  0.0474123200000000  0.1796044400000000   0.1535643500000000  0.6938819600000000  0.0442594700000000   0.5073483600000002  0.5474123200000001  0.3203955600000000   0.6535643500000000  0.6938819600000000  0.9557405300000000   0.5073483600000002  0.9525876800000000  0.1796044400000000vasp-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