# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d29178f7-bfde-49ed-8b61-9c62d9f81885/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 GaBr2 / Pnna (52) / materials id 28384](https://mdr.nims.go.jp/datasets/d1d5d5f2-5b5a-43d4-af58-86f79dfa03a9)

## 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 = 367.498300     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 Ga Br   1.0     7.4186679900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7829122599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9307803499999991 Ga Br   8  16Direct   0.7500000000000000  0.0000000000000000  0.6793156200000000   0.7500000000000000  0.5000000000000000  0.8206843800000000   0.2500000000000000  0.0000000000000000  0.3206843800000000   0.2500000000000000  0.5000000000000000  0.1793156200000000   0.1446522700000000  0.2500000000000000  0.7500000000000000   0.3553477300000000  0.7500000000000000  0.7500000000000000   0.8553477300000000  0.7500000000000000  0.2500000000000000   0.6446522700000000  0.2500000000000000  0.2500000000000000   0.8362149400000000  0.1883814100000000  0.5485236600000001   0.8362149400000000  0.3116185900000000  0.9514763400000000   0.6637850599999999  0.6883814100000001  0.9514763400000000   0.6637850599999999  0.8116185900000000  0.5485236600000001   0.1637850600000000  0.8116185900000000  0.4514763400000000   0.1637850600000000  0.6883814100000001  0.0485236600000000   0.3362149400000000  0.3116185900000000  0.0485236600000000   0.3362149400000000  0.1883814100000000  0.4514763400000000   0.4968939500000000  0.0439935800000000  0.8141792700000000   0.4968939500000000  0.4560064200000000  0.6858207300000000   0.0031060500000000  0.5439935800000000  0.6858207300000000   0.0031060500000000  0.9560064200000000  0.8141792700000000   0.5031060500000000  0.9560064200000000  0.1858207300000000   0.5031060500000000  0.5439935800000000  0.3141792700000000   0.9968939500000000  0.4560064200000000  0.3141792700000000   0.9968939500000000  0.0439935800000000  0.1858207300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     3     2     2 0.000 0.000 0.000