# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4df14ba7-5748-4b09-ac05-f0702bc0723a/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 Br / Cmce (64) / materials id 23154](https://mdr.nims.go.jp/datasets/8ded546c-05e8-4147-aca1-26a45b5cf568)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 128</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 = 281.170500     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 = 281.170500     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 Br   1.0     7.1785143099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9994394700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5715474599999997 Br   8Direct   0.0000000000000000  0.8468843900000000  0.1203133000000000   0.0000000000000000  0.6531156100000000  0.6203133000000001   0.0000000000000000  0.3468843900000000  0.3796867000000000   0.0000000000000000  0.1531156100000000  0.8796867000000000   0.5000000000000000  0.3468843900000000  0.1203133000000000   0.5000000000000000  0.1531156100000000  0.6203133000000001   0.5000000000000000  0.8468843900000000  0.3796867000000000   0.5000000000000000  0.6531156100000000  0.8796867000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     5     2 0.000 0.000 0.000