# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48c15ecb-e432-42af-b39b-bda415f34aa8/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 BaBr2 / Pnma (62) / materials id 27456](https://mdr.nims.go.jp/datasets/c3f0dc07-f101-4fd5-8a4b-c1164f84939c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Ba   1.0     8.1911533599999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9238374800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8849241899999996 Br Ba   8   4Direct   0.0281382600000000  0.7500000000000000  0.3305181700000000   0.9718617400000000  0.2500000000000000  0.6694818300000001   0.5281382600000000  0.7500000000000000  0.1694818300000000   0.4718617400000000  0.2500000000000000  0.8305181699999999   0.3570483400000000  0.2500000000000000  0.4298497100000000   0.6429516600000000  0.7500000000000000  0.5701502899999999   0.8570483400000000  0.2500000000000000  0.0701502900000000   0.1429516600000000  0.7500000000000000  0.9298497100000001   0.2474487000000000  0.7500000000000000  0.6180189200000000   0.7525513000000000  0.2500000000000000  0.3819810800000000   0.7474487000000001  0.7500000000000000  0.8819810800000000   0.2525513000000000  0.2500000000000000  0.1180189200000000vasp-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     2     4     2 0.000 0.000 0.000