# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4507cb9a-bc11-4966-82fa-640a4783c976/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 BaPb2BrF5 / P4/nmm (129) / materials id 554116](https://mdr.nims.go.jp/datasets/7c4b1238-9fbb-4b40-b60d-6d7249b6b200)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Ba Pb Br F   1.0     5.9069725599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9069725599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6273552400000000 Ba Pb Br F   2   4   2  10Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.3266659000000000   0.5000000000000000  0.0000000000000000  0.6733340999999999   0.5000000000000000  0.0000000000000000  0.2795990600000000   0.0000000000000000  0.5000000000000000  0.7204009400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.9606949600000000   0.2657817800000000  0.2342182200000000  0.8109737800000000   0.2342182200000000  0.2657817800000000  0.1890262200000000   0.5000000000000000  0.0000000000000000  0.0393050400000000   0.7342182200000000  0.7657817800000000  0.8109737800000000   0.2342182200000000  0.7342182200000000  0.1890262200000000   0.2657817800000000  0.7657817800000000  0.8109737800000000   0.7342182200000000  0.2342182200000000  0.8109737800000000   0.7657817800000000  0.2657817800000000  0.1890262200000000   0.7657817800000000  0.7342182200000000  0.1890262200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000