# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/722f3434-e00c-4ec6-9cfd-7786bfe8e5b6/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 LaBr3 / P6_3/m (176) / materials id 23263](https://mdr.nims.go.jp/datasets/76336d03-aa15-453a-b76f-7baa0e0fb6f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 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>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 285.079600     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 = 285.079600     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 La   1.0     7.9164377600000000    0.0000000000000000    0.0000000000000000    -3.9582188800000000    6.8558362099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4498727000000002 Br La   6   2Direct   0.6144878600000000  0.7002444200000000  0.7500000000000000   0.9142434400000000  0.6144878600000000  0.2500000000000000   0.3855121400000000  0.2997555800000000  0.2500000000000000   0.0857565600000000  0.3855121400000000  0.7500000000000000   0.2997555800000000  0.9142434400000000  0.7500000000000000   0.7002444200000000  0.0857565600000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     4 0.000 0.000 0.000