# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fe036c8-a6ef-4f93-9ab1-ce16c2ffbf6b/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 Ba3La2Br12 / P4/mbm (127) / materials id 771951](https://mdr.nims.go.jp/datasets/4824cbeb-8f52-418f-b06d-93d60d9293f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  48</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 = 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/POSCAR-unitcell Ba La Br   1.0    11.9679421999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9679421999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4745713699999996 Ba La Br   6   4  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1812423800000000  0.6812423800000000  0.5000000000000000   0.3187576200000000  0.1812423800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6812423800000000  0.8187576200000000  0.5000000000000000   0.8187576200000000  0.3187576200000000  0.5000000000000000   0.1345591600000000  0.3654408400000000  0.0000000000000000   0.3654408400000000  0.8654408400000000  0.0000000000000000   0.6345591600000000  0.1345591600000000  0.0000000000000000   0.8654408400000000  0.6345591600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2662465400000000   0.0000000000000000  0.5000000000000000  0.7337534600000000   0.0653702300000000  0.2047062000000000  0.2737975500000000   0.0653702300000000  0.2047062000000000  0.7262024499999999   0.1804008700000000  0.6804008699999999  0.0000000000000000   0.2047062000000000  0.9346297700000000  0.2737975500000000   0.2047062000000000  0.9346297700000000  0.7262024499999999   0.2952938000000000  0.4346297700000000  0.2737975500000000   0.2952938000000000  0.4346297700000000  0.7262024499999999   0.3195991300000000  0.1804008700000000  0.0000000000000000   0.4346297700000000  0.7047061999999999  0.2737975500000000   0.4346297700000000  0.7047061999999999  0.7262024499999999   0.5000000000000000  0.0000000000000000  0.7337534600000000   0.5000000000000000  0.0000000000000000  0.2662465400000000   0.5653702300000000  0.2952938000000000  0.2737975500000000   0.5653702300000000  0.2952938000000000  0.7262024499999999   0.6804008699999999  0.8195991300000001  0.0000000000000000   0.7047061999999999  0.5653702300000000  0.2737975500000000   0.7047061999999999  0.5653702300000000  0.7262024499999999   0.7952938000000001  0.0653702300000000  0.2737975500000000   0.7952938000000001  0.0653702300000000  0.7262024499999999   0.8195991300000001  0.3195991300000000  0.0000000000000000   0.9346297700000000  0.7952938000000001  0.2737975500000000   0.9346297700000000  0.7952938000000001  0.7262024499999999vasp-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     2     2     3 0.000 0.000 0.000