# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71f4f0dc-b5bd-4c86-92cb-b910572c3c9d/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 BaLaBr5 / P2_1/m (11) / materials id 754494](https://mdr.nims.go.jp/datasets/5c213e6c-1ee9-4693-8aed-e7bf1283ef88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     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>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  60</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/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 Ba La Br   1.0     7.9062862899999997    0.0000000000000000    0.0211312900000000     0.0000000000000000    4.6016399999999997    0.0000000000000000    -0.2829794600000000    0.0000000000000000   13.6960881800000003 Ba La Br   2   2  10Direct   0.9499236200000000  0.7500000000000000  0.1564629800000000   0.0500763800000000  0.2500000000000000  0.8435370200000000   0.5704554800000000  0.2500000000000000  0.3504586600000000   0.4295445200000000  0.7500000000000000  0.6495413400000001   0.9393529500000000  0.2500000000000000  0.3376265600000000   0.8280831900000000  0.7500000000000000  0.9318094200000000   0.6850381300000000  0.7500000000000000  0.4820849300000000   0.6384777699999999  0.2500000000000000  0.1442538800000000   0.6471871700000000  0.2500000000000000  0.7084547800000001   0.3528128300000000  0.7500000000000000  0.2915452200000000   0.3615222300000000  0.7500000000000000  0.8557461200000001   0.3149618700000000  0.2500000000000000  0.5179150699999999   0.1719168100000000  0.2500000000000000  0.0681905800000000   0.0606470500000000  0.7500000000000000  0.6623734400000000vasp-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     4     1 0.000 0.000 0.000