# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1ce8770-457a-4e67-b3b0-2350e3033e80/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 BaBrCl / Pnma (62) / materials id 28049](https://mdr.nims.go.jp/datasets/2d867b30-0edd-4021-bbf5-252d1211ebe1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Br Cl   1.0     7.9373863800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9294740199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0204550099999992 Ba Br Cl   4   4   4Direct   0.7708105100000000  0.7500000000000000  0.0984913100000000   0.2291894900000000  0.2500000000000000  0.9015086900000000   0.2708105100000000  0.7500000000000000  0.4015086900000000   0.7291894900000000  0.2500000000000000  0.5984913100000000   0.8593031000000000  0.7500000000000000  0.4125792300000000   0.1406969000000000  0.2500000000000000  0.5874207700000000   0.3593031000000000  0.7500000000000000  0.0874207700000000   0.6406969000000000  0.2500000000000000  0.9125792300000000   0.9950412800000000  0.7500000000000000  0.8465742500000000   0.0049587200000000  0.2500000000000000  0.1534257500000000   0.4950412800000000  0.7500000000000000  0.6534257500000000   0.5049587200000001  0.2500000000000000  0.3465742500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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