# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c2cb9c2-2812-4051-9c3d-78a028f82f3b/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 PbIBr / Pnma (62) / materials id 571465](https://mdr.nims.go.jp/datasets/4505c39c-97f8-4da7-b398-4e8222451f4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 = 309.185500     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 Pb I Br   1.0     8.5150499899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3737226400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4396204200000007 Pb I Br   4   4   4Direct   0.1688128900000000  0.7500000000000000  0.1541801200000000   0.8311871100000000  0.2500000000000000  0.8458198800000000   0.3311871100000000  0.2500000000000000  0.6541801199999999   0.6688128900000000  0.7500000000000000  0.3458198800000000   0.9956966000000000  0.2500000000000000  0.3288288300000000   0.5043034000000000  0.7500000000000000  0.8288288300000000   0.0043034000000000  0.7500000000000000  0.6711711700000000   0.4956966000000000  0.2500000000000000  0.1711711700000000   0.3404546000000000  0.7500000000000000  0.4464554000000000   0.6595454000000001  0.2500000000000000  0.5535445999999999   0.8404545999999999  0.7500000000000000  0.0535446000000000   0.1595454000000000  0.2500000000000000  0.9464553999999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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