# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f38e49d-d212-4490-9c02-b361df608dcf/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 PbBr2 / Pnma (62) / materials id 28077](https://mdr.nims.go.jp/datasets/8678c279-a571-4148-ac08-f06429b623d0)

## 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>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Br Pb   1.0     7.9225424799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6738688399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5552747100000008 Br Pb   8   4Direct   0.5150674000000000  0.2500000000000000  0.3391977500000000   0.4849326000000000  0.7500000000000000  0.6608022499999999   0.0150674000000000  0.2500000000000000  0.1608022500000000   0.9849326000000000  0.7500000000000000  0.8391977500000000   0.3588010400000000  0.7500000000000000  0.0821401000000000   0.6411989600000000  0.2500000000000000  0.9178599000000001   0.8588010400000000  0.7500000000000000  0.4178599000000000   0.1411989600000000  0.2500000000000000  0.5821400999999999   0.7341992500000001  0.2500000000000000  0.5898360600000000   0.2658007500000000  0.7500000000000000  0.4101639400000000   0.2341992500000000  0.2500000000000000  0.9101639400000000   0.7658007500000000  0.7500000000000000  0.0898360600000000vasp-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