# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06a16ca8-e7cd-4904-a154-203669489c0f/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 Pb4SeBr6 / Cm (8) / materials id 630927](https://mdr.nims.go.jp/datasets/4ee14f8f-dd76-4931-85ae-a437deaf6bb3)

## 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>  12</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  72</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 Se Br   1.0    17.9314408800000002    0.0000000000000000    0.2529459600000000     0.0000000000000000    4.3109600800000001    0.0000000000000000    -4.9695493500000003    0.0000000000000000    8.4300631999999993 Pb Se Br   8   2  12Direct   0.0099908000000000  0.0000000000000000  0.0088762900000000   0.7611902200000000  0.5000000000000000  0.0190124200000000   0.0019724600000000  0.5000000000000000  0.5276580000000000   0.2727431600000000  0.5000000000000000  0.5487310399999998   0.5099908000000000  0.5000000000000000  0.0088762900000000   0.2611902200000000  0.0000000000000000  0.0190124200000000   0.5019724600000000  0.0000000000000000  0.5276580000000000   0.7727431600000000  0.0000000000000000  0.5487310399999998   0.9748381300000000  0.0000000000000000  0.6893843600000000   0.4748381300000000  0.5000000000000000  0.6893843600000000   0.3660833400000000  0.0000000000000000  0.8441042900000000   0.6395593600000000  0.0000000000000000  0.0899441500000000   0.1261379800000000  0.0000000000000000  0.4233157800000000   0.8934989200000000  0.0000000000000000  0.1829300200000000   0.8077846700000000  0.5000000000000000  0.3713747500000000   0.1886369300000000  0.5000000000000000  0.7693098700000001   0.8660833400000000  0.5000000000000000  0.8441042900000000   0.1395593600000000  0.5000000000000000  0.0899441500000000   0.6261379800000000  0.5000000000000000  0.4233157800000000   0.3934989200000000  0.5000000000000000  0.1829300200000000   0.3077846700000000  0.0000000000000000  0.3713747500000000   0.6886369299999999  0.0000000000000000  0.7693098700000001vasp-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     1     5     2 0.000 0.000 0.000