# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59603b19-3c52-4a74-8204-5f5a9ae2be49/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 Pb9(Br5O2)2 / P4/n (85) / materials id 28041](https://mdr.nims.go.jp/datasets/ce8f3529-c87c-4799-8062-1158d725f057)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  36</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 = 520.000000     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 O Br Pb   1.0    12.2208207600000005    0.0000000200000000    0.0000000000000000    -0.0000000200000000   12.2208207600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3016380299999994 O Br Pb   8  20  18Direct   0.5434174500000000  0.6102789300000000  0.6270583800000000   0.8897210700000000  0.0434174500000000  0.6270583800000000   0.1102789300000000  0.9565825500000000  0.6270583800000000   0.4565825500000000  0.3897210700000000  0.6270583800000000   0.9565825500000000  0.8897210700000000  0.3729416200000000   0.6102789300000000  0.4565825500000000  0.3729416200000000   0.3897210700000000  0.5434174500000000  0.3729416200000000   0.0434174500000000  0.1102789300000000  0.3729416200000000   0.0000000000000000  0.5000000000000000  0.1224495000000000   0.5000000000000000  0.0000000000000000  0.8775505000000000   0.1862456000000000  0.3790268100000000  0.4146851400000000   0.1209731900000000  0.6862456000000000  0.4146851400000000   0.8790268100000000  0.3137544000000000  0.4146851400000000   0.8137544000000000  0.6209731900000000  0.4146851400000000   0.3137544000000000  0.1209731900000000  0.5853148600000000   0.3790268100000000  0.8137544000000000  0.5853148600000000   0.6209731900000000  0.1862456000000000  0.5853148600000000   0.6862456000000000  0.8790268100000000  0.5853148600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7078282100000000  0.8744259900000000  0.1232748900000000   0.6255740100000000  0.2078282100000000  0.1232748900000000   0.3744259900000000  0.7921717900000000  0.1232748900000000   0.2921717900000000  0.1255740100000000  0.1232748900000000   0.7921717900000000  0.6255740100000000  0.8767251100000000   0.8744259900000000  0.2921717900000000  0.8767251100000000   0.1255740100000000  0.7078282100000000  0.8767251100000000   0.2078282100000000  0.3744259900000000  0.8767251100000000   0.0000000000000000  0.5000000000000000  0.7888615500000000   0.5000000000000000  0.0000000000000000  0.2111384500000000   0.5717141400000000  0.7428635299999999  0.8141503200000000   0.7571364700000001  0.0717141400000000  0.8141503200000000   0.2428635300000000  0.9282858600000000  0.8141503200000000   0.4282858600000000  0.2571364700000000  0.8141503200000000   0.9282858600000000  0.7571364700000001  0.1858496800000000   0.7428635299999999  0.4282858600000000  0.1858496800000000   0.2571364700000000  0.5717141400000000  0.1858496800000000   0.0717141400000000  0.2428635300000000  0.1858496800000000   0.3586985900000000  0.5520509600000000  0.6465671700000000   0.9479490400000000  0.8586985900000000  0.6465671700000000   0.0520509600000000  0.1413014100000000  0.6465671700000000   0.6413014100000001  0.4479490400000000  0.6465671700000000   0.1413014100000000  0.9479490400000000  0.3534328300000000   0.5520509600000000  0.6413014100000001  0.3534328300000000   0.4479490400000000  0.3586985900000000  0.3534328300000000   0.8586985900000000  0.0520509600000000  0.3534328300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2 0.000 0.000 0.000