# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4224ff2a-ad1c-48f5-b476-871428ff377f/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 Ba5Si(Br3O2)2 / C2/c (15) / materials id 553884](https://mdr.nims.go.jp/datasets/0285ad44-68cd-44fa-a4f3-4afc44880938)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ba Si Br O   1.0     9.7177280600000007    0.0000000000000000   -0.0299414400000000     0.0000000000000000   15.1525038199999997    0.0000000000000000    -3.0603509099999999    0.0000000000000000   11.6210840500000003 Ba Si Br O  20   4  24  16Direct   0.4487071100000000  0.8772029200000000  0.0163148800000000   0.5000000000000000  0.7082381900000000  0.7500000000000000   0.8399010700000000  0.9240066600000000  0.8650098600000000   0.1600989300000000  0.0759933400000000  0.1349901400000000   0.4487071100000000  0.1227970800000000  0.5163148799999999   0.1600989300000000  0.9240066600000000  0.6349901400000000   0.5000000000000000  0.2917618100000000  0.2500000000000000   0.5512928900000000  0.1227970800000000  0.9836851200000000   0.8399010700000000  0.0759933400000000  0.3650098600000000   0.5512928900000000  0.8772029200000000  0.4836851200000000   0.9487071100000000  0.3772029200000000  0.0163148800000000   0.0000000000000000  0.2082381900000000  0.7500000000000000   0.3399010700000000  0.4240066600000000  0.8650098600000000   0.6600989300000000  0.5759933400000000  0.1349901400000000   0.9487071100000000  0.6227970800000000  0.5163148799999999   0.6600989300000000  0.4240066600000000  0.6349901400000000   0.0000000000000000  0.7917618100000000  0.2500000000000000   0.0512928900000000  0.6227970800000000  0.9836851200000000   0.3399010700000000  0.5759933400000000  0.3650098600000000   0.0512928900000000  0.3772029200000000  0.4836851200000000   0.5000000000000000  0.9243982800000000  0.7500000000000000   0.5000000000000000  0.0756017200000000  0.2500000000000000   0.0000000000000000  0.4243982800000000  0.7500000000000000   0.0000000000000000  0.5756017200000000  0.2500000000000000   0.5000000000000000  0.7427943200000000  0.2500000000000000   0.3678084300000000  0.6495832200000000  0.9511754800000000   0.8148458300000000  0.9677591200000000  0.1322830700000000   0.8148458300000000  0.0322408800000000  0.6322830699999999   0.6321915700000000  0.6495832200000000  0.5488245199999999   0.6321915700000000  0.3504167800000000  0.0488245200000000   0.1851541700000000  0.0322408800000000  0.8677169300000001   0.5000000000000000  0.2572056800000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.3678084300000000  0.3504167800000000  0.4511754800000000   0.1851541700000000  0.9677591200000000  0.3677169300000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.2427943200000000  0.2500000000000000   0.8678084300000000  0.1495832200000000  0.9511754800000000   0.3148458300000000  0.4677591200000000  0.1322830700000000   0.3148458300000000  0.5322408800000000  0.6322830699999999   0.1321915700000000  0.1495832200000000  0.5488245199999999   0.1321915700000000  0.8504167800000000  0.0488245200000000   0.6851541700000000  0.5322408800000000  0.8677169300000001   0.0000000000000000  0.7572056800000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.8678084300000000  0.8504167800000000  0.4511754800000000   0.6851541700000000  0.4677591200000000  0.3677169300000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.3809166800000000  0.1412033200000000  0.2849089700000000   0.5770297600000001  0.0198969000000000  0.3671072100000000   0.3809166800000000  0.8587966800000000  0.7849089700000000   0.5770297600000001  0.9801031000000000  0.8671072100000000   0.4229702400000000  0.9801031000000000  0.6328927900000000   0.6190833200000000  0.8587966800000000  0.7150910300000000   0.4229702400000000  0.0198969000000000  0.1328927900000000   0.6190833200000000  0.1412033200000000  0.2150910300000000   0.8809166800000000  0.6412033200000000  0.2849089700000000   0.0770297600000000  0.5198969000000000  0.3671072100000000   0.8809166800000000  0.3587966800000000  0.7849089700000000   0.0770297600000000  0.4801031000000000  0.8671072100000000   0.9229702399999999  0.4801031000000000  0.6328927900000000   0.1190833200000000  0.3587966800000000  0.7150910300000000   0.9229702399999999  0.5198969000000000  0.1328927900000000   0.1190833200000000  0.6412033200000000  0.2150910300000000vasp-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     1     2 0.000 0.000 0.000