# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a611d83-6a84-42eb-b7c4-06472bd0ad7a/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 Te6Br2O11 / Cmcm (63) / materials id 29251](https://mdr.nims.go.jp/datasets/f6200e5a-6eed-471b-af7d-2d4c7575e5b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Br Te   1.0    11.6251840699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8453612699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5392923500000002 O Br Te  44   8  24Direct   0.0000000000000000  0.0597249800000000  0.2500000000000000   0.0000000000000000  0.9402750200000000  0.7500000000000000   0.6229683900000000  0.4296437200000000  0.9059191600000001   0.3770316100000000  0.5703562799999999  0.4059191600000000   0.3770316100000000  0.4296437200000000  0.5940808399999999   0.6229683900000000  0.5703562799999999  0.0940808400000000   0.3770316100000000  0.5703562799999999  0.0940808400000000   0.6229683900000000  0.4296437200000000  0.5940808399999999   0.6229683900000000  0.5703562799999999  0.4059191600000000   0.3770316100000000  0.4296437200000000  0.9059191600000001   0.8461796699999999  0.3336985200000000  0.9622212800000000   0.1538203300000000  0.6663014800000000  0.4622212800000000   0.1538203300000000  0.3336985200000000  0.5377787199999999   0.8461796699999999  0.6663014800000000  0.0377787200000000   0.1538203300000000  0.6663014800000000  0.0377787200000000   0.8461796699999999  0.3336985200000000  0.5377787199999999   0.0000000000000000  0.5828542100000000  0.8879976900000000   0.0000000000000000  0.4171457900000000  0.3879976900000000   0.0000000000000000  0.5828542100000000  0.6120023100000000   0.0000000000000000  0.4171457900000000  0.1120023100000000   0.1538203300000000  0.3336985200000000  0.9622212800000000   0.8461796699999999  0.6663014800000000  0.4622212800000000   0.5000000000000000  0.5597249799999999  0.2500000000000000   0.5000000000000000  0.4402750200000000  0.7500000000000000   0.1229683900000000  0.9296437200000001  0.9059191600000001   0.8770316100000000  0.0703562800000000  0.4059191600000000   0.8770316100000000  0.9296437200000001  0.5940808399999999   0.1229683900000000  0.0703562800000000  0.0940808400000000   0.8770316100000000  0.0703562800000000  0.0940808400000000   0.1229683900000000  0.9296437200000001  0.5940808399999999   0.1229683900000000  0.0703562800000000  0.4059191600000000   0.8770316100000000  0.9296437200000001  0.9059191600000001   0.3461796700000000  0.8336985200000000  0.9622212800000000   0.6538203300000001  0.1663014800000000  0.4622212800000000   0.6538203300000001  0.8336985200000000  0.5377787199999999   0.3461796700000000  0.1663014800000000  0.0377787200000000   0.6538203300000001  0.1663014800000000  0.0377787200000000   0.3461796700000000  0.8336985200000000  0.5377787199999999   0.5000000000000000  0.0828542100000000  0.8879976900000000   0.5000000000000000  0.9171457900000000  0.3879976900000000   0.5000000000000000  0.0828542100000000  0.6120023100000000   0.5000000000000000  0.9171457900000000  0.1120023100000000   0.6538203300000001  0.8336985200000000  0.9622212800000000   0.3461796700000000  0.1663014800000000  0.4622212800000000   0.1710298900000000  0.6808696900000000  0.2500000000000000   0.8289701100000000  0.3191303100000000  0.7500000000000000   0.8289701100000000  0.6808696900000000  0.2500000000000000   0.1710298900000000  0.3191303100000000  0.7500000000000000   0.6710298900000000  0.1808696900000000  0.2500000000000000   0.3289701100000000  0.8191303100000000  0.7500000000000000   0.3289701100000000  0.1808696900000000  0.2500000000000000   0.6710298900000000  0.8191303100000000  0.7500000000000000   0.0000000000000000  0.9143464200000000  0.1402521300000000   0.0000000000000000  0.0856535800000000  0.6402521299999999   0.0000000000000000  0.9143464200000000  0.3597478700000000   0.0000000000000000  0.0856535800000000  0.8597478700000000   0.1606298600000000  0.6366042599999999  0.9139761600000000   0.8393701400000000  0.3633957400000000  0.4139761600000000   0.8393701400000000  0.6366042599999999  0.5860238400000000   0.1606298600000000  0.3633957400000000  0.0860238400000000   0.8393701400000000  0.3633957400000000  0.0860238400000000   0.1606298600000000  0.6366042599999999  0.5860238400000000   0.1606298600000000  0.3633957400000000  0.4139761600000000   0.8393701400000000  0.6366042599999999  0.9139761600000000   0.5000000000000000  0.4143464200000000  0.1402521300000000   0.5000000000000000  0.5856535800000000  0.6402521299999999   0.5000000000000000  0.4143464200000000  0.3597478700000000   0.5000000000000000  0.5856535800000000  0.8597478700000000   0.6606298600000000  0.1366042600000000  0.9139761600000000   0.3393701400000000  0.8633957400000000  0.4139761600000000   0.3393701400000000  0.1366042600000000  0.5860238400000000   0.6606298600000000  0.8633957400000000  0.0860238400000000   0.3393701400000000  0.8633957400000000  0.0860238400000000   0.6606298600000000  0.1366042600000000  0.5860238400000000   0.6606298600000000  0.8633957400000000  0.4139761600000000   0.3393701400000000  0.1366042600000000  0.9139761600000000vasp-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     3     1 0.000 0.000 0.000