# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a46b583-3ef6-4798-a25d-c3814d4af705/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 Ba(BrO3)2 / C2/c (15) / materials id 554626](https://mdr.nims.go.jp/datasets/84e3f04a-b82d-4122-abde-f038ac84a0e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  96</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 Br O   1.0    12.2469784100000005    0.0000000000000000   -0.0004003100000000     0.0000000000000000    8.0396307000000000    0.0000000000000000    -5.3830498699999998    0.0000000000000000    6.5400442200000004 Ba Br O   4   8  24Direct   0.0000000000000000  0.8526625600000000  0.7500000000000000   0.5000000000000000  0.6473374400000000  0.2500000000000000   0.5000000000000000  0.3526625600000000  0.7500000000000000   0.0000000000000000  0.1473374400000000  0.2500000000000000   0.1883732600000000  0.4885606400000000  0.6815642399999999   0.3116267400000000  0.0114393600000000  0.3184357600000000   0.1883732600000000  0.5114393600000000  0.1815642400000000   0.3116267400000000  0.9885606400000000  0.8184357600000001   0.6883732600000000  0.9885606400000000  0.6815642399999999   0.8116267400000000  0.5114393600000000  0.3184357600000000   0.6883732600000000  0.0114393600000000  0.1815642400000000   0.8116267400000000  0.4885606400000000  0.8184357600000001   0.1430410500000000  0.9448659400000000  0.1529703900000000   0.8569589500000000  0.9448659400000000  0.3470296100000000   0.3569589500000000  0.5551340600000000  0.8470296100000000   0.3117985900000000  0.9054325200000000  0.0014922400000000   0.5922267299999999  0.8378169100000000  0.0771822500000000   0.6430410500000000  0.5551340600000000  0.6529703900000000   0.1882014100000000  0.5945674800000000  0.9985077600000000   0.1882014100000000  0.4054325200000000  0.4985077600000000   0.3117985900000000  0.0945674800000000  0.5014922399999999   0.0922267300000000  0.6621830900000000  0.5771822500000000   0.9077732700000000  0.6621830900000000  0.9228177500000000   0.4077732700000000  0.8378169100000000  0.4228177500000000   0.6430410500000000  0.4448659400000000  0.1529703900000000   0.3569589500000000  0.4448659400000000  0.3470296100000000   0.8569589500000000  0.0551340600000000  0.8470296100000000   0.8117985900000000  0.4054325200000000  0.0014922400000000   0.0922267300000000  0.3378169100000000  0.0771822500000000   0.1430410500000000  0.0551340600000000  0.6529703900000000   0.6882014100000000  0.0945674800000000  0.9985077600000000   0.6882014100000000  0.9054325200000000  0.4985077600000000   0.8117985900000000  0.5945674800000000  0.5014922399999999   0.5922267299999999  0.1621830900000000  0.5771822500000000   0.4077732700000000  0.1621830900000000  0.9228177500000000   0.9077732700000000  0.3378169100000000  0.4228177500000000vasp-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     3 0.000 0.000 0.000