# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49917a3d-d300-4a3b-b7b2-1a997c475861/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 Ba5Re3BrO15 / P6_3cm (185) / materials id 556721](https://mdr.nims.go.jp/datasets/c8f5971a-d5a3-44b7-9238-360641c15f7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  60</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 Re Br O   1.0    10.9691233300000004    0.0000000000000000    0.0000000000000000    -5.4845616599999998    9.4995394399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8038498799999996 Ba Re Br O  10   6   2  30Direct   0.0000000000000000  0.2663609800000000  0.7442196200000000   0.3333333300000000  0.6666666700000000  0.0031739300000000   0.2663609800000000  0.2663609800000000  0.2442196200000000   0.7336390200000000  0.7336390200000000  0.7442196200000000   0.6666666700000000  0.3333333300000000  0.0031739300000000   0.7336390200000000  0.0000000000000000  0.2442196200000000   0.6666666700000000  0.3333333300000000  0.5031739300000000   0.3333333300000000  0.6666666700000000  0.5031739300000000   0.2663609800000000  0.0000000000000000  0.7442196200000000   0.0000000000000000  0.7336390200000000  0.2442196200000000   0.6087536099999999  0.6087536099999999  0.2982450000000000   0.6087536099999999  0.0000000000000000  0.7982450000000000   0.3912463900000000  0.0000000000000000  0.2982450000000000   0.0000000000000000  0.3912463900000000  0.2982450000000000   0.0000000000000000  0.6087536099999999  0.7982450000000000   0.3912463900000000  0.3912463900000000  0.7982450000000000   0.0000000000000000  0.0000000000000000  0.9746192900000000   0.0000000000000000  0.0000000000000000  0.4746192900000000   0.1314681300000000  0.5526658700000000  0.7580075700000000   0.6101846500000000  0.8671291900000000  0.9403811399999999   0.8671291900000000  0.2569445500000000  0.4403811400000000   0.7430554500000000  0.6101846500000000  0.4403811400000000   0.3898153500000000  0.2569445500000000  0.9403811399999999   0.0000000000000000  0.2956126000000000  0.1182022300000000   0.5788022600000000  0.4473341300000000  0.7580075700000000   0.4211977400000000  0.8685318700000000  0.7580075700000000   0.1328708100000000  0.7430554500000000  0.9403811399999999   0.4473341300000000  0.8685318700000000  0.2580075700000000   0.8671291900000000  0.6101846500000000  0.9403811399999999   0.7043874000000000  0.0000000000000000  0.6182022300000001   0.4473341300000000  0.5788022600000000  0.7580075700000000   0.1328708100000000  0.3898153500000000  0.4403811400000000   0.8685318700000000  0.4211977400000000  0.7580075700000000   0.2569445500000000  0.8671291900000000  0.4403811400000000   0.2956126000000000  0.0000000000000000  0.1182022300000000   0.5788022600000000  0.1314681300000000  0.2580075700000000   0.0000000000000000  0.7043874000000000  0.6182022300000001   0.3898153500000000  0.1328708100000000  0.4403811400000000   0.4211977400000000  0.5526658700000000  0.2580075700000000   0.5526658700000000  0.4211977400000000  0.2580075700000000   0.1314681300000000  0.5788022600000000  0.2580075700000000   0.8685318700000000  0.4473341300000000  0.2580075700000000   0.6101846500000000  0.7430554500000000  0.4403811400000000   0.7043874000000000  0.7043874000000000  0.1182022300000000   0.7430554500000000  0.1328708100000000  0.9403811399999999   0.5526658700000000  0.1314681300000000  0.7580075700000000   0.2956126000000000  0.2956126000000000  0.6182022300000001   0.2569445500000000  0.3898153500000000  0.9403811399999999vasp-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