# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f9d3f68-c544-4155-a436-095c3b7ad2a9/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 Ba5Re3ClO15 / P6_3cm (185) / materials id 556647](https://mdr.nims.go.jp/datasets/326e5795-c81d-49ff-b54e-6d78dd3bf7d3)

## 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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Cl O   1.0    10.9174879499999999    0.0000000000000000    0.0000000000000000    -5.4587439900000003    9.4548219099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8004489200000000 Ba Re Cl O  10   6   2  30Direct   0.2627540600000000  0.2627540600000000  0.2267527600000000   0.0000000000000000  0.2627540600000000  0.7267527600000000   0.7372459400000000  0.0000000000000000  0.2267527600000000   0.0000000000000000  0.7372459400000000  0.2267527600000000   0.3333333300000000  0.6666666700000000  0.4862168300000000   0.6666666700000000  0.3333333300000000  0.4862168300000000   0.7372459400000000  0.7372459400000000  0.7267527600000000   0.2627540600000000  0.0000000000000000  0.7267527600000000   0.3333333300000000  0.6666666700000000  0.9862168300000000   0.6666666700000000  0.3333333300000000  0.9862168300000000   0.3904001300000000  0.3904001300000000  0.7814223800000000   0.0000000000000000  0.3904001300000000  0.2814223800000000   0.0000000000000000  0.6095998700000000  0.7814223800000000   0.3904001300000000  0.0000000000000000  0.2814223800000000   0.6095998700000000  0.6095998700000000  0.2814223800000000   0.6095998700000000  0.0000000000000000  0.7814223800000000   0.0000000000000000  0.0000000000000000  0.9344509500000000   0.0000000000000000  0.0000000000000000  0.4344509500000000   0.1317162500000000  0.5531897200000000  0.7404443300000000   0.3893033600000000  0.2559602000000000  0.9242244300000000   0.8666568299999999  0.6106966400000000  0.9242244300000000   0.1333431700000000  0.3893033600000000  0.4242244300000000   0.7075894500000000  0.7075894500000000  0.1029591300000000   0.4214734600000000  0.8682837500000000  0.7404443300000000   0.1317162500000000  0.5785265399999999  0.2404443300000000   0.4468102800000000  0.5785265399999999  0.7404443300000000   0.8682837500000000  0.4468102800000000  0.2404443300000000   0.3893033600000000  0.1333431700000000  0.4242244300000000   0.0000000000000000  0.7075894500000000  0.6029591300000000   0.6106966400000000  0.7440397999999999  0.4242244300000000   0.7440397999999999  0.6106966400000000  0.4242244300000000   0.7440397999999999  0.1333431700000000  0.9242244300000000   0.7075894500000000  0.0000000000000000  0.6029591300000000   0.2924105500000000  0.0000000000000000  0.1029591300000000   0.5531897200000000  0.1317162500000000  0.7404443300000000   0.4214734600000000  0.5531897200000000  0.2404443300000000   0.8682837500000000  0.4214734600000000  0.7404443300000000   0.4468102800000000  0.8682837500000000  0.2404443300000000   0.2924105500000000  0.2924105500000000  0.6029591300000000   0.5785265399999999  0.4468102800000000  0.7404443300000000   0.0000000000000000  0.2924105500000000  0.1029591300000000   0.5531897200000000  0.4214734600000000  0.2404443300000000   0.5785265399999999  0.1317162500000000  0.2404443300000000   0.8666568299999999  0.2559602000000000  0.4242244300000000   0.1333431700000000  0.7440397999999999  0.9242244300000000   0.6106966400000000  0.8666568299999999  0.9242244300000000   0.2559602000000000  0.8666568299999999  0.4242244300000000   0.2559602000000000  0.3893033600000000  0.9242244300000000vasp-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