# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c803105-5518-4b94-8e91-9cf6c3f1ddc7/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 Ba5Ta2Cl2O9 / P6_3/mmc (194) / materials id 559378](https://mdr.nims.go.jp/datasets/cb2545f7-2697-4549-9d5d-4cf4ede79043)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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 Ta Cl O   1.0     5.9440113800000001    0.0000000000000000    0.0000000000000000    -2.9720056900000000    5.1476648500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.8395946300000006 Ba Ta Cl O  10   4   4  18Direct   0.3333333300000000  0.6666666700000000  0.5811868700000000   0.3333333300000000  0.6666666700000000  0.9188131300000000   0.3333333300000000  0.6666666700000000  0.1720029200000000   0.6666666700000000  0.3333333300000000  0.4188131300000000   0.6666666700000000  0.3333333300000000  0.0811868700000000   0.6666666700000000  0.3333333300000000  0.6720029199999999   0.6666666700000000  0.3333333300000000  0.8279970800000001   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.3279970800000000   0.0000000000000000  0.0000000000000000  0.1897667600000000   0.0000000000000000  0.0000000000000000  0.6897667599999999   0.0000000000000000  0.0000000000000000  0.8102332400000000   0.0000000000000000  0.0000000000000000  0.3102332400000000   0.3333333300000000  0.6666666700000000  0.4527709800000000   0.3333333300000000  0.6666666700000000  0.0472290200000000   0.6666666700000000  0.3333333300000000  0.9527709800000000   0.6666666700000000  0.3333333300000000  0.5472290200000001   0.1636774300000000  0.8363225700000000  0.8447706900000000   0.7026066399999999  0.8513033200000000  0.2500000000000000   0.8363225700000000  0.1636774300000000  0.3447706900000000   0.8513033200000000  0.7026066399999999  0.7500000000000000   0.1636774300000000  0.3273548700000000  0.6552293100000000   0.1636774300000000  0.3273548700000000  0.8447706900000000   0.8363225700000000  0.6726451300000000  0.3447706900000000   0.3273548700000000  0.1636774300000000  0.3447706900000000   0.8363225700000000  0.6726451300000000  0.1552293100000000   0.8513033200000000  0.1486966800000000  0.7500000000000000   0.2973933600000000  0.1486966800000000  0.7500000000000000   0.3273548700000000  0.1636774300000000  0.1552293100000000   0.1486966800000000  0.8513033200000000  0.2500000000000000   0.8363225700000000  0.1636774300000000  0.1552293100000000   0.1636774300000000  0.8363225700000000  0.6552293100000000   0.6726451300000000  0.8363225700000000  0.8447706900000000   0.1486966800000000  0.2973933600000000  0.2500000000000000   0.6726451300000000  0.8363225700000000  0.6552293100000000vasp-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     4     4     1 0.000 0.000 0.000