# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b65631cd-5119-4105-9d89-aaf2db8d8761/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 Ba4PdO6 / R-3c (167) / materials id 782050](https://mdr.nims.go.jp/datasets/e4c087c9-fffb-4ece-a216-494a86572ff1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  36</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 Pd O   1.0    10.1884555999999993    0.0000000000000000    0.0000000000000000    -5.0942278099999996    8.8234613799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6776954899999996 Ba Pd O  24   6  36Direct   0.0351629100000000  0.7018295800000001  0.0833333300000000   0.0000000000000000  0.3684962400000000  0.2500000000000000   0.3684962400000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.2981704200000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9648370900000000  0.0833333300000000   0.6315037600000000  0.6315037600000000  0.2500000000000000   0.7018295800000001  0.0351629100000000  0.4166666700000000   0.6666666700000000  0.7018295800000001  0.5833333300000000   0.0351629100000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.9648370900000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.2981704200000000  0.4166666700000000   0.2981704200000000  0.9648370900000000  0.5833333300000000   0.3684962400000000  0.3684962400000000  0.7500000000000000   0.3333333300000000  0.0351629100000000  0.9166666700000000   0.7018295800000001  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6315037600000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6315037600000000  0.7500000000000000   0.9648370900000000  0.2981704200000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.8228881100000001  0.5096961900000000  0.2392954800000000   0.1763628600000000  0.0201414100000000  0.0940378500000000   0.1771118900000000  0.6868080800000000  0.2607045200000000   0.1569704800000000  0.5104452200000000  0.0726288100000000   0.9798585900000000  0.1562214500000000  0.0940378500000000   0.3534747400000000  0.8430295200000000  0.0726288100000000   0.3131919200000000  0.4903038100000000  0.2607045200000000   0.5096961900000000  0.8228881100000001  0.2607045200000000   0.6868080800000000  0.1771118900000000  0.2392954800000000   0.4895547800000000  0.6465252600000000  0.0726288100000000   0.4903038100000000  0.3131919200000000  0.2392954800000000   0.8437785500000000  0.8236371400000000  0.0940378500000000   0.4895547800000000  0.8430295200000000  0.5726288100000000   0.8430295200000000  0.3534747400000000  0.4273711900000000   0.8437785500000000  0.0201414100000000  0.5940378500000000   0.8236371400000000  0.8437785500000000  0.4059621500000000   0.6465252600000000  0.4895547800000000  0.4273711900000000   0.0201414100000000  0.1763628600000000  0.4059621500000000   0.9798585900000000  0.8236371400000000  0.5940378500000000   0.1763628600000000  0.1562214500000000  0.5940378500000000   0.3534747400000000  0.5104452200000000  0.5726288100000000   0.1562214500000000  0.9798585900000000  0.4059621500000000   0.1569704800000000  0.6465252600000000  0.5726288100000000   0.5104452200000000  0.1569704800000000  0.4273711900000000   0.1562214500000000  0.1763628600000000  0.9059621500000000   0.5096961900000000  0.6868080800000000  0.7607045200000000   0.5104452200000000  0.3534747400000000  0.9273711900000000   0.4903038100000000  0.1771118900000000  0.7392954800000000   0.3131919200000000  0.8228881100000001  0.7607045200000000   0.6868080800000000  0.5096961900000000  0.7392954800000000   0.6465252600000000  0.1569704800000000  0.9273711900000000   0.8430295200000000  0.4895547800000000  0.9273711900000000   0.0201414100000000  0.8437785500000000  0.9059621500000000   0.8228881100000001  0.3131919200000000  0.7392954800000000   0.8236371400000000  0.9798585900000000  0.9059621500000000   0.1771118900000000  0.4903038100000000  0.7607045200000000vasp-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     2 0.000 0.000 0.000