# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e30ceca7-68ce-4f62-b72f-e8b490f25b9a/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 Ba2PdF6 / Cmce (64) / materials id 29794](https://mdr.nims.go.jp/datasets/f5ea9173-22bc-4515-989b-f6c935b944a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 F   1.0    16.9803424900000017    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1965879900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1893847199999996 Ba Pd F   8   4  24Direct   0.1602861600000000  0.0000000000000000  0.0000000000000000   0.3397138400000000  0.0000000000000000  0.5000000000000000   0.3397138400000000  0.5000000000000000  0.0000000000000000   0.1602861600000000  0.5000000000000000  0.5000000000000000   0.6602861600000001  0.5000000000000000  0.0000000000000000   0.8397138399999999  0.5000000000000000  0.5000000000000000   0.8397138399999999  0.0000000000000000  0.0000000000000000   0.6602861600000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7438641300000000  0.7500000000000000   0.2500000000000000  0.2561358700000000  0.2500000000000000   0.2500000000000000  0.7561358700000000  0.2500000000000000   0.2500000000000000  0.2438641300000000  0.7500000000000000   0.0828619400000000  0.3428694000000000  0.8425166100000000   0.4171380600000000  0.6571306000000000  0.3425166100000000   0.4171380600000000  0.3428694000000000  0.6574833900000000   0.0828619400000000  0.6571306000000000  0.1574833900000000   0.4171380600000000  0.1571306000000000  0.1574833900000000   0.0828619400000000  0.8428694000000000  0.6574833900000000   0.0828619400000000  0.1571306000000000  0.3425166100000000   0.4171380600000000  0.8428694000000000  0.8425166100000000   0.7500000000000000  0.2438641300000000  0.7500000000000000   0.7500000000000000  0.7561358700000000  0.2500000000000000   0.7500000000000000  0.2561358700000000  0.2500000000000000   0.7500000000000000  0.7438641300000000  0.7500000000000000   0.5828619400000000  0.8428694000000000  0.8425166100000000   0.9171380600000000  0.1571306000000000  0.3425166100000000   0.9171380600000000  0.8428694000000000  0.6574833900000000   0.5828619400000000  0.1571306000000000  0.1574833900000000   0.9171380600000000  0.6571306000000000  0.1574833900000000   0.5828619400000000  0.3428694000000000  0.6574833900000000   0.5828619400000000  0.6571306000000000  0.3425166100000000   0.9171380600000000  0.3428694000000000  0.8425166100000000vasp-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     1     3     3 0.000 0.000 0.000