# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a834ec40-f64c-4130-9279-361f2ca77de1/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 KHfPdF7 / Pnna (52) / materials id 17429](https://mdr.nims.go.jp/datasets/96bf0c08-1758-49d7-99b0-0e83000a3839)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>   8</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </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 F K Pd Hf   1.0    10.5277850700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1767443600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2312966999999997 F K Pd Hf  28   4   4   4Direct   0.5458050700000000  0.1718504500000000  0.9390563000000000   0.9541949300000000  0.8281495500000000  0.9390563000000000   0.9541949300000000  0.6718504500000000  0.5609436999999999   0.5458050700000000  0.3281495500000000  0.5609436999999999   0.4541949300000000  0.8281495500000000  0.0609437000000000   0.0458050700000000  0.1718504500000000  0.0609437000000000   0.0458050700000000  0.3281495500000000  0.4390563000000000   0.4541949300000000  0.6718504500000000  0.4390563000000000   0.0925491200000000  0.7500000000000000  0.2500000000000000   0.4074508800000000  0.2500000000000000  0.2500000000000000   0.9074508800000000  0.2500000000000000  0.7500000000000000   0.5925491199999999  0.7500000000000000  0.7500000000000000   0.2390114500000000  0.8180070699999999  0.9205350400000000   0.2609885500000000  0.1819929300000000  0.9205350400000000   0.2609885500000000  0.3180070700000000  0.5794649599999999   0.2390114500000000  0.6819929300000001  0.5794649599999999   0.7609885500000000  0.1819929300000000  0.0794649600000000   0.7390114500000000  0.8180070699999999  0.0794649600000000   0.7390114500000000  0.6819929300000001  0.4205350400000000   0.7609885500000000  0.3180070700000000  0.4205350400000000   0.1111353500000000  0.0579369400000000  0.6174813200000000   0.3888646500000000  0.9420630600000000  0.6174813200000000   0.3888646500000000  0.5579369400000000  0.8825186800000000   0.1111353500000000  0.4420630600000000  0.8825186800000000   0.8888646500000000  0.9420630600000000  0.3825186800000000   0.6111353500000001  0.0579369400000000  0.3825186800000000   0.6111353500000001  0.4420630600000000  0.1174813200000000   0.8888646500000000  0.5579369400000000  0.1174813200000000   0.2500000000000000  0.0000000000000000  0.2697321800000000   0.2500000000000000  0.5000000000000000  0.2302678200000000   0.7500000000000000  0.0000000000000000  0.7302678200000000   0.7500000000000000  0.5000000000000000  0.7697321800000000   0.5922134900000000  0.7500000000000000  0.2500000000000000   0.9077865100000000  0.2500000000000000  0.2500000000000000   0.4077865100000000  0.2500000000000000  0.7500000000000000   0.0922134900000000  0.7500000000000000  0.7500000000000000   0.4071500700000000  0.7500000000000000  0.7500000000000000   0.0928499300000000  0.2500000000000000  0.7500000000000000   0.5928499300000001  0.2500000000000000  0.2500000000000000   0.9071500700000000  0.7500000000000000  0.2500000000000000vasp-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