# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/482a2639-275d-45c6-9867-dc6832f8fc27/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 MgPdF6 / R-3 (148) / materials id 7921](https://mdr.nims.go.jp/datasets/7134a7f4-abf0-4c7e-a8a5-b4fd91d873f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Mg Pd   1.0     4.9835540900000002    0.0000000200000000    0.0000000000000000    -2.4917770600000000    4.3158844299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5351661599999993 F Mg Pd  18   3   3Direct   0.6768433899999999  0.9785636599999999  0.0821821000000000   0.3017202800000000  0.3231566100000000  0.0821821000000000   0.6452303300000000  0.6350536099999999  0.2511512300000000   0.3649463900000000  0.0101767200000000  0.2511512300000000   0.9898232800000000  0.3547696700000000  0.2511512300000000   0.0214363400000000  0.6982797199999999  0.0821821000000000   0.3435100500000000  0.3118970000000000  0.4155154400000000   0.9683869400000000  0.6564899500000000  0.4155154400000000   0.3118970000000000  0.9683869400000000  0.5844845599999999   0.0316130600000000  0.3435100500000000  0.5844845599999999   0.6564899500000000  0.6881030000000000  0.5844845599999999   0.6881030000000000  0.0316130600000000  0.4155154400000000   0.0101767200000000  0.6452303300000000  0.7488487699999999   0.6350536099999999  0.9898232800000000  0.7488487699999999   0.9785636599999999  0.3017202800000000  0.9178179000000000   0.6982797199999999  0.6768433899999999  0.9178179000000000   0.3231566100000000  0.0214363400000000  0.9178179000000000   0.3547696700000000  0.3649463900000000  0.7488487699999999   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     5     5     1 0.000 0.000 0.000