# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/253cd506-7db7-4709-a23f-affd124fe2fc/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 ZnPdF6 / R-3 (148) / materials id 13983](https://mdr.nims.go.jp/datasets/bbb78393-f060-46f7-b825-94f708117d51)

## 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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Zn Pd   1.0     4.9821986500000000   -0.0000000100000000    0.0000000000000000    -2.4910993200000000    4.3147105899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.6059296500000002 F Zn Pd  18   3   3Direct   0.3223240100000000  0.3064291600000000  0.9179756100000001   0.6935708400000000  0.0158948600000000  0.9179756100000001   0.3492281900000000  0.9889906700000000  0.7486910600000001   0.6397624900000001  0.6507718100000000  0.7486910600000001   0.0110093300000000  0.3602375100000000  0.7486910600000001   0.9841051400000000  0.6776759900000000  0.9179756100000001   0.9889906700000000  0.6397624900000001  0.2513089400000000   0.3602375100000000  0.3492281900000000  0.2513089400000000   0.0158948600000000  0.3223240100000000  0.0820243900000000   0.3064291600000000  0.9841051400000000  0.0820243900000000   0.6776759900000000  0.6935708400000000  0.0820243900000000   0.6507718100000000  0.0110093300000000  0.2513089400000000   0.6556573400000000  0.9730958300000000  0.5846422700000000   0.0269041700000000  0.6825615199999999  0.5846422700000000   0.6825615199999999  0.6556573400000000  0.4153577300000000   0.9730958300000000  0.3174384800000000  0.4153577300000000   0.3443426600000000  0.0269041700000000  0.4153577300000000   0.3174384800000000  0.3443426600000000  0.5846422700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000vasp-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     5     5     1 0.000 0.000 0.000