# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f1dd746-c877-4cb0-b562-a07ea946080f/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 ZrPbF6 / Cmme (67) / materials id 7310](https://mdr.nims.go.jp/datasets/e146cd41-7bf1-4f4f-a6d0-c0ccc39984a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 Zr Pb   1.0    11.1102993300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5188829699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3562892800000004 F Zr Pb  24   4   4Direct   0.3778181300000000  0.5622839700000000  0.7422369400000000   0.1221818700000000  0.4377160300000000  0.7422369400000000   0.1221818700000000  0.5622839700000000  0.2577630600000000   0.3778181300000000  0.4377160300000000  0.2577630600000000   0.1776589600000000  0.7500000000000000  0.8429119500000000   0.8223410400000000  0.7500000000000000  0.8429119500000000   0.3223410400000000  0.7500000000000000  0.1570880500000000   0.6776589600000000  0.7500000000000000  0.1570880500000000   0.1221818700000000  0.0622839700000000  0.7422369400000000   0.3778181300000000  0.9377160300000000  0.7422369400000000   0.3778181300000000  0.0622839700000000  0.2577630600000000   0.1221818700000000  0.9377160300000000  0.2577630600000000   0.8778181300000000  0.0622839700000000  0.7422369400000000   0.6221818700000000  0.9377160300000000  0.7422369400000000   0.6221818700000000  0.0622839700000000  0.2577630600000000   0.8778181300000000  0.9377160300000000  0.2577630600000000   0.6776589600000000  0.2500000000000000  0.8429119500000000   0.3223410400000000  0.2500000000000000  0.8429119500000000   0.8223410400000000  0.2500000000000000  0.1570880500000000   0.1776589600000000  0.2500000000000000  0.1570880500000000   0.6221818700000000  0.5622839700000000  0.7422369400000000   0.8778181300000000  0.4377160300000000  0.7422369400000000   0.8778181300000000  0.5622839700000000  0.2577630600000000   0.6221818700000000  0.4377160300000000  0.2577630600000000   0.2500000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.4683982900000000   0.0000000000000000  0.7500000000000000  0.5316017100000000   0.0000000000000000  0.2500000000000000  0.4683982900000000   0.5000000000000000  0.2500000000000000  0.5316017100000000vasp-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     3     4 0.000 0.000 0.000