# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7c6b4b9-b044-43d8-85c3-3e94d57610b5/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 Li2PdF6 / P4_2/mnm (136) / materials id 13985](https://mdr.nims.go.jp/datasets/a4b63458-1720-4e02-9b1e-568e233c6602)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <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>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 = 648.744200     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 = 648.744200     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 Li F Pd   1.0     4.6161839499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6161839499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0424252599999999 Li F Pd   4  12   2Direct   0.5000000000000000  0.5000000000000000  0.3360837300000000   0.0000000000000000  0.0000000000000000  0.8360837300000000   0.5000000000000000  0.5000000000000000  0.6639162700000000   0.0000000000000000  0.0000000000000000  0.1639162700000000   0.8069440600000000  0.1930559400000000  0.6603015100000000   0.6930559400000000  0.6930559400000000  0.8396984900000000   0.2060238700000000  0.7939761300000000  0.0000000000000000   0.2939761300000000  0.2939761300000000  0.5000000000000000   0.7939761300000000  0.2060238700000000  0.0000000000000000   0.7060238700000000  0.7060238700000000  0.5000000000000000   0.6930559400000000  0.6930559400000000  0.1603015100000000   0.8069440600000000  0.1930559400000000  0.3396984900000000   0.3069440600000000  0.3069440600000000  0.8396984900000000   0.1930559400000000  0.8069440600000000  0.6603015100000000   0.3069440600000000  0.3069440600000000  0.1603015100000000   0.1930559400000000  0.8069440600000000  0.3396984900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     2 0.000 0.000 0.000