# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03947144-0068-430b-ad8e-63edac4cc488/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 LiGaPdF6 / P-31c (163) / materials id 9245](https://mdr.nims.go.jp/datasets/e22ec6d5-1def-4a60-b630-35809ff9b0ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 Ga Pd   1.0     5.0787380400000002    0.0000000000000000    0.0000000000000000    -2.5393690200000001    4.3983161600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1085393499999991 Li F Ga Pd   2  12   2   2Direct   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.0133751700000000  0.6551558500000000  0.6357969999999999   0.9866248300000000  0.6417806900000000  0.1357970000000000   0.6551558500000000  0.0133751700000000  0.1357970000000000   0.3582193100000000  0.3448441500000000  0.1357970000000000   0.6417806900000000  0.6551558500000000  0.8642030000000001   0.6417806900000000  0.9866248300000000  0.6357969999999999   0.3448441500000000  0.3582193100000000  0.6357969999999999   0.3448441500000000  0.9866248300000000  0.8642030000000001   0.3582193100000000  0.0133751700000000  0.3642030000000000   0.0133751700000000  0.3582193100000000  0.8642030000000001   0.9866248300000000  0.3448441500000000  0.3642030000000000   0.6551558500000000  0.6417806900000000  0.3642030000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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