# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d99b0522-b438-4b96-a4c3-d7ec37ba7fb3/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 Li2AgF5 / C2/c (15) / materials id 760778](https://mdr.nims.go.jp/datasets/57746edf-86ff-4a99-a8d1-b25dac4c3dd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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/POSCAR-unitcell Li Ag F   1.0     9.9519039599999992    0.0000000000000000   -0.0409062100000000     0.0000000000000000    5.2694081700000002    0.0000000000000000    -3.0825125899999999    0.0000000000000000    7.1715742100000002 Li Ag F   8   4  20Direct   0.6246851900000000  0.9916728000000000  0.7118444100000000   0.6246851900000000  0.0083272000000000  0.2118444100000000   0.8753148100000000  0.4916728000000000  0.7881555900000000   0.8753148100000000  0.5083272000000000  0.2881555900000000   0.1246851900000000  0.4916728000000000  0.7118444100000000   0.1246851900000000  0.5083272000000000  0.2118444100000000   0.3753148100000000  0.9916728000000000  0.7881555900000000   0.3753148100000000  0.0083272000000000  0.2881555900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5856426600000000  0.8141244200000000  0.9580403500000000   0.8130337599999999  0.8489089200000000  0.3382765200000000   0.8130337599999999  0.1510910800000000  0.8382765200000000   0.5856426600000000  0.1858755800000000  0.4580403500000000   0.5000000000000000  0.2237580300000000  0.7500000000000000   0.0000000000000000  0.2762419700000000  0.2500000000000000   0.9143573400000000  0.3141244200000000  0.5419596500000000   0.6869662400000001  0.3489089200000000  0.1617234800000000   0.6869662400000001  0.6510910800000000  0.6617234800000000   0.9143573400000000  0.6858755800000000  0.0419596500000000   0.0856426600000000  0.3141244200000000  0.9580403500000000   0.3130337600000000  0.3489089200000000  0.3382765200000000   0.3130337600000000  0.6510910800000000  0.8382765200000000   0.0856426600000000  0.6858755800000000  0.4580403500000000   0.0000000000000000  0.7237580299999999  0.7500000000000000   0.5000000000000000  0.7762419700000001  0.2500000000000000   0.4143573400000000  0.8141244200000000  0.5419596500000000   0.1869662400000000  0.8489089200000000  0.1617234800000000   0.1869662400000000  0.1510910800000000  0.6617234800000000   0.4143573400000000  0.1858755800000000  0.0419596500000000vasp-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     2     4     3 0.000 0.000 0.000