# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f4b7a7c-82a9-4f0f-885a-6b0dc26c6a1f/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 LiAgF6 / Ia-3 (206) / materials id 867677](https://mdr.nims.go.jp/datasets/31c49afa-ee49-439d-b123-dfbfed39c0d5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</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     9.0679583200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0679583200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0679583200000007 Li Ag F   8   8  48Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.1285417800000000  0.8165285799999999  0.9082377000000000   0.9082377000000000  0.6285417799999999  0.1834714200000000   0.6834714200000001  0.5917623000000001  0.3714582200000000   0.3165285800000000  0.5917623000000001  0.8714582200000001   0.1834714200000000  0.5917623000000001  0.1285417800000000   0.9082377000000000  0.3714582200000000  0.3165285800000000   0.1285417800000000  0.3165285800000000  0.0917623000000000   0.5917623000000001  0.3714582200000000  0.6834714200000001   0.3714582200000000  0.3165285800000000  0.9082377000000000   0.8714582200000001  0.3165285800000000  0.5917623000000001   0.1834714200000000  0.4082377000000000  0.3714582200000000   0.4082377000000000  0.3714582200000000  0.1834714200000000   0.0917623000000000  0.1285417800000000  0.3165285800000000   0.3165285800000000  0.0917623000000000  0.1285417800000000   0.6285417799999999  0.1834714200000000  0.9082377000000000   0.1285417800000000  0.1834714200000000  0.5917623000000001   0.9082377000000000  0.1285417800000000  0.8165285799999999   0.3714582200000000  0.1834714200000000  0.4082377000000000   0.5917623000000001  0.1285417800000000  0.1834714200000000   0.3165285800000000  0.9082377000000000  0.3714582200000000   0.1834714200000000  0.9082377000000000  0.6285417799999999   0.8165285799999999  0.9082377000000000  0.1285417800000000   0.5917623000000001  0.8714582200000001  0.3165285800000000   0.3714582200000000  0.6834714200000001  0.5917623000000001   0.6285417799999999  0.3165285800000000  0.4082377000000000   0.4082377000000000  0.1285417800000000  0.6834714200000001   0.1834714200000000  0.0917623000000000  0.8714582200000001   0.8165285799999999  0.0917623000000000  0.3714582200000000   0.6834714200000001  0.0917623000000000  0.6285417799999999   0.4082377000000000  0.8714582200000001  0.8165285799999999   0.6285417799999999  0.8165285799999999  0.5917623000000001   0.0917623000000000  0.8714582200000001  0.1834714200000000   0.8714582200000001  0.8165285799999999  0.4082377000000000   0.3714582200000000  0.8165285799999999  0.0917623000000000   0.6834714200000001  0.9082377000000000  0.8714582200000001   0.9082377000000000  0.8714582200000001  0.6834714200000001   0.5917623000000001  0.6285417799999999  0.8165285799999999   0.8165285799999999  0.5917623000000001  0.6285417799999999   0.1285417800000000  0.6834714200000001  0.4082377000000000   0.6285417799999999  0.6834714200000001  0.0917623000000000   0.4082377000000000  0.6285417799999999  0.3165285800000000   0.8714582200000001  0.6834714200000001  0.9082377000000000   0.0917623000000000  0.6285417799999999  0.6834714200000001   0.8165285799999999  0.4082377000000000  0.8714582200000001   0.6834714200000001  0.4082377000000000  0.1285417800000000   0.3165285800000000  0.4082377000000000  0.6285417799999999   0.0917623000000000  0.3714582200000000  0.8165285799999999   0.8714582200000001  0.1834714200000000  0.0917623000000000vasp-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     2     2 0.000 0.000 0.000