# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4105018-50c8-4981-934b-8a13ff164a5d/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 LiAgF2 / Pmn2_1 (31) / materials id 753277](https://mdr.nims.go.jp/datasets/db99642a-9f2b-47cf-972d-e8381773ef62)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     3     4 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>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  64</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/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 Ag F   1.0     3.0158068999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7362603900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9311579900000000 Li Ag F   2   2   4Direct   0.0000000000000000  0.4403404900000000  0.0592471000000000   0.5000000000000000  0.5596595100000000  0.5592471000000000   0.0000000000000000  0.0937183800000000  0.6342195700000000   0.5000000000000000  0.9062816200000000  0.1342195700000000   0.0000000000000000  0.4274015700000000  0.6800040500000000   0.0000000000000000  0.1756903200000000  0.1476812900000000   0.5000000000000000  0.5725984300000000  0.1800040500000000   0.5000000000000000  0.8243096800000000  0.6476812900000000vasp-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     6     3     4 0.000 0.000 0.000