# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc85fa82-6f47-4393-896e-60f3dee9c618/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 MgF2 / P4_2/mnm (136) / materials id 1249](https://mdr.nims.go.jp/datasets/1c3552f6-be5d-42a4-a73d-ee485ca5ddc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     7 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 F Mg   1.0     4.6357518100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6357518100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.0647259500000001 F Mg   4   2Direct   0.6967265000000000  0.6967265000000000  0.0000000000000000   0.8032735000000000  0.1967265000000000  0.5000000000000000   0.3032735000000000  0.3032735000000000  0.0000000000000000   0.1967265000000000  0.8032735000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     6 0.000 0.000 0.000