# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4da6a64-126b-4b1e-a223-f274c5eebaab/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 Ba6Mg7F26 / Immm (71) / materials id 18549](https://mdr.nims.go.jp/datasets/3b91f318-a4a6-469e-9056-3718b8a4fdf3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  14</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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/POSCAR-unitcell F Mg Ba   1.0     5.8411064200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1362905399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0254574200000004 F Mg Ba  52  14  12Direct   0.7670752600000000  0.8859333700000001  0.2428614300000000   0.7670752600000000  0.1140666300000000  0.7571385700000000   0.2329247400000000  0.8859333700000001  0.7571385700000000   0.2329247400000000  0.1140666300000000  0.2428614300000000   0.2329247400000000  0.1140666300000000  0.7571385700000000   0.2329247400000000  0.8859333700000001  0.2428614300000000   0.7670752600000000  0.1140666300000000  0.2428614300000000   0.7670752600000000  0.8859333700000001  0.7571385700000000   0.2501308100000000  0.1119377000000000  0.5000000000000000   0.2501308100000000  0.8880623000000000  0.5000000000000000   0.7498691900000001  0.1119377000000000  0.5000000000000000   0.7498691900000001  0.8880623000000000  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0.0000000000000000   0.7463420500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7322683200000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7218051700000000   0.5000000000000000  0.5000000000000000  0.2781948300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6465685100000000   0.5000000000000000  0.0000000000000000  0.3534314900000000   0.0000000000000000  0.7393857699999999  0.6493804800000000   0.0000000000000000  0.2606142300000000  0.6493804800000000   0.0000000000000000  0.7393857699999999  0.3506195200000000   0.0000000000000000  0.2606142300000000  0.3506195200000000   0.0000000000000000  0.5000000000000000  0.1465685100000000   0.0000000000000000  0.5000000000000000  0.8534314900000000   0.5000000000000000  0.2393857700000000  0.1493804800000000   0.5000000000000000  0.7606142300000001  0.1493804800000000   0.5000000000000000  0.2393857700000000  0.8506195200000000   0.5000000000000000  0.7606142300000001  0.8506195200000000vasp-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     3     2     1 0.000 0.000 0.000