# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2af0d934-98e1-4780-9ced-80ae07722c4f/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 Ba2Mg3F10 / C2/m (12) / materials id 541162](https://mdr.nims.go.jp/datasets/93638fa1-8fdb-4539-ba85-e0e2bad5a433)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 = 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 Ba Mg F   1.0    18.4962587800000016    0.0000000000000000    0.0357884800000000     0.0000000000000000    5.9410137299999999    0.0000000000000000    -2.9163580499999999    0.0000000000000000    7.2090548500000002 Ba Mg F   8  12  40Direct   0.2179441000000000  0.5000000000000000  0.8159347600000000   0.2820559000000000  0.0000000000000000  0.1840652400000000   0.1143896700000000  0.5000000000000000  0.2200799700000000   0.3856103300000000  0.0000000000000000  0.7799200300000000   0.7179441000000000  0.0000000000000000  0.8159347600000000   0.7820559000000000  0.5000000000000000  0.1840652400000000   0.6143896700000000  0.0000000000000000  0.2200799700000000   0.8856103300000000  0.5000000000000000  0.7799200300000000   0.4258980500000000  0.5000000000000000  0.0453961300000000   0.0741019500000000  0.0000000000000000  0.9546038700000000   0.3225977400000000  0.5000000000000000  0.4831677000000000   0.1774022600000000  0.0000000000000000  0.5168323000000000   0.0000000000000000  0.2542527800000000  0.5000000000000000   0.0000000000000000  0.7457472199999999  0.5000000000000000   0.9258980500000000  0.0000000000000000  0.0453961300000000   0.5741019500000000  0.5000000000000000  0.9546038700000000   0.8225977400000000  0.0000000000000000  0.4831677000000000   0.6774022600000000  0.5000000000000000  0.5168323000000000   0.5000000000000000  0.7542527800000001  0.5000000000000000   0.5000000000000000  0.2457472200000000  0.5000000000000000   0.3887334800000000  0.7550098199999999  0.4727598500000000   0.1112665200000000  0.2550098200000000  0.5272401500000000   0.1112665200000000  0.7449901800000001  0.5272401500000000   0.3887334800000000  0.2449901800000000  0.4727598500000000   0.3512972700000000  0.7387288000000001  0.0255366600000000   0.1487027300000000  0.2387288000000000  0.9744633400000000   0.1487027300000000  0.7612712000000000  0.9744633400000000   0.3512972700000000  0.2612712000000000  0.0255366600000000   0.4781511400000000  0.5000000000000000  0.3181051800000000   0.0218488600000000  0.0000000000000000  0.6818948200000000   0.3662047200000000  0.5000000000000000  0.7568254900000000   0.1337952800000000  0.0000000000000000  0.2431745100000000   0.2628131800000000  0.5000000000000000  0.2177902200000000   0.2371868200000000  0.0000000000000000  0.7822097800000000   0.4840451300000000  0.0000000000000000  0.3186852500000000   0.0159548700000000  0.5000000000000000  0.6813147500000001   0.5000000000000000  0.7208225300000000  0.0000000000000000   0.0000000000000000  0.7791774700000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.8887334800000000  0.2550098200000000  0.4727598500000000   0.6112665200000000  0.7550098199999999  0.5272401500000000   0.6112665200000000  0.2449901800000000  0.5272401500000000   0.8887334800000000  0.7449901800000001  0.4727598500000000   0.8512972700000000  0.2387288000000000  0.0255366600000000   0.6487027300000000  0.7387288000000001  0.9744633400000000   0.6487027300000000  0.2612712000000000  0.9744633400000000   0.8512972700000000  0.7612712000000000  0.0255366600000000   0.9781511400000000  0.0000000000000000  0.3181051800000000   0.5218488600000000  0.5000000000000000  0.6818948200000000   0.8662047200000000  0.0000000000000000  0.7568254900000000   0.6337952800000000  0.5000000000000000  0.2431745100000000   0.7628131800000000  0.0000000000000000  0.2177902200000000   0.7371868200000000  0.5000000000000000  0.7822097800000000   0.9840451300000000  0.5000000000000000  0.3186852500000000   0.5159548700000001  0.0000000000000000  0.6813147500000001   0.0000000000000000  0.2208225300000000  0.0000000000000000   0.5000000000000000  0.2791774700000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000vasp-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     1     3     3 0.000 0.000 0.000