# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b31cfa63-ca62-4f48-9331-0e7dbba20147/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 Ba3AlF9 / Pnc2 (30) / materials id 555438](https://mdr.nims.go.jp/datasets/6ab9698c-f6c4-4a07-b7b6-539ecf9ae334)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 72F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 Al F 1.0 7.5331659899999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.8557559599999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.4665324099999992 Ba Al F 24 8 72Direct 0.2401349600000000 0.1101413900000000 0.4014299800000000 0.5000000000000000 0.0000000000000000 0.8568229800000000 0.7404637199999999 0.6877540600000001 0.1982293200000000 0.7404637199999999 0.8122459399999999 0.6982293200000000 0.2486655500000000 0.7723085400000000 0.2795460900000000 0.9962262900000000 0.1443623900000000 0.0047601100000000 0.7513344500000000 0.2276914600000000 0.2795460900000000 0.7598650400000000 0.8898586100000000 0.4014299800000000 0.0037737100000000 0.8556376100000000 0.0047601100000000 0.0037737100000000 0.6443623900000000 0.5047601100000000 0.9962262900000000 0.3556376100000000 0.5047601100000000 0.2721590000000000 0.5950095900000000 0.0670718200000000 0.5000000000000000 0.0000000000000000 0.1815739100000000 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0.3924836400000000 0.7767717700000000 0.0882329200000000 0.4506192900000000 0.6913653700000000 0.9389117700000000 0.3496886400000000 0.3192791800000000 0.3795106600000000 0.5765762000000000 0.9107971000000000 0.0242813300000000 0.4225647600000000 0.8721265499999999 0.7287103600000000 0.2807543500000000 0.2464129200000000 0.0320647800000000 0.4234238000000000 0.0892029000000000 0.0242813300000000 0.9814343200000000 0.3758435500000000 0.3118524800000000 0.3496886400000000 0.1807208200000000 0.8795106600000000 0.6747748700000000 0.1529398000000000 0.9255009600000000 0.0185656800000000 0.8758435500000000 0.8118524800000000 0.5774352400000000 0.3721265500000000 0.2287103600000000 0.9436010100000000 0.2819430300000000 0.1337170100000000 0.8404673300000001 0.9916127300000001 0.9042023900000000 0.6747748700000000 0.3470602000000000 0.4255009600000000 0.0563989900000000 0.7180569700000000 0.1337170100000000 0.8256886000000000 0.5116013400000000 0.2258091100000000 0.3252251300000000 0.6529398000000000 0.4255009600000000 0.3653627800000000 0.4252773800000000 0.0665720700000000 0.8256886000000000 0.9883986600000000 0.7258091099999999 0.0563989900000000 0.7819430300000000 0.6337170100000000 0.6075163600000000 0.2767717700000000 0.5882329200000000 0.0544443400000000 0.7995441300000000 0.4239946500000000 0.9455556600000000 0.2004558700000000 0.4239946500000000 0.6503113600000000 0.6807208200000000 0.3795106600000000 0.7192456500000000 0.7535870800000000 0.0320647800000000 0.4506192900000000 0.8086346300000000 0.4389117700000000 0.6346372200000000 0.5747226200000000 0.0665720700000000 0.3252251300000000 0.8470602000000000 0.9255009600000000 0.1612603100000000 0.5229769000000000 0.6149140399999999 0.5680350199999999 0.6608792800000001 0.7514261799999999 0.5493807100000000 0.3086346300000000 0.9389117700000000 0.2807543500000000 0.2535870800000000 0.5320647800000000 0.1743114000000000 0.0116013400000000 0.7258091099999999 0.3924836400000000 0.7232282300000000 0.5882329200000000 0.9814343200000000 0.1241564500000000 0.8118524800000000 0.0544443400000000 0.7004558700000000 0.9239946500000000 0.3653627800000000 0.0747226200000000 0.5665720700000000 0.9436010100000000 0.2180569700000000 0.6337170100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 1 1 0.000 0.000 0.000