# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9b0780e-cc49-4ab5-a402-7f4f6e371838/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 Ba2AlH7 / C2/c (15) / materials id 698114](https://mdr.nims.go.jp/datasets/787f9e2e-3fdc-4070-830a-733ae6619ad3)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 56H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 325.000000 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 H 1.0 13.9381744699999999 0.0000000000000000 -0.0368176300000000 0.0000000000000000 9.9711307799999993 0.0000000000000000 -3.5333895499999999 0.0000000000000000 7.6431548400000002 Ba Al H 16 8 56Direct 0.4071128600000000 0.3369878700000000 0.4833638000000000 0.5928871400000000 0.3369878700000000 0.0166362000000000 0.0928871400000000 0.1630121300000000 0.5166362000000000 0.9071128600000000 0.1630121300000000 0.9833638000000000 0.1423530000000000 0.5746976600000000 0.4753561500000000 0.3576470000000000 0.0746976600000000 0.0246438500000000 0.3576470000000000 0.9253023400000000 0.5246438500000000 0.1423530000000000 0.4253023400000000 0.9753561500000000 0.9071128600000000 0.8369878700000000 0.4833638000000000 0.0928871400000000 0.8369878700000000 0.0166362000000000 0.5928871400000000 0.6630121300000000 0.5166362000000000 0.4071128600000000 0.6630121300000000 0.9833638000000000 0.6423530000000000 0.0746976600000000 0.4753561500000000 0.8576470000000000 0.5746976600000000 0.0246438500000000 0.8576470000000000 0.4253023400000000 0.5246438500000000 0.6423530000000000 0.9253023400000000 0.9753561500000000 0.3220125400000000 0.3559627400000000 0.7970408700000000 0.1779874600000000 0.8559627400000001 0.7029591300000000 0.1779874600000000 0.1440372600000000 0.2029591300000000 0.3220125400000000 0.6440372599999999 0.2970408700000000 0.8220125400000000 0.8559627400000001 0.7970408700000000 0.6779874600000000 0.3559627400000000 0.7029591300000000 0.6779874600000000 0.6440372599999999 0.2029591300000000 0.8220125400000000 0.1440372600000000 0.2970408700000000 0.2474051600000000 0.3521323400000000 0.5715427799999999 0.2525948400000000 0.8521323400000000 0.9284572200000000 0.2525948400000000 0.1478676600000000 0.4284572200000000 0.2474051600000000 0.6478676600000000 0.0715427800000000 0.3994402400000000 0.2168794900000000 0.7798039200000000 0.6005597600000000 0.2168794900000000 0.7201960800000000 0.1005597600000000 0.2831205100000000 0.2201960800000000 0.8994402400000000 0.2831205100000000 0.2798039200000000 0.2312333600000000 0.2509893400000000 0.8277031900000000 0.7687666399999999 0.2509893400000000 0.6722968100000000 0.2687666400000000 0.2490106600000000 0.1722968100000000 0.7312333600000001 0.2490106600000000 0.3277031900000000 0.3991511800000000 0.3532761800000000 0.0252564200000000 0.6008488200000000 0.3532761800000000 0.4747435800000000 0.1008488200000000 0.1467238200000000 0.9747435800000001 0.8991511800000000 0.1467238200000000 0.5252564199999998 0.2543354100000000 0.4999548800000000 0.8095321700000000 0.2456645900000000 0.9999548800000000 0.6904678300000000 0.2456645900000000 0.0000451200000000 0.1904678300000000 0.2543354100000000 0.5000451200000000 0.3095321700000000 0.4181179400000000 0.4594560200000000 0.7785669200000001 0.0818820600000000 0.9594560200000000 0.7214330799999999 0.0818820600000000 0.0405439800000000 0.2214330800000000 0.4181179400000000 0.5405439800000000 0.2785669200000000 0.5588956600000000 0.1034649900000000 0.1250487800000000 0.4411043400000000 0.1034649900000000 0.3749512200000000 0.9411043400000000 0.3965350100000000 0.8749512200000000 0.0588956600000000 0.3965350100000000 0.6250487800000000 0.7474051600000000 0.8521323400000000 0.5715427799999999 0.7525948400000000 0.3521323400000000 0.9284572200000000 0.7525948400000000 0.6478676600000000 0.4284572200000000 0.7474051600000000 0.1478676600000000 0.0715427800000000 0.8994402400000000 0.7168794900000000 0.7798039200000000 0.1005597600000000 0.7168794900000000 0.7201960800000000 0.6005597600000000 0.7831205100000000 0.2201960800000000 0.3994402400000000 0.7831205100000000 0.2798039200000000 0.7312333600000001 0.7509893400000001 0.8277031900000000 0.2687666400000000 0.7509893400000001 0.6722968100000000 0.7687666399999999 0.7490106599999999 0.1722968100000000 0.2312333600000000 0.7490106599999999 0.3277031900000000 0.8991511800000000 0.8532761799999999 0.0252564200000000 0.1008488200000000 0.8532761799999999 0.4747435800000000 0.6008488200000000 0.6467238200000001 0.9747435800000001 0.3991511800000000 0.6467238200000001 0.5252564199999998 0.7543354100000000 0.9999548800000000 0.8095321700000000 0.7456645900000001 0.4999548800000000 0.6904678300000000 0.7456645900000001 0.5000451200000000 0.1904678300000000 0.7543354100000000 0.0000451200000000 0.3095321700000000 0.9181179400000000 0.9594560200000000 0.7785669200000001 0.5818820600000000 0.4594560200000000 0.7214330799999999 0.5818820600000000 0.5405439800000000 0.2214330800000000 0.9181179400000000 0.0405439800000000 0.2785669200000000 0.0588956600000000 0.6034649900000000 0.1250487800000000 0.9411043400000000 0.6034649900000000 0.3749512200000000 0.4411043400000000 0.8965350100000000 0.8749512200000000 0.5588956600000000 0.8965350100000000 0.6250487800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 325.000000 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 2 2 3 0.000 0.000 0.000