# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/89945af6-a833-4b54-874e-232d987d4b53/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 Ba8Sb6S17 / P2/c (13) / materials id 561455](https://mdr.nims.go.jp/datasets/7cb65688-8241-4150-8e69-a7dae4fcceaf)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 24Sb 121.75000000 5.00000000 PAW_PBE Sb 06Sep2000 68S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 Sb S 1.0 11.3418387000000003 0.0000000000000000 -0.0074977100000000 0.0000000000000000 13.5209796699999991 0.0000000000000000 -0.4312662500000000 0.0000000000000000 22.4640655000000002 Ba Sb S 32 24 68Direct 0.2396648100000000 0.8403806500000000 0.9271792700000000 0.2396648100000000 0.1596193500000000 0.4271792700000000 0.0000000000000000 0.3398625600000000 0.7500000000000000 0.7592049100000000 0.4958139000000000 0.1000798600000000 0.1995759900000000 0.5158581000000000 0.6152446300000001 0.8004240100000000 0.5158581000000000 0.8847553700000000 0.2407950900000000 0.5041861000000001 0.8999201400000000 0.8158995300000000 0.1625967500000000 0.8870563700000000 0.8004240100000000 0.4841419000000000 0.3847553700000000 0.5000000000000000 0.5059369000000000 0.7500000000000000 0.8158995300000000 0.8374032499999999 0.3870563700000000 0.8508910700000000 0.8392873000000001 0.8845034200000000 0.1841004700000000 0.1625967500000000 0.6129436300000000 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0.5543734100000000 0.3426601400000000 0.9923780100000000 0.6700714500000000 0.3674584900000000 0.3285634300000000 0.8351814700000000 0.8086373400000000 0.5078473400000000 0.7435151000000000 0.3477007600000000 0.0113520100000000 0.3320766200000000 0.1803934800000000 0.8329467200000000 0.2562778100000000 0.9573551100000000 0.9997946400000000 0.1316016500000000 0.9628425200000000 0.6671418000000000 0.6317821699999999 0.1803934800000000 0.1670532800000000 0.7562778100000001 0.9939160300000000 0.8332117200000000 0.4978578900000000 0.9806397800000000 0.3528745800000000 0.6135630200000000 0.2350126900000000 0.6486047699999999 0.0132314100000000 0.6573398600000000 0.9923780100000000 0.8299285500000000 0.7510377000000000 0.9809644900000000 0.9809017100000000 0.1913626600000000 0.4921526600000000 0.2564849000000000 0.9628425200000000 0.3328582000000000 0.1317821700000000 0.3674584900000000 0.6714365700000000 0.3351814700000000 0.5147951500000000 0.4730499300000000 0.4222535600000000 0.0193602200000000 0.6471254200000001 0.3864369800000000 0.6574420200000000 0.6956029400000000 0.6701268000000000 0.3426601400000000 0.0076219900000000 0.1700714500000000 0.3398901000000000 0.6975878799999999 0.6729436500000000 0.0426448900000000 0.9997946400000000 0.3683983500000000 0.0193602200000000 0.3528745800000000 0.8864369800000000 0.0426448900000000 0.0002053600000000 0.8683983500000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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 1 1 0.000 0.000 0.000