# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5454773-57ac-47f3-8575-7ade6ba5aa56/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 CaMgB6H12O17 / P2/c (13) / materials id 781555](https://mdr.nims.go.jp/datasets/945c0633-b202-4343-9ea9-281ac4758240) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 4Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 24B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 48H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 68O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Ca Mg B H O 1.0 11.6692712200000006 0.0000000800000000 -0.0714610000000000 0.0000000500000000 6.6195732300000003 -0.0000000100000000 -1.7787413900000000 -0.0000000200000000 8.0294737299999994 Ca Mg B H O 2 2 12 24 34Direct 0.5000000000000000 0.5181888600000000 0.7500000099999999 0.5000000000000000 0.4818111400000000 0.2499999900000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2304874000000000 0.4943592300000000 0.8449241900000000 0.2242272100000000 0.7160762400000000 0.5947000099999999 0.2304874000000000 0.5056407700000001 0.3449241900000000 0.2242272100000000 0.2839237500000000 0.0947000100000000 0.3853395500000000 0.2366484800000000 0.9520439800000000 0.3853395500000000 0.7633515100000000 0.4520439900000000 0.6146604500000000 0.2366484900000000 0.5479560100000000 0.6146604500000000 0.7633515200000001 0.0479560200000000 0.7757727900000000 0.7160762500000000 0.9052999900000001 0.7695126000000000 0.4943592300000000 0.6550758100000000 0.7757727900000000 0.2839237600000000 0.4052999900000000 0.7695126000000000 0.5056407700000001 0.1550758100000000 0.0263519000000000 0.3554323300000000 0.9028213300000000 0.0713824300000000 0.7838528000000000 0.7604412899999999 0.0263519000000000 0.6445676600000000 0.4028213500000000 0.0989824900000000 0.3778427800000000 0.5481040100000000 0.0713824300000000 0.2161472000000000 0.2604412800000000 0.2236213800000000 0.0242708100000000 0.9732350800000000 0.0989824900000000 0.6221572300000000 0.0481040300000000 0.2236213800000000 0.9757291800000000 0.4732350800000000 0.3391083200000000 0.9990030000000000 0.7806700500000000 0.4368982200000000 0.8399384200000000 0.9862677800000000 0.3391083200000000 0.0009969900000000 0.2806700500000000 0.4368982200000000 0.1600615900000000 0.4862677900000000 0.5631017800000000 0.8399384100000000 0.5137322100000000 0.6608916800000000 0.9990030100000000 0.7193299500000000 0.5631017800000000 0.1600615800000000 0.0137322200000000 0.6608916800000000 0.0009970000000000 0.2193299500000000 0.7763786200000000 0.0242708200000000 0.5267649200000000 0.9010175100000000 0.3778427700000000 0.9518959700000000 0.7763786200000000 0.9757291900000000 0.0267649200000000 0.9286175700000000 0.7838528000000000 0.7395587200000000 0.9010175100000000 0.6221572200000001 0.4518959900000000 0.9736481000000000 0.3554323400000000 0.5971786500000000 0.9286175700000000 0.2161472000000000 0.2395587100000000 0.9736481000000000 0.6445676700000000 0.0971786700000000 0.0000000000000000 0.8754648300000000 0.7500000099999999 0.0481336100000000 0.2827635200000000 0.5962421300000000 0.0000000000000000 0.1245351700000000 0.2499999900000000 0.1731194100000000 0.4462793400000000 0.9695341300000000 0.0481336200000000 0.7172364800000000 0.0962421500000000 0.1897985200000000 0.6610064800000000 0.7495630200000001 0.1706573000000000 0.9130823700000000 0.5396557100000000 0.1731194100000000 0.5537206500000000 0.4695341300000000 0.1897985200000000 0.3389935100000000 0.2495630200000000 0.1706573000000000 0.0869176200000000 0.0396557000000000 0.3255461400000000 0.3845509400000000 0.8228068900000001 0.3521697500000000 0.0259246500000000 0.9007662100000000 0.3502857900000000 0.7280211700000000 0.6102545800000000 0.3255461300000000 0.6154490600000000 0.3228068900000000 0.3521697500000000 0.9740753400000000 0.4007662300000000 0.3502857900000000 0.2719788200000000 0.1102545700000000 0.5108516100000000 0.2796540500000000 0.9726963300000000 0.4891483900000000 0.2796540600000000 0.5273036700000000 0.5108516100000000 0.7203459400000001 0.4726963300000000 0.4891483900000000 0.7203459500000000 0.0273036700000000 0.6497142100000000 0.7280211800000000 0.8897454300000001 0.6478302499999999 0.0259246600000000 0.5992337700000000 0.6744538700000000 0.3845509400000000 0.6771931099999999 0.6497142100000000 0.2719788300000000 0.3897454200000000 0.6478302499999999 0.9740753500000000 0.0992337900000000 0.6744538600000001 0.6154490600000000 0.1771931100000000 0.8293427000000000 0.9130823800000000 0.9603443000000000 0.8102014800000000 0.6610064900000000 0.7504369800000000 0.8268805900000000 0.4462793500000000 0.5304658700000000 0.8293427000000000 0.0869176300000000 0.4603442900000000 0.8102014800000000 0.3389935200000000 0.2504369800000000 0.9518663800000000 0.2827635200000000 0.9037578500000000 0.8268805900000000 0.5537206600000000 0.0304658700000000 0.9518663900000000 0.7172364800000000 0.4037578700000000vasp-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 2 3 2 0.000 0.000 0.000