# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30316304-507e-4d21-a81b-da465ecf1cfb/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 Mg3P2(HO)16 / C2/m (12) / materials id 24638](https://mdr.nims.go.jp/datasets/9bbadcc3-53a5-45e9-af73-f738a468f9a5) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 64H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 12Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 8P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 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 H O Mg P 1.0 10.0494244300000002 0.0000000000000000 -0.0129375800000000 0.0000000000000000 12.9773681300000003 0.0000000000000000 -1.2368994200000001 0.0000000000000000 4.4657609000000003 H O Mg P 32 32 6 4Direct 0.4709422100000000 0.2864100600000000 0.7171705300000000 0.5290577900000000 0.2864100600000000 0.2828294700000000 0.5290577900000000 0.7135899400000000 0.2828294700000000 0.4709422100000000 0.7135899400000000 0.7171705300000000 0.3751039700000000 0.1993008400000000 0.5048832000000000 0.3751039700000000 0.8006991600000000 0.5048832000000000 0.1909714400000000 0.1263268600000000 0.9649706500000000 0.8090285600000000 0.1263268600000000 0.0350293500000000 0.8090285600000000 0.8736731400000000 0.0350293500000000 0.1909714400000000 0.8736731400000000 0.9649706500000000 0.1256101100000000 0.0809404600000000 0.6355439600000000 0.8743898900000000 0.0809404600000000 0.3644560400000000 0.8743898900000000 0.9190595400000000 0.3644560400000000 0.1256101100000000 0.9190595400000000 0.6355439600000000 0.6248960299999999 0.1993008400000000 0.4951168000000000 0.6248960299999999 0.8006991600000000 0.4951168000000000 0.9709422100000000 0.7864100600000000 0.7171705300000000 0.0290577900000000 0.7864100600000000 0.2828294700000000 0.0290577900000000 0.2135899400000000 0.2828294700000000 0.9709422100000000 0.2135899400000000 0.7171705300000000 0.8751039700000000 0.6993008400000000 0.5048832000000000 0.8751039700000000 0.3006991600000000 0.5048832000000000 0.6909714400000000 0.6263268600000000 0.9649706500000000 0.3090285600000000 0.6263268600000000 0.0350293500000000 0.3090285600000000 0.3736731400000000 0.0350293500000000 0.6909714400000000 0.3736731400000000 0.9649706500000000 0.6256101100000000 0.5809404600000000 0.6355439600000000 0.3743898900000000 0.5809404600000000 0.3644560400000000 0.3743898900000000 0.4190595400000000 0.3644560400000000 0.6256101100000000 0.4190595400000000 0.6355439600000000 0.1248960300000000 0.6993008400000000 0.4951168000000000 0.1248960300000000 0.3006991600000000 0.4951168000000000 0.5993421000000000 0.6147847799999999 0.8095521999999999 0.4056529600000000 0.7718323100000000 0.7121468600000000 0.5943470399999999 0.7718323100000000 0.2878531400000000 0.5943470399999999 0.2281676900000000 0.2878531400000000 0.4056529600000000 0.2281676900000000 0.7121468600000000 0.5993421000000000 0.3852152200000000 0.8095521999999999 0.6604300800000000 0.9002516300000000 0.7777712999999999 0.3395699200000000 0.9002516300000000 0.2222287000000000 0.3395699200000000 0.0997483700000000 0.2222287000000000 0.6604300800000000 0.0997483700000000 0.7777712999999999 0.4008424700000000 0.0000000000000000 0.7129782300000000 0.5991575300000000 0.0000000000000000 0.2870217700000000 0.1573669100000000 0.0000000000000000 0.3854140700000000 0.8426330900000000 0.0000000000000000 0.6145859300000001 0.4006579000000000 0.6147847799999999 0.1904478000000000 0.4006579000000000 0.3852152200000000 0.1904478000000000 0.0993421000000000 0.1147847800000000 0.8095521999999999 0.9056529600000001 0.2718323100000000 0.7121468600000000 0.0943470400000000 0.2718323100000000 0.2878531400000000 0.0943470400000000 0.7281676900000000 0.2878531400000000 0.9056529600000001 0.7281676900000000 0.7121468600000000 0.0993421000000000 0.8852152200000000 0.8095521999999999 0.1604300800000000 0.4002516300000000 0.7777712999999999 0.8395699200000000 0.4002516300000000 0.2222287000000000 0.8395699200000000 0.5997483699999999 0.2222287000000000 0.1604300800000000 0.5997483699999999 0.7777712999999999 0.9008424700000000 0.5000000000000000 0.7129782300000000 0.0991575300000000 0.5000000000000000 0.2870217700000000 0.6573669100000000 0.5000000000000000 0.3854140700000000 0.3426330900000000 0.5000000000000000 0.6145859300000001 0.9006579000000000 0.1147847800000000 0.1904478000000000 0.9006579000000000 0.8852152200000000 0.1904478000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.8857472200000001 0.0000000000000000 0.5000000000000000 0.1142527800000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.3857472200000000 0.0000000000000000 0.0000000000000000 0.6142527799999999 0.0000000000000000 0.6864556700000000 0.0000000000000000 0.6158873300000001 0.3135443300000000 0.0000000000000000 0.3841126700000000 0.1864556700000000 0.5000000000000000 0.6158873300000001 0.8135443300000000 0.5000000000000000 0.3841126700000000vasp-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 1 4 0.000 0.000 0.000