# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc3c0654-3f47-4551-a9ad-f70e974e6ebd/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 SiO2 / Cmc2_1 (36) / materials id 16964](https://mdr.nims.go.jp/datasets/e3d839ac-1360-4e93-8cfd-8493e532aeae) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 48Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 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 O Si 1.0 13.9988891300000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.5967384100000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.0867004400000004 O Si 48 24Direct 0.7285173000000000 0.8788153400000001 0.5210595000000000 0.2714827000000000 0.1211846600000000 0.0210595000000000 0.2714827000000000 0.8788153400000001 0.5210595000000000 0.7285173000000000 0.1211846600000000 0.0210595000000000 0.0930555500000000 0.0702552800000000 0.0587117200000000 0.9069444500000000 0.9297447200000000 0.5587117200000000 0.9069444500000000 0.0702552800000000 0.0587117200000000 0.0930555500000000 0.9297447200000000 0.5587117200000000 0.0000000000000000 0.1942161300000000 0.9094089400000001 0.0000000000000000 0.8057838700000000 0.4094089400000000 0.0932793100000000 0.2781426200000000 0.5664310400000000 0.9067206900000000 0.7218573800000000 0.0664310400000000 0.0000000000000000 0.8461783700000001 0.9093856900000000 0.0000000000000000 0.1538216300000000 0.4093856900000000 0.2286193700000000 0.7424263900000000 0.7139912200000000 0.7713806300000000 0.2575736100000000 0.2139912200000000 0.7713806300000000 0.7424263900000000 0.7139912200000000 0.2286193700000000 0.2575736100000000 0.2139912200000000 0.2288355200000000 0.9804623800000000 0.8803448700000001 0.7711644800000000 0.0195376200000000 0.3803448700000000 0.7711644800000000 0.9804623800000000 0.8803448700000001 0.2288355200000000 0.0195376200000000 0.3803448700000000 0.0932793100000000 0.7218573800000000 0.0664310400000000 0.9067206900000000 0.2781426200000000 0.5664310400000000 0.2285173000000000 0.3788153400000000 0.5210595000000000 0.7714827000000000 0.6211846599999999 0.0210595000000000 0.7714827000000000 0.3788153400000000 0.5210595000000000 0.2285173000000000 0.6211846599999999 0.0210595000000000 0.5930555500000000 0.5702552800000000 0.0587117200000000 0.4069444500000000 0.4297447200000000 0.5587117200000000 0.4069444500000000 0.5702552800000000 0.0587117200000000 0.5930555500000000 0.4297447200000000 0.5587117200000000 0.5000000000000000 0.6942161300000000 0.9094089400000001 0.5000000000000000 0.3057838700000000 0.4094089400000000 0.5932793100000000 0.7781426200000000 0.5664310400000000 0.4067206900000000 0.2218573800000000 0.0664310400000000 0.5000000000000000 0.3461783700000000 0.9093856900000000 0.5000000000000000 0.6538216299999999 0.4093856900000000 0.7286193700000000 0.2424263900000000 0.7139912200000000 0.2713806300000000 0.7575736100000000 0.2139912200000000 0.2713806300000000 0.2424263900000000 0.7139912200000000 0.7286193700000000 0.7575736100000000 0.2139912200000000 0.7288355200000001 0.4804623800000000 0.8803448700000001 0.2711644800000000 0.5195376199999999 0.3803448700000000 0.2711644800000000 0.4804623800000000 0.8803448700000001 0.7288355200000001 0.5195376199999999 0.3803448700000000 0.5932793100000000 0.2218573800000000 0.0664310400000000 0.4067206900000000 0.7781426200000000 0.5664310400000000 0.2057277900000000 0.2890096700000000 0.5066499500000000 0.7942722100000000 0.7109903300000000 0.0066499500000000 0.7942722100000000 0.2890096700000000 0.5066499500000000 0.2057277900000000 0.7109903300000000 0.0066499500000000 0.2051397100000000 0.0484745800000000 0.0851487300000000 0.7948602900000000 0.9515254200000000 0.5851487300000000 0.7948602900000000 0.0484745800000000 0.0851487300000000 0.2051397100000000 0.9515254200000000 0.5851487300000000 0.0000000000000000 0.2257259200000000 0.6100339600000000 0.0000000000000000 0.7742740800000000 0.1100339600000000 0.0000000000000000 0.1224733600000000 0.1092973200000000 0.0000000000000000 0.8775266400000000 0.6092973200000000 0.7057277900000001 0.7890096700000000 0.5066499500000000 0.2942722100000000 0.2109903300000000 0.0066499500000000 0.2942722100000000 0.7890096700000000 0.5066499500000000 0.7057277900000001 0.2109903300000000 0.0066499500000000 0.7051397100000000 0.5484745799999999 0.0851487300000000 0.2948602900000000 0.4515254200000000 0.5851487300000000 0.2948602900000000 0.5484745799999999 0.0851487300000000 0.7051397100000000 0.4515254200000000 0.5851487300000000 0.5000000000000000 0.7257259200000000 0.6100339600000000 0.5000000000000000 0.2742740800000000 0.1100339600000000 0.5000000000000000 0.6224733600000000 0.1092973200000000 0.5000000000000000 0.3775266400000000 0.6092973200000000vasp-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 1 1 4 0.000 0.000 0.000