# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/517948d1-d6d0-4c1a-9ac2-57e70579a054/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 Mg3(AsO4)2 / I-4 (82) / materials id 758196](https://mdr.nims.go.jp/datasets/b598d1e1-1401-4786-a8c4-ea728b514843) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 18Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 12As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 48O 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 Mg As O 1.0 6.8116046199999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.8116046199999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.8694920300000000 Mg As O 18 12 48Direct 0.2553527900000000 0.7529433200000000 0.3758568700000000 0.0000000000000000 0.5000000000000000 0.2500000000000000 0.0000000000000000 0.0000000000000000 0.2280755900000000 0.7470566800000000 0.7553527900000000 0.1241431300000000 0.7446472100000000 0.2470566800000000 0.3758568700000000 0.5000000000000000 0.0000000000000000 0.4788278200000000 0.5000000000000000 0.5000000000000000 0.2719244100000000 0.5000000000000000 0.0000000000000000 0.0211721800000000 0.2529433200000000 0.2446472100000000 0.1241431300000000 0.7553527900000000 0.2529433200000000 0.8758568700000000 0.5000000000000000 0.0000000000000000 0.7500000000000000 0.5000000000000000 0.5000000000000000 0.7280755900000000 0.2470566800000000 0.2553527900000000 0.6241431300000000 0.2446472100000000 0.7470566800000000 0.8758568700000000 0.0000000000000000 0.5000000000000000 0.9788278200000000 0.0000000000000000 0.0000000000000000 0.7719244100000000 0.0000000000000000 0.5000000000000000 0.5211721800000000 0.7529433200000000 0.7446472100000000 0.6241431300000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.1556986200000000 0.2519953100000000 0.3757332900000000 0.8443013800000000 0.7480046900000000 0.3757332900000000 0.7519953100000000 0.3443013800000000 0.1242667100000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.2480046900000000 0.6556986200000000 0.1242667100000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.6556986200000000 0.7519953100000000 0.8757332900000000 0.3443013800000000 0.2480046900000000 0.8757332900000000 0.2519953100000000 0.8443013800000000 0.6242667100000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.7480046900000000 0.1556986200000000 0.6242667100000000 0.4495348700000000 0.7078959200000000 0.4546346700000000 0.2827071100000000 0.0476748100000000 0.3939786500000000 0.2710692400000000 0.4593079700000000 0.3471297700000000 0.0406920300000000 0.7710692400000000 0.1528702300000000 0.0092478400000000 0.7037145000000000 0.4405943800000000 0.0062910900000000 0.7770645500000000 0.3044313000000000 0.9937089099999999 0.2229354500000000 0.3044313000000000 0.9907521600000000 0.2962855000000000 0.4405943800000000 0.9593079700000000 0.2289307600000000 0.1528702300000000 0.7921040800000000 0.9495348700000000 0.0453653300000000 0.7962855000000000 0.5092478400000000 0.0594056200000000 0.7289307600000000 0.5406920300000000 0.3471297700000000 0.7172928900000000 0.9523251900000000 0.3939786500000000 0.7229354500000000 0.5062910900000002 0.1955687000000000 0.7100905900000001 0.9398585100000000 0.2069772700000000 0.5504651300000001 0.2921040800000000 0.4546346700000000 0.5601414900000000 0.2100905900000000 0.2930227300000000 0.5476748100000000 0.2172928900000000 0.1060213500000000 0.4523251900000000 0.7827071100000000 0.1060213500000000 0.4398585100000000 0.7899094100000000 0.2930227300000000 0.2899094100000000 0.0601414900000000 0.2069772700000000 0.2770645500000000 0.4937089100000000 0.1955687000000000 0.2037145000000000 0.4907521600000000 0.0594056200000000 0.2078959200000000 0.0504651300000000 0.0453653300000000 0.9495348700000000 0.2078959200000000 0.9546346700000000 0.7827071100000000 0.5476748100000000 0.8939786500000000 0.7710692400000000 0.9593079700000000 0.8471297700000000 0.5406920300000000 0.2710692400000000 0.6528702300000000 0.5092478400000000 0.2037145000000000 0.9405943800000000 0.5062910900000002 0.2770645500000000 0.8044313000000000 0.4937089100000000 0.7229354500000000 0.8044313000000000 0.4907521600000000 0.7962855000000000 0.9405943800000000 0.4593079700000000 0.7289307600000000 0.6528702300000000 0.2921040800000000 0.4495348700000000 0.5453653300000000 0.2962855000000000 0.0092478400000000 0.5594056199999999 0.2289307600000000 0.0406920300000000 0.8471297700000000 0.2172928900000000 0.4523251900000000 0.8939786500000000 0.2229354500000000 0.0062910900000000 0.6955686999999999 0.2100905900000000 0.4398585100000000 0.7069772700000000 0.0504651300000000 0.7921040800000000 0.9546346700000000 0.0601414900000000 0.7100905900000001 0.7930227300000000 0.0476748100000000 0.7172928900000000 0.6060213500000000 0.9523251900000000 0.2827071100000000 0.6060213500000000 0.9398585100000000 0.2899094100000000 0.7930227300000000 0.7899094100000000 0.5601414900000000 0.7069772700000000 0.7770645500000000 0.9937089099999999 0.6955686999999999 0.7037145000000000 0.9907521600000000 0.5594056199999999 0.7078959200000000 0.5504651300000001 0.5453653300000000vasp-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 3 3 1 0.000 0.000 0.000