# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/522f0de5-2ffa-4fc8-9454-dc7b9744c8e0/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 Ag3AsSe3 / Pnma (62) / materials id 662599](https://mdr.nims.go.jp/datasets/179840ea-eb7b-4cad-b483-c1581d8e5cec) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 36Ag 107.86800000 17.00000000 PAW_PBE Ag_pv 09Dec2005 12As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 36Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 387.224500 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 Ag As Se 1.0 7.8088176000000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.3350407299999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.4674712099999994 Ag As Se 36 12 36Direct 0.7250666500000000 0.9318803800000000 0.0560338800000000 0.7749333500000000 0.4318803800000000 0.5560338800000000 0.6643173900000000 0.0158998500000000 0.8247640199999999 0.6643173900000000 0.4841001500000000 0.8247640199999999 0.8522315900000000 0.8914817500000000 0.7170391899999999 0.2772432800000000 0.2500000000000000 0.6307381400000001 0.2749333500000000 0.4318803800000000 0.9439661200000000 0.3824165100000000 0.0374314300000000 0.5579418100000000 0.1477684100000000 0.1085182500000000 0.2829608100000000 0.1175834900000000 0.5374314300000000 0.0579418100000000 0.1643173900000000 0.0158998500000000 0.6752359800000001 0.3824165100000000 0.4625685700000000 0.5579418100000000 0.8356826100000000 0.5158998500000000 0.3247640200000000 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0.5909840500000000 0.8763506599999999 0.9964814700000000 0.2500000000000000 0.9699793400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 387.224500 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 2 1 0.000 0.000 0.000