# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ec41e08-e1c5-4540-9aaa-6263cd7c1a74/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 NaGa3Se5 / P2_12_12_1 (19) / materials id 570622](https://mdr.nims.go.jp/datasets/bf224246-4546-46e1-84a1-247777c187cf) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 48Ga 69.72300000 13.00000000 PAW_PBE Ga_d 06Jul2010 80Se 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 = 367.498300 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 Na Ga Se 1.0 9.7097966400000004 0.0000000000000000 0.0000001500000000 0.0000000000000000 13.5938604299999994 0.0000000000000000 0.0000006400000000 0.0000000000000000 26.9047792500000007 Na Ga Se 16 48 80Direct 0.2460701100000000 0.0026128000000000 0.5598230700000000 0.4963299300000000 0.6333318600000000 0.6281248699999999 0.2495401100000000 0.5065249300000000 0.3113064700000000 0.7460701500000000 0.4973871500000000 0.4401769600000000 0.9897445200000000 0.8817505800000001 0.8779381600000000 0.7504598900000000 0.0065249300000000 0.1886935300000000 0.7539298900000000 0.5026128000000001 0.9401769300000000 0.0036703600000000 0.3666680900000000 0.1281249000000000 0.7495403300000000 0.9934750500000000 0.6886935400000000 0.5102554100000001 0.1182494300000000 0.3779381800000000 0.9963296400000000 0.8666680900000000 0.3718751000000000 0.2504596700000000 0.4934750500000000 0.8113064600000000 0.2539298500000000 0.9973871500000000 0.0598230400000000 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0.5577193600000000 0.6774194499999999 0.3816131700000000 0.7824733100000000 0.8201822800000000 0.7070972500000000 0.9134584100000001 0.7633870000000000 0.5006178400000000 0.6508624700000001 0.4130460000000000 0.3339986400000000 0.1879581600000000 0.3310839800000000 0.8873778999999999 0.2097917900000000 0.2608185500000000 0.5021636800000000 0.5981254400000000 0.4270858000000000 0.6001646400000000 0.2308686100000000 0.8161107400000001 0.1423495600000000 0.0367757700000000 0.4972802700000000 0.0605927900000000 0.1262705800000000 0.6798179000000000 0.2929027300000000 0.4134584100000000 0.2391814800000000 0.4978363500000000 0.0981254300000000 0.4372843000000000 0.5988477200000000 0.7346080800000000 0.1689159900000000 0.1126221300000000 0.7097917899999999 0.5676445800000001 0.5844520799999999 0.5165415200000000 0.9323553800000000 0.4155479300000000 0.0165415400000000 0.5007592300000000 0.0490646800000000 0.6240774499999999 0.8180056800000000 0.7144564700000000 0.4174880300000000 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0.2144564700000000 0.0825119700000000 0.8182492600000000 0.1319653000000000 0.5375487500000000 0.1817507400000000 0.6319653000000001 0.9624512500000000 0.0656442500000000 0.1748493500000000 0.9422806400000000 0.5420109700000000 0.5972297200000001 0.0151099500000000 0.6689160199999999 0.3873779000000000 0.2902082100000000 0.9130458500000000 0.1660012800000000 0.8120418700000001 0.1798177200000000 0.2070972500000000 0.5865415899999999 0.1725993800000000 0.7082638400000000 0.8315637200000000 0.0027197600000000 0.9394071900000001 0.6262705800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 367.498300 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 1 0.000 0.000 0.000