# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d692621-204f-418d-b301-9a9ec2f4439c/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 Sr4Nb2O9 / P-3 (147) / materials id 28940](https://mdr.nims.go.jp/datasets/d312157d-d441-4323-bd9c-7063648be152) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.872233970000000, 0.000000060000000, 0.000000000000000 ] # a - [ -2.936117030000000, 5.085503780000000, 0.000000000000000 ] # b - 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symbol: Nb # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.345788860000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.345788860000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.345788860000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.345788860000000 ] mass: 92.906380 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.237615850000000, 0.882108220000000, 0.695459130000000 ] - [ 0.904030150000000, -2.596936920000000, -0.564038240000000 ] - [ 0.783090230000000, -0.638499460000000, -1.833785290000000 ]- # 2 (O) - [ -2.237615850000000, 0.882108220000000, 0.695459130000000 ] - [ 0.904030150000000, -2.596936920000000, -0.564038240000000 ] - [ 0.783090230000000, -0.638499460000000, -1.833785290000000 ]- # 3 (O) - [ -3.280527254097596, -0.301904975091270, -0.836201010163524 ] - [ -0.279983035244816, -1.554025515902404, -0.320266151427017 ] - [ -0.944501866958491, -0.358926305394534, -1.833785290000000 ]- # 4 (O) - [ -3.280527254097596, -0.301904975091270, -0.836201010163524 ] - [ -0.279983035244816, -1.554025515902404, -0.320266151427017 ] - [ -0.944501866958491, -0.358926305394534, -1.833785290000000 ]- # 5 (O) - [ -1.733686050947417, -0.613086148653508, 0.140741880163524 ] - [ -0.591164211204568, -3.100866719052583, 0.884304391427017 ] - [ 0.161411636958491, 0.997425765394534, -1.833785290000000 ]- # 6 (O) - [ -1.733686050947417, -0.613086148653508, 0.140741880163524 ] - [ -0.591164211204568, -3.100866719052583, 0.884304391427017 ] - [ 0.161411636958491, 0.997425765394534, -1.833785290000000 ]- # 7 (O) - [ -2.354289640000000, 0.734173570000000, 0.000025440000000 ] - [ 0.705508670000000, -2.331073140000000, -0.000014270000000 ] - [ 0.000046120000000, -0.000023750000000, -2.158013390000000 ]- # 8 (O) - [ -2.354289640000000, 0.734173570000000, 0.000025440000000 ] - [ 0.705508670000000, -2.331073140000000, -0.000014270000000 ] - [ 0.000046120000000, -0.000023750000000, -2.158013390000000 ]- # 9 (O) - [ -2.960277961542568, -0.355641153394021, -0.000025078182518 ] - [ -0.384306045299981, -1.725084818457432, -0.000014896686190 ] - [ -0.000043628103334, -0.000028066091769, -2.158013390000000 ]- # 10 (O) - [ -2.960277961542568, -0.355641153394021, -0.000025078182518 ] - [ -0.384306045299981, -1.725084818457432, -0.000014896686190 ] - [ -0.000043628103334, -0.000028066091769, -2.158013390000000 ]- # 11 (O) - [ -1.713476568398573, -0.335535072806977, -0.000000361817482 ] - [ -0.364199968245137, -2.971886211601427, 0.000029166686190 ] - [ -0.000002491896666, 0.000051816091769, -2.158013390000000 ]- # 12 (O) - [ -1.713476568398573, -0.335535072806977, -0.000000361817482 ] - [ -0.364199968245137, -2.971886211601427, 0.000029166686190 ] - [ -0.000002491896666, 0.000051816091769, -2.158013390000000 ]- # 13 (O) - [ -1.733732110000000, -0.613171070000000, -0.140778490000000 ] - [ -0.591224760000000, -3.100823870000001, -0.884334810000000 ] - [ -0.161388440000000, -0.997387110000000, -1.833769680000000 ]- # 14 (O) - [ -1.733732110000000, -0.613171070000000, -0.140778490000000 ] - [ -0.591224760000000, -3.100823870000001, -0.884334810000000 ] - [ -0.161388440000000, -0.997387110000000, -1.833769680000000 ]- # 15 (O) - [ -3.280569622490498, -0.301842295492109, 0.836245658338833 ] - [ -0.279895983095477, -1.553986357509502, 0.320249655665150 ] - [ 0.944456791925712, 0.358927066852624, -1.833769680000000 ]- # 16 (O) - [ -3.280569622490498, -0.301842295492109, 0.836245658338833 ] - [ -0.279895983095477, -1.553986357509502, 0.320249655665150 ] - [ 0.944456791925712, 0.358927066852624, -1.833769680000000 ]- # 17 (O) - [ -2.237532237554566, 0.882093902921460, -0.695467168338833 ] - [ 0.904040205471748, -2.597023742445435, 0.564085154334850 ] - [ -0.783068351925712, 0.638460043147376, -1.833769680000000 ]- # 18 (O) - [ -2.237532237554566, 0.882093902921460, -0.695467168338833 ] - [ 0.904040205471748, -2.597023742445435, 0.564085154334850 ] - [ -0.783068351925712, 0.638460043147376, -1.833769680000000 ]- # 19 (Sr) - [ 2.730064480000000, 0.338933490000000, 0.000000000000000 ] - [ -0.338933500000000, 2.730064480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.847869390000000 ]- # 20 (Sr) - [ 2.860289010000000, -0.136063700000000, 0.000000000000000 ] - [ 0.136063700000000, 2.860289010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.861434640000000 ]- # 21 (Sr) - [ 2.860289010000000, -0.136063700000000, 0.000000000000000 ] - [ 0.136063700000000, 2.860289010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.861434640000000 ]- # 22 (Sr) - [ 2.871152040000000, 0.032270360000000, 0.000000000000000 ] - [ -0.032270360000000, 2.871152040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.576410120000000 ]- # 23 (Sr) - [ 2.860371200000000, -0.136111730000000, 0.000000000000000 ] - [ 0.136111740000000, 2.860371200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.861354730000000 ]- # 24 (Sr) - [ 2.860371200000000, -0.136111730000000, 0.000000000000000 ] - [ 0.136111740000000, 2.860371200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.861354730000000 ]- # 25 (Sr) - [ 2.729794940000000, 0.338852350000000, 0.000000000000000 ] - [ -0.338852350000000, 2.729794940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.848202540000000 ]- # 26 (Sr) - [ 2.871152040000000, 0.032270360000000, 0.000000000000000 ] - [ -0.032270360000000, 2.871152040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.576410120000000 ]- # 27 (Nb) - [ 5.104927500000000, -0.038063480000000, 0.000000000000000 ] - [ 0.038063480000000, 5.104927500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.164754580000000 ]- # 28 (Nb) - [ 5.104927500000000, -0.038063480000000, 0.000000000000000 ] - [ 0.038063480000000, 5.104927500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.164754580000000 ]- # 29 (Nb) - [ 5.105037850000000, -0.038119360000000, 0.000000000000000 ] - 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