# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d238a76-4499-4f9a-8939-ff7e96573d3f/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 Na3ReO5 / P3_121 (152) / materials id 28205](https://mdr.nims.go.jp/datasets/200e0e09-7fc8-41ed-b23a-7dc8128aea59) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.522945050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.761472520000000, 4.783010710000000, 0.000000000000000 ] # b - 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symbol: Na # 68 coordinates: [ 0.962705035000000, 0.811469460000000, 0.917405450000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.188530540000000, 0.151235570000000, 0.250738780000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.688530540000000, 0.151235570000000, 0.250738780000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.188530540000000, 0.651235570000000, 0.250738780000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.688530540000000, 0.651235570000000, 0.250738780000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.311469460000000, 0.462705035000000, 0.082594550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.811469460000000, 0.462705035000000, 0.082594550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.311469460000000, 0.962705035000000, 0.082594550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.811469460000000, 0.962705035000000, 0.082594550000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.037294965000000, 0.348764430000000, 0.415927880000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.537294965000000, 0.348764430000000, 0.415927880000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.037294965000000, 0.848764430000000, 0.415927880000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.537294965000000, 0.848764430000000, 0.415927880000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.151235570000000, 0.188530540000000, 0.749261220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.651235570000000, 0.188530540000000, 0.749261220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.151235570000000, 0.688530540000000, 0.749261220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.651235570000000, 0.688530540000000, 0.749261220000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.138963220000000, 0.138963220000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.638963220000000, 0.138963220000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.138963220000000, 0.638963220000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.638963220000000, 0.638963220000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.361036780000000, 0.000000000000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.861036780000000, 0.000000000000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.361036780000000, 0.500000000000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.861036780000000, 0.500000000000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000000000000000, 0.361036780000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.500000000000000, 0.361036780000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.000000000000000, 0.861036780000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.500000000000000, 0.861036780000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 93 - symbol: Re # 97 coordinates: [ 0.187919345000000, 0.187919345000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 98 coordinates: [ 0.687919345000000, 0.187919345000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 99 coordinates: [ 0.187919345000000, 0.687919345000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 100 coordinates: [ 0.687919345000000, 0.687919345000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 97 - symbol: Re # 101 coordinates: [ 0.312080655000000, 0.000000000000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 101 - symbol: Re # 102 coordinates: [ 0.812080655000000, 0.000000000000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 101 - symbol: Re # 103 coordinates: [ 0.312080655000000, 0.500000000000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 101 - symbol: Re # 104 coordinates: [ 0.812080655000000, 0.500000000000000, 0.833333330000000 ] mass: 186.207000 reduced_to: 101 - symbol: Re # 105 coordinates: [ 0.000000000000000, 0.312080655000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 105 - symbol: Re # 106 coordinates: [ 0.500000000000000, 0.312080655000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 105 - symbol: Re # 107 coordinates: [ 0.000000000000000, 0.812080655000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 105 - symbol: Re # 108 coordinates: [ 0.500000000000000, 0.812080655000000, 0.166666670000000 ] mass: 186.207000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.460195000000000, -0.568111560000000, -0.627050310000000 ] - [ -0.697374890000000, -1.217488730000000, -0.279656360000000 ] - [ -0.831563690000000, -0.212578990000000, -1.661287820000000 ]- # 2 (O) - [ -2.076137004239166, 0.919110875270814, 0.555714667302837 ] - [ 0.789847548824422, -1.601546725760834, -0.403213318959459 ] - [ 0.599880650167655, -0.613865784157489, -1.661287820000000 ]- # 3 (O) - [ -0.980193590558143, -0.157104321386454, 0.071335642697163 ] - [ -0.286367653276765, -2.697490139441858, 0.682869678959459 ] - [ 0.231683039832345, 0.826444774157490, -1.661287820000000 ]- # 4 (O) - [ -1.265700750000000, -0.802924150000000, 0.119719270000000 ] - [ -0.802924140000000, -2.192837690000000, -0.069119950000000 ] - [ 0.167995950000000, -0.096992510000000, -0.613375370000000 ]- # 5 (O) - [ -2.656406161881900, -0.000000006543298, -0.000000002587748 ] - [ 0.000000008716329, -0.802132278118100, 0.138239904231810 ] - [ 0.000000002911934, 0.193985015307617, -0.613375370000000 ]- # 6 (O) - [ -1.265700748118100, 0.802924136561452, -0.119719267412252 ] - [ 0.802924151265517, -2.192837691881900, -0.069119954231809 ] - [ -0.167995952911934, -0.096992505307617, -0.613375370000000 ]- # 7 (O) - [ -2.460194998812230, 0.568111560000000, 0.627050310000000 ] - [ 0.697374892598167, -1.217488731187770, -0.279656361310995 ] - [ 0.831563689555554, -0.212578990000000, -1.661287820000000 ]- # 8 (O) - 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