# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e4b3b6a-695c-44c1-b1d3-e028f8682e51/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 Ba5Nb4O15 / P-3m1 (164) / materials id 3563](https://mdr.nims.go.jp/datasets/51af32e2-6226-40b8-ba70-64c5e40335f9) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.812994250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.906497120000000, 5.034200680000000, 0.000000000000000 ] # b - 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symbol: Nb # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.894810250000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.894810250000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.894810250000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.894810250000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.682490910000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.682490910000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.682490910000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.682490910000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.317509090000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.317509090000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317509090000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.317509090000000 ] mass: 92.906380 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.428896010000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.428896010000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.428896010000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.428896010000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.571103990000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.571103990000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.571103990000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.571103990000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.790389530000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.790389530000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.790389530000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.790389530000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.209610470000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.209610470000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.209610470000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.209610470000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.662374610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.430425230000000, -0.698970680000000 ] - [ -0.000000000000000, -0.864475380000000, -2.177057450000000 ]- # 2 (O) - [ -2.988412575000000, 0.765588372822376, -0.605326363871091 ] - [ 0.765588379274451, -2.104387265000000, 0.349485340601214 ] - [ -0.748657641892997, 0.432237689256429, -2.177057450000000 ]- # 3 (O) - [ -2.988412575000000, -0.765588375456434, 0.605326363871091 ] - [ -0.765588376640393, -2.104387265000000, 0.349485339398786 ] - [ 0.748657641892997, 0.432237690743571, -2.177057450000000 ]- # 4 (O) - [ -2.988412575000000, -0.765588375456434, 0.605326363871091 ] - [ -0.765588376640393, -2.104387265000000, 0.349485339398786 ] - [ 0.748657641892997, 0.432237690743571, -2.177057450000000 ]- # 5 (O) - [ -2.988412575000000, 0.765588372822376, -0.605326363871091 ] - [ 0.765588379274451, -2.104387265000000, 0.349485340601214 ] - [ -0.748657641892997, 0.432237689256429, -2.177057450000000 ]- # 6 (O) - [ -1.662374610000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.430425230000000, -0.698970680000000 ] - [ -0.000000000000000, -0.864475380000000, -2.177057450000000 ]- # 7 (O) - [ -1.831121370000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.277633130000000, -1.596896710000000 ] - [ -0.000000000000000, -1.366714120000000, -2.473428260000000 ]- # 8 (O) - 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