# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33631684-693d-4469-b2ea-5671a2e41fd0/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 NaNbO3 / P4/mbm (127) / materials id 4419](https://mdr.nims.go.jp/datasets/4a4eaea3-7f33-4a2f-b731-dc980cd04ff8) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.511694880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.511694880000000, 0.000000000000000 ] # b - 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symbol: Nb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.181432394530519, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181432394530519, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.250657824514723 ] # c*unit_cell: lattice: - [ 5.511694880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.511694880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.989502430000000 ] # c points: - symbol: O # 1 coordinates: [ 0.694628280000000, 0.805371720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.194628280000000, 0.694628280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.805371720000000, 0.305371720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.305371720000000, 0.194628280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Nb # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 109born_effective_charge:- # 1 (O) - [ -4.561319510000000, -2.837067660000000, 0.000000000000000 ] - [ -2.837067660000000, -4.561319510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.718911810000000 ]- # 2 (O) - [ -4.561319510000000, 2.837067660000000, 0.000000000000000 ] - [ 2.837067660000000, -4.561319510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.718911810000000 ]- # 3 (O) - [ -4.561319510000000, 2.837067660000000, 0.000000000000000 ] - [ 2.837067660000000, -4.561319510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.718911810000000 ]- # 4 (O) - [ -4.561319510000000, -2.837067660000000, 0.000000000000000 ] - [ -2.837067660000000, -4.561319510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.718911810000000 ]- # 5 (O) - [ -1.670981220000000, 0.216637280000000, 0.000000000000000 ] - [ -0.216637280000000, -1.670981220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.696415260000001 ]- # 6 (O) - [ -1.670981220000000, -0.216637280000000, 0.000000000000000 ] - [ 0.216637280000000, -1.670981220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.696415260000002 ]- # 7 (Na) - [ 1.106022730000000, -0.089478560000000, 0.000000000000000 ] - [ -0.089478560000000, 1.106022730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.116585220000000 ]- # 8 (Na) - [ 1.106022730000000, 0.089478560000000, 0.000000000000000 ] - [ 0.089478560000000, 1.106022730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.116585220000000 ]- # 9 (Nb) - [ 9.687597510000000, 1.507274900000000, 0.000000000000000 ] - [ -1.507274900000000, 9.687597510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.017653660000001 ]- # 10 (Nb) - 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