# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/086a3c39-15e2-4168-bd5a-8ba5e15edf80/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 K2Zr(SiO3)3 / P6_3/m (176) / materials id 6600](https://mdr.nims.go.jp/datasets/8ec3d465-e208-4012-a7db-01d7c7e220a8) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.941859730000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.470929880000000, 6.011826870000000, 0.000000000000000 ] # b - 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symbol: Zr # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 117 - symbol: Zr # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 117 - symbol: Zr # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 117 - symbol: Zr # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.280552750000000, 0.282302220000000, -0.906412070000000 ] - [ 0.322432480000000, -1.301749160000000, 0.394364160000000 ] - [ -1.056594340000000, 0.365764190000000, -2.470894870000000 ]- # 2 (O) - [ -1.808307863841252, -0.595083192540152, -0.794735416690808 ] - [ -0.554952931745015, -1.773994046158748, -0.587793799366855 ] - [ -0.845058249405949, -0.732155444496068, -2.470894870000000 ]- # 3 (O) - [ -1.284592251095269, 0.252585581102590, -0.111676653309192 ] - [ 0.292715843196358, -2.297709658904731, 0.982157959366855 ] - [ -0.211536090594051, 1.097919634496068, -2.470894870000000 ]- # 4 (O) - [ -1.284592251095269, 0.252585581102590, 0.111676653309192 ] - [ 0.292715843196358, -2.297709658904731, -0.982157959366855 ] - [ 0.211536090594051, -1.097919634496068, -2.470894870000000 ]- # 5 (O) - [ -1.808307863841252, -0.595083192540152, 0.794735416690808 ] - [ -0.554952931745015, -1.773994046158748, 0.587793799366855 ] - [ 0.845058249405949, 0.732155444496068, -2.470894870000000 ]- # 6 (O) - [ -2.280552750000000, 0.282302220000000, 0.906412070000000 ] - [ 0.322432480000000, -1.301749160000000, -0.394364160000000 ] - [ 1.056594340000000, -0.365764190000000, -2.470894870000000 ]- # 7 (O) - [ -2.280552750000000, 0.282302220000000, -0.906412070000000 ] - [ 0.322432480000000, -1.301749160000000, 0.394364160000000 ] - [ -1.056594340000000, 0.365764190000000, -2.470894870000000 ]- # 8 (O) - [ -1.808307863841252, -0.595083192540152, -0.794735416690808 ] - [ -0.554952931745015, -1.773994046158748, -0.587793799366855 ] - [ -0.845058249405949, -0.732155444496068, -2.470894870000000 ]- # 9 (O) - [ -1.284592251095269, 0.252585581102590, -0.111676653309192 ] - [ 0.292715843196358, -2.297709658904731, 0.982157959366855 ] - [ -0.211536090594051, 1.097919634496068, -2.470894870000000 ]- # 10 (O) - [ -1.284592251095269, 0.252585581102590, 0.111676653309192 ] - [ 0.292715843196358, -2.297709658904731, -0.982157959366855 ] - [ 0.211536090594051, -1.097919634496068, -2.470894870000000 ]- # 11 (O) - [ -1.808307863841252, -0.595083192540152, 0.794735416690808 ] - [ -0.554952931745015, -1.773994046158748, 0.587793799366855 ] - [ 0.845058249405949, 0.732155444496068, -2.470894870000000 ]- # 12 (O) - [ -2.280552750000000, 0.282302220000000, 0.906412070000000 ] - [ 0.322432480000000, -1.301749160000000, -0.394364160000000 ] - [ 1.056594340000000, -0.365764190000000, -2.470894870000000 ]- # 13 (O) - [ -1.463843030000000, 0.643351970000000, 0.000000000000000 ] - [ 0.384266570000000, -2.792720800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.214306190000000 ]- # 14 (O) - [ -2.905473238237693, 0.448059020310891, 0.000000000000000 ] - [ 0.188973617225650, -1.351090591762307, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.214306190000000 ]- # 15 (O) - [ -2.015529477172133, -0.702782888076884, 0.000000000000000 ] - [ -0.961868289548630, -2.241034352827867, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.214306190000000 ]- # 16 (O) - [ -2.015529477172133, -0.702782888076884, 0.000000000000000 ] - [ -0.961868289548630, -2.241034352827867, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.214306190000000 ]- # 17 (O) - [ -2.905473238237693, 0.448059020310891, 0.000000000000000 ] - [ 0.188973617225650, -1.351090591762307, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.214306190000000 ]- # 18 (O) - [ -1.463843030000000, 0.643351970000000, 0.000000000000000 ] - [ 0.384266570000000, -2.792720800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.214306190000000 ]- # 19 (Si) - [ 3.445629230000000, -0.811625200000000, 0.000000000000000 ] - [ -0.289041660000000, 3.060254950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476200040000000 ]- # 20 (Si) - [ 3.633201251371045, 0.180746902717405, 0.000000000000000 ] - [ 0.703330443340208, 2.872682928628956, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476200040000000 ]- # 21 (Si) - [ 2.679995789455587, -0.152997012207074, 0.000000000000000 ] - [ 0.369586526328924, 3.825888390544413, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476200040000000 ]- # 22 (Si) - [ 2.679995789455587, -0.152997012207074, 0.000000000000000 ] - [ 0.369586526328924, 3.825888390544413, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476200040000000 ]- # 23 (Si) - [ 3.633201251371045, 0.180746902717405, 0.000000000000000 ] - [ 0.703330443340208, 2.872682928628956, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476200040000000 ]- # 24 (Si) - [ 3.445629230000000, -0.811625200000000, 0.000000000000000 ] - [ -0.289041660000000, 3.060254950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476200040000000 ]- # 25 (K) - [ 1.313075650000000, 0.005724320000000, 0.000000000000000 ] - [ -0.005724320000000, 1.313075650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109142070000000 ]- # 26 (K) - [ 1.313075649991513, 0.005724319993789, 0.000000000000000 ] - [ -0.005724320006211, 1.313075650008487, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109142070000000 ]- # 27 (K) - [ 1.313075649991513, 0.005724319993789, 0.000000000000000 ] - [ -0.005724320006211, 1.313075650008487, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109142070000000 ]- # 28 (K) - [ 1.313075650000000, 0.005724320000000, 0.000000000000000 ] - [ -0.005724320000000, 1.313075650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109142070000000 ]- # 29 (Zr) - [ 4.746773880000000, 0.504189340000000, 0.000000000000000 ] - [ -0.504189340000000, 4.746773880000000, 0.000000000000000 ] - 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