# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ec5802b-5202-4391-85ec-f44f8735802c/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 Rb2Ti(SiO3)3 / P6_3/m (176) / materials id 17037](https://mdr.nims.go.jp/datasets/a3b3a1e4-9878-4ace-bdce-eaf78e711b03) ## 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: - [ 6.913727890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.456863950000000, 5.987463990000000, 0.000000000000000 ] # b - 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symbol: Rb # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.942262200000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.942262200000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.942262200000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.942262200000000 ] mass: 85.467800 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.932822310000000, 0.703925130000000, -0.906658240000000 ] - [ 0.694123030000000, -1.847408910000000, 0.710004870000000 ] - [ -1.010768270000000, 0.851642270000000, -2.718926460000000 ]- # 2 (O) - [ -1.263389648870800, -0.307625903854470, 0.161553135133550 ] - [ -0.317428001923107, -2.516841571129200, 1.140191503588310 ] - [ 0.232159704729160, 1.301172133895241, -2.718926460000000 ]- # 3 (O) - [ -2.474134871141478, -0.381596077089652, -1.068211375133550 ] - [ -0.391398177120950, -1.306096348858521, -0.430186633588310 ] - [ -1.242927974729160, -0.449529863895241, -2.718926460000000 ]- # 4 (O) - [ -2.474134871141478, -0.381596077089652, 1.068211375133550 ] - [ -0.391398177120950, -1.306096348858521, 0.430186633588310 ] - [ 1.242927974729160, 0.449529863895241, -2.718926460000000 ]- # 5 (O) - [ -1.263389648870800, -0.307625903854470, -0.161553135133550 ] - [ -0.317428001923107, -2.516841571129200, -1.140191503588310 ] - [ -0.232159704729160, -1.301172133895241, -2.718926460000000 ]- # 6 (O) - [ -1.932822310000000, 0.703925130000000, 0.906658240000000 ] - [ 0.694123030000000, -1.847408910000000, -0.710004870000000 ] - [ 1.010768270000000, -0.851642270000000, -2.718926460000000 ]- # 7 (O) - [ -1.932822310000000, 0.703925130000000, -0.906658240000000 ] - [ 0.694123030000000, -1.847408910000000, 0.710004870000000 ] - [ -1.010768270000000, 0.851642270000000, -2.718926460000000 ]- # 8 (O) - [ -1.263389648870800, -0.307625903854470, 0.161553135133550 ] - [ -0.317428001923107, -2.516841571129200, 1.140191503588310 ] - [ 0.232159704729160, 1.301172133895241, -2.718926460000000 ]- # 9 (O) - [ -2.474134871141478, -0.381596077089652, -1.068211375133550 ] - [ -0.391398177120950, -1.306096348858521, -0.430186633588310 ] - [ -1.242927974729160, -0.449529863895241, -2.718926460000000 ]- # 10 (O) - [ -2.474134871141478, -0.381596077089652, 1.068211375133550 ] - [ -0.391398177120950, -1.306096348858521, 0.430186633588310 ] - [ 1.242927974729160, 0.449529863895241, -2.718926460000000 ]- # 11 (O) - [ -1.263389648870800, -0.307625903854470, -0.161553135133550 ] - [ -0.317428001923107, -2.516841571129200, -1.140191503588310 ] - [ -0.232159704729160, -1.301172133895241, -2.718926460000000 ]- # 12 (O) - [ -1.932822310000000, 0.703925130000000, 0.906658240000000 ] - [ 0.694123030000000, -1.847408910000000, -0.710004870000000 ] - [ 1.010768270000000, -0.851642270000000, -2.718926460000000 ]- # 13 (O) - [ -3.166753920000000, -0.408904300000000, 0.000000000000000 ] - [ -0.108387580000000, -1.405055770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365360570000000 ]- # 14 (O) - [ -2.069474261885177, 0.741902285414404, 0.000000000000000 ] - [ 1.042419006321762, -2.502335428114823, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365360570000000 ]- # 15 (O) - [ -1.621486352738390, -0.783773067490419, 0.000000000000000 ] - [ -0.483256344608179, -2.950323337261609, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365360570000000 ]- # 16 (O) - [ -1.621486352738390, -0.783773067490419, 0.000000000000000 ] - [ -0.483256344608179, -2.950323337261609, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365360570000000 ]- # 17 (O) - [ -2.069474261885177, 0.741902285414404, 0.000000000000000 ] - [ 1.042419006321762, -2.502335428114823, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365360570000000 ]- # 18 (O) - [ -3.166753920000000, -0.408904300000000, 0.000000000000000 ] - [ -0.108387580000000, -1.405055770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.365360570000000 ]- # 19 (Si) - [ 3.896565390000000, -0.204585360000000, 0.000000000000000 ] - [ -0.842167340000000, 3.038395090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940041120000000 ]- # 20 (Si) - [ 2.799680449649714, 0.208880525757231, 0.000000000000000 ] - [ -0.428701456407172, 4.135280030350287, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940041120000000 ]- # 21 (Si) - [ 3.706194879551640, 0.952077806333405, 0.000000000000000 ] - [ 0.314495825085478, 3.228765600448360, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940041120000000 ]- # 22 (Si) - [ 3.706194879551640, 0.952077806333405, 0.000000000000000 ] - [ 0.314495825085478, 3.228765600448360, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940041120000000 ]- # 23 (Si) - [ 2.799680449649714, 0.208880525757231, 0.000000000000000 ] - [ -0.428701456407172, 4.135280030350287, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940041120000000 ]- # 24 (Si) - 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