# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34536d13-1ba0-43ef-a8f8-e1e6b0900432/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 Rb2O / Pbca (61) / materials id 776890](https://mdr.nims.go.jp/datasets/560e12b2-9ab1-4a59-a935-a23d7e320988) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.765624310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.514513950000000, 0.000000000000000 ] # b - 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symbol: O # 66 coordinates: [ 0.616339085000000, 0.114746940000000, 0.233427315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.116339085000000, 0.114746940000000, 0.733427315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.616339085000000, 0.114746940000000, 0.733427315000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.366339085000000, 0.114746940000000, 0.016572685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.866339085000000, 0.114746940000000, 0.016572685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.366339085000000, 0.114746940000000, 0.516572685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.866339085000000, 0.114746940000000, 0.516572685000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.366339085000000, 0.385253060000000, 0.266572685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.866339085000000, 0.385253060000000, 0.266572685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.366339085000000, 0.385253060000000, 0.766572685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.866339085000000, 0.385253060000000, 0.766572685000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.116339085000000, 0.385253060000000, 0.483427315000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.616339085000000, 0.385253060000000, 0.483427315000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.116339085000000, 0.385253060000000, 0.983427315000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.616339085000000, 0.385253060000000, 0.983427315000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.133660915000000, 0.614746940000000, 0.233427315000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.633660915000000, 0.614746940000000, 0.233427315000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.133660915000000, 0.614746940000000, 0.733427315000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.633660915000000, 0.614746940000000, 0.733427315000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.383660915000000, 0.614746940000000, 0.016572685000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.883660915000000, 0.614746940000000, 0.016572685000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.383660915000000, 0.614746940000000, 0.516572685000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.883660915000000, 0.614746940000000, 0.516572685000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.133660915000000, 0.885253060000000, 0.483427315000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.633660915000000, 0.885253060000000, 0.483427315000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.133660915000000, 0.885253060000000, 0.983427315000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.633660915000000, 0.885253060000000, 0.983427315000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.383660915000000, 0.885253060000000, 0.266572685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.883660915000000, 0.885253060000000, 0.266572685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.383660915000000, 0.885253060000000, 0.766572685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.883660915000000, 0.885253060000000, 0.766572685000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Rb) - [ 1.040907830000000, -0.007345350000000, -0.016792770000000 ] - [ -0.011107020000000, 0.881188630000000, 0.036274950000000 ] - [ -0.009806130000000, 0.003824560000000, 1.071592020000000 ]- # 2 (Rb) - [ 1.040907830000000, -0.007345350000000, 0.016792770000000 ] - [ -0.011107020000000, 0.881188630000000, -0.036274950000000 ] - [ 0.009806130000000, -0.003824560000000, 1.071592020000000 ]- # 3 (Rb) - [ 1.091620440000000, -0.057178180000000, 0.011820700000000 ] - [ -0.074241850000000, 1.214879730000000, 0.092664920000000 ] - [ -0.048269580000000, 0.136670570000000, 1.085007770000000 ]- # 4 (Rb) - [ 1.091620440000000, -0.057178180000000, -0.011820700000000 ] - [ -0.074241850000000, 1.214879730000000, -0.092664920000000 ] - [ 0.048269580000000, -0.136670570000000, 1.085007770000000 ]- # 5 (Rb) - [ 1.091620440000000, 0.057178180000000, -0.011820700000000 ] - [ 0.074241850000000, 1.214879730000000, 0.092664920000000 ] - [ 0.048269580000000, 0.136670570000000, 1.085007770000000 ]- # 6 (Rb) - [ 1.091620440000000, 0.057178180000000, 0.011820700000000 ] - [ 0.074241850000000, 1.214879730000000, -0.092664920000000 ] - [ -0.048269580000000, -0.136670570000000, 1.085007770000000 ]- # 7 (Rb) - [ 1.040907830000000, 0.007345350000000, -0.016792770000000 ] - [ 0.011107020000000, 0.881188630000000, -0.036274950000000 ] - [ -0.009806130000000, -0.003824560000000, 1.071592020000000 ]- # 8 (Rb) - [ 1.040907830000000, 0.007345350000000, 0.016792770000000 ] - [ 0.011107020000000, 0.881188630000000, 0.036274950000000 ] - [ 0.009806130000000, 0.003824560000000, 1.071592020000000 ]- # 9 (Rb) - [ 1.040907830000000, 0.007345350000000, 0.016792770000000 ] - [ 0.011107020000000, 0.881188630000000, 0.036274950000000 ] - [ 0.009806130000000, 0.003824560000000, 1.071592020000000 ]- # 10 (Rb) - [ 1.040907830000000, 0.007345350000000, -0.016792770000000 ] - [ 0.011107020000000, 0.881188630000000, -0.036274950000000 ] - [ -0.009806130000000, -0.003824560000000, 1.071592020000000 ]- # 11 (Rb) - [ 1.091620440000000, 0.057178180000000, -0.011820700000000 ] - [ 0.074241850000000, 1.214879730000000, 0.092664920000000 ] - [ 0.048269580000000, 0.136670570000000, 1.085007770000000 ]- # 12 (Rb) - [ 1.091620440000000, 0.057178180000000, 0.011820700000000 ] - [ 0.074241850000000, 1.214879730000000, -0.092664920000000 ] - [ -0.048269580000000, -0.136670570000000, 1.085007770000000 ]- # 13 (Rb) - [ 1.091620440000000, -0.057178180000000, -0.011820700000000 ] - [ -0.074241850000000, 1.214879730000000, -0.092664920000000 ] - [ 0.048269580000000, -0.136670570000000, 1.085007770000000 ]- # 14 (Rb) - [ 1.091620440000000, -0.057178180000000, 0.011820700000000 ] - [ -0.074241850000000, 1.214879730000000, 0.092664920000000 ] - [ -0.048269580000000, 0.136670570000000, 1.085007770000000 ]- # 15 (Rb) - [ 1.040907830000000, -0.007345350000000, 0.016792770000000 ] - [ -0.011107020000000, 0.881188630000000, -0.036274950000000 ] - [ 0.009806130000000, -0.003824560000000, 1.071592020000000 ]- # 16 (Rb) - [ 1.040907830000000, -0.007345350000000, -0.016792770000000 ] - [ -0.011107020000000, 0.881188630000000, 0.036274950000000 ] - [ -0.009806130000000, 0.003824560000000, 1.071592020000000 ]- # 17 (O) - [ -2.132528260000000, -0.040434380000000, -0.047564860000000 ] - [ -0.024312200000000, -2.096068350000000, 0.093064170000000 ] - [ -0.063107350000000, 0.019120000000000, -2.156599790000000 ]- # 18 (O) - [ -2.132528260000000, -0.040434380000000, 0.047564860000000 ] - [ -0.024312200000000, -2.096068350000000, -0.093064170000000 ] - [ 0.063107350000000, -0.019120000000000, -2.156599790000000 ]- # 19 (O) - [ -2.132528260000000, 0.040434380000000, 0.047564860000000 ] - [ 0.024312200000000, -2.096068350000000, 0.093064170000000 ] - [ 0.063107350000000, 0.019120000000000, -2.156599790000000 ]- # 20 (O) - [ -2.132528260000000, 0.040434380000000, -0.047564860000000 ] - [ 0.024312200000000, -2.096068350000000, -0.093064170000000 ] - [ -0.063107350000000, -0.019120000000000, -2.156599790000000 ]- # 21 (O) - [ -2.132528260000000, 0.040434380000000, 0.047564860000000 ] - [ 0.024312200000000, -2.096068350000000, 0.093064170000000 ] - [ 0.063107350000000, 0.019120000000000, -2.156599790000000 ]- # 22 (O) - [ -2.132528260000000, 0.040434380000000, -0.047564860000000 ] - [ 0.024312200000000, -2.096068350000000, -0.093064170000000 ] - [ -0.063107350000000, -0.019120000000000, -2.156599790000000 ]- # 23 (O) - [ -2.132528260000000, -0.040434380000000, 0.047564860000000 ] - [ -0.024312200000000, -2.096068350000000, -0.093064170000000 ] - [ 0.063107350000000, -0.019120000000000, -2.156599790000000 ]- # 24 (O) - [ -2.132528260000000, -0.040434380000000, -0.047564860000000 ] - [ -0.024312200000000, -2.096068350000000, 0.093064170000000 ] - [ -0.063107350000000, 0.019120000000000, -2.156599790000000 ]dielectric_constant: - [ 4.014459360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.964106890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.992918670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0305859300000000, 0.0008114700000000, 0.0026646200000000 ] - [ 0.0010890300000000, -0.0006456600000000, -0.0003508000000000 ] - [ -0.0000364300000000, -0.0006143400000000, -0.0003580100000000 ] - [ 0.0001726200000000, -0.0006495100000000, -0.0003106200000000 ] - [ 0.0099947400000000, -0.0004064100000000, 0.0009993700000000 ] - [ 0.0102305300000000, -0.0007862000000000, 0.0000921800000000 ] - [ 0.0000801900000000, -0.0006340400000000, 0.0002859900000000 ] - [ 0.0000800600000000, -0.0006416100000000, 0.0003211100000000 ] - [ 0.0007009200000000, -0.0006551600000000, 0.0001966000000000 ] - 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