# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f4d442e-cf67-47af-b94b-e57f99741d38/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 Ca3SiO5 / P6_3mc (186) / materials id 37657](https://mdr.nims.go.jp/datasets/27dab753-bf3c-4682-8e35-51b0e83860e3) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.163698700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.581849350000000, 6.203945060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.450495870000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.150936530000000, 0.849063470000000, 0.231589600000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.698126940000000, 0.849063470000000, 0.231589600000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.849063470000000, 0.698126940000000, 0.731589600000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.150936530000000, 0.301873060000000, 0.231589600000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.301873060000000, 0.150936530000000, 0.731589600000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.849063470000000, 0.150936530000000, 0.731589600000000 ] mass: 40.078000 - symbol: O # 7 coordinates: [ 0.208264430000000, 0.791735570000000, 0.665222100000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.473840600000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973840600000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.583471140000000, 0.791735570000000, 0.665222100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071176790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.208264430000000, 0.416528860000000, 0.665222100000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.791735570000000, 0.583471140000000, 0.165222100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571176790000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.416528860000000, 0.208264430000000, 0.165222100000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.791735570000000, 0.208264430000000, 0.165222100000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765887480000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.265887480000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.139592693924997, 0.080593879404857, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.161187758809715, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183469545496601 ] # c*unit_cell: lattice: - [ 7.163698700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.581849350000000, 6.203945060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.450495870000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.150936530000000, 0.849063470000000, 0.231589600000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.698126940000000, 0.849063470000000, 0.231589600000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.849063470000000, 0.698126940000000, 0.731589600000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.150936530000000, 0.301873060000000, 0.231589600000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.301873060000000, 0.150936530000000, 0.731589600000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.849063470000000, 0.150936530000000, 0.731589600000000 ] mass: 40.078000 reduced_to: 6 - 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symbol: O # 16 coordinates: [ 0.791735570000000, 0.208264430000000, 0.165222100000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765887480000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.265887480000000 ] mass: 28.085500 reduced_to: 18supercell: lattice: - [ 14.327397400000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.163698700000000, 12.407890119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.900991740000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.075468265000000, 0.424531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.575468265000000, 0.424531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.075468265000000, 0.924531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.575468265000000, 0.924531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.075468265000000, 0.424531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.575468265000000, 0.424531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.075468265000000, 0.924531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.575468265000000, 0.924531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.349063470000000, 0.424531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.849063470000000, 0.424531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.349063470000000, 0.924531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.849063470000000, 0.924531735000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.349063470000000, 0.424531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.849063470000000, 0.424531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 15 coordinates: [ 0.349063470000000, 0.924531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.849063470000000, 0.924531735000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 17 coordinates: [ 0.424531735000000, 0.349063470000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.924531735000000, 0.349063470000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.424531735000000, 0.849063470000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.924531735000000, 0.849063470000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.424531735000000, 0.349063470000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.924531735000000, 0.349063470000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 23 coordinates: [ 0.424531735000000, 0.849063470000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.924531735000000, 0.849063470000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 25 coordinates: [ 0.075468265000000, 0.150936530000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.575468265000000, 0.150936530000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.075468265000000, 0.650936530000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.575468265000000, 0.650936530000000, 0.115794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.075468265000000, 0.150936530000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.575468265000000, 0.150936530000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.075468265000000, 0.650936530000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.575468265000000, 0.650936530000000, 0.615794800000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 33 coordinates: [ 0.150936530000000, 0.075468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.650936530000000, 0.075468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.150936530000000, 0.575468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.650936530000000, 0.575468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.150936530000000, 0.075468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 38 coordinates: [ 0.650936530000000, 0.075468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 39 coordinates: [ 0.150936530000000, 0.575468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 40 coordinates: [ 0.650936530000000, 0.575468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 41 coordinates: [ 0.424531735000000, 0.075468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.924531735000000, 0.075468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.424531735000000, 0.575468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.924531735000000, 0.575468265000000, 0.365794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.424531735000000, 0.075468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.924531735000000, 0.075468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 47 coordinates: [ 0.424531735000000, 0.575468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 48 coordinates: [ 0.924531735000000, 0.575468265000000, 0.865794800000000 ] mass: 40.078000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.104132215000000, 0.395867785000000, 0.332611050000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 122 coordinates: [ 0.895867785000000, 0.104132215000000, 0.082611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.395867785000000, 0.604132215000000, 0.082611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.895867785000000, 0.604132215000000, 0.082611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.395867785000000, 0.104132215000000, 0.582611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.895867785000000, 0.104132215000000, 0.582611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.395867785000000, 0.604132215000000, 0.582611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.895867785000000, 0.604132215000000, 0.582611050000000 ] mass: 15.999400 reduced_to: 121 - symbol: Si # 129 coordinates: [ 0.166666665000000, 0.333333335000000, 0.382943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 130 coordinates: [ 0.666666665000000, 0.333333335000000, 0.382943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 131 coordinates: [ 0.166666665000000, 0.833333335000000, 0.382943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 132 coordinates: [ 0.666666665000000, 0.833333335000000, 0.382943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 133 coordinates: [ 0.166666665000000, 0.333333335000000, 0.882943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 134 coordinates: [ 0.666666665000000, 0.333333335000000, 0.882943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 135 coordinates: [ 0.166666665000000, 0.833333335000000, 0.882943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 136 coordinates: [ 0.666666665000000, 0.833333335000000, 0.882943740000000 ] mass: 28.085500 reduced_to: 129 - symbol: Si # 137 coordinates: [ 0.333333335000000, 0.166666665000000, 0.132943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 138 coordinates: [ 0.833333335000000, 0.166666665000000, 0.132943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 139 coordinates: [ 0.333333335000000, 0.666666665000000, 0.132943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 140 coordinates: [ 0.833333335000000, 0.666666665000000, 0.132943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 141 coordinates: [ 0.333333335000000, 0.166666665000000, 0.632943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 142 coordinates: [ 0.833333335000000, 0.166666665000000, 0.632943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 143 coordinates: [ 0.333333335000000, 0.666666665000000, 0.632943740000000 ] mass: 28.085500 reduced_to: 137 - symbol: Si # 144 coordinates: [ 0.833333335000000, 0.666666665000000, 0.632943740000000 ] mass: 28.085500 reduced_to: 137born_effective_charge:- # 1 (Ca) - [ 2.422729830000000, -0.161709830000000, -0.033057320000000 ] - [ -0.161709830000000, 2.236003400000000, 0.019085650000000 ] - [ -0.076282810000000, 0.044041900000000, 2.336854570000000 ]- # 2 (Ca) - [ 2.422729828321663, 0.161709831007693, 0.033057317749717 ] - [ 0.161709830930284, 2.236003401678337, 0.019085653897605 ] - [ 0.076282809226369, 0.044041901339967, 2.336854570000000 ]- # 3 (Ca) - 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