# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1d5ba09-de7b-4ff6-9d00-92e8047dd44a/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 Y2Si2O7 / P2_1/m (11) / materials id 561551](https://mdr.nims.go.jp/datasets/6008b923-7584-4089-b49a-f7a955855fca) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.035121590000000, 0.000000000000000, -0.013644010000000 ] # a - [ 0.000000000000000, 8.034696170000000, 0.000000000000000 ] # b - 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symbol: Si # 24 coordinates: [ 0.922586835000000, 0.250000000000000, 0.962559820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.355087590000000, 0.750000000000000, 0.315301485000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.855087590000000, 0.750000000000000, 0.315301485000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.355087590000000, 0.750000000000000, 0.815301485000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.855087590000000, 0.750000000000000, 0.815301485000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.077413165000000, 0.750000000000000, 0.037440180000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.577413165000000, 0.750000000000000, 0.037440180000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.077413165000000, 0.750000000000000, 0.537440180000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.577413165000000, 0.750000000000000, 0.537440180000000 ] mass: 28.085500 reduced_to: 29 - 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symbol: O # 51 coordinates: [ 0.333719340000000, 0.421652030000000, 0.952962350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.833719340000000, 0.421652030000000, 0.952962350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.391060400000000, 0.582842630000000, 0.265964390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.891060400000000, 0.582842630000000, 0.265964390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.391060400000000, 0.582842630000000, 0.765964390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.891060400000000, 0.582842630000000, 0.765964390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.166280660000000, 0.578347970000000, 0.047037650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.666280660000000, 0.578347970000000, 0.047037650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.166280660000000, 0.578347970000000, 0.547037650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.666280660000000, 0.578347970000000, 0.547037650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.035854200000000, 0.250000000000000, 0.405534385000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.535854200000000, 0.250000000000000, 0.405534385000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.035854200000000, 0.250000000000000, 0.905534385000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.535854200000000, 0.250000000000000, 0.905534385000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.464145800000000, 0.750000000000000, 0.094465615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.964145800000000, 0.750000000000000, 0.094465615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.464145800000000, 0.750000000000000, 0.594465615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.964145800000000, 0.750000000000000, 0.594465615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.287899860000000, 0.250000000000000, 0.157484490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.787899860000000, 0.250000000000000, 0.157484490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.287899860000000, 0.250000000000000, 0.657484490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.787899860000000, 0.250000000000000, 0.657484490000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.004475005000000, 0.250000000000000, 0.082673250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.504475005000000, 0.250000000000000, 0.082673250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.004475005000000, 0.250000000000000, 0.582673250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.504475005000000, 0.250000000000000, 0.582673250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.166280660000000, 0.921652030000000, 0.047037650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.666280660000000, 0.921652030000000, 0.047037650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.166280660000000, 0.921652030000000, 0.547037650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.666280660000000, 0.921652030000000, 0.547037650000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.108939600000000, 0.082842630000000, 0.234035610000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.608939600000000, 0.082842630000000, 0.234035610000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.108939600000000, 0.082842630000000, 0.734035610000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.608939600000000, 0.082842630000000, 0.734035610000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.212100140000000, 0.750000000000000, 0.342515510000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.712100140000000, 0.750000000000000, 0.342515510000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.212100140000000, 0.750000000000000, 0.842515510000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.712100140000000, 0.750000000000000, 0.842515510000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Y) - [ 3.606490280000000, 0.263965850000000, 0.141760580000000 ] - [ -0.173236150000000, 3.903805510000000, 0.065653740000000 ] - [ 0.145005300000000, -0.093550450000000, 3.971569770000000 ]- # 2 (Y) - [ 3.606490280000000, 0.263965850000000, 0.141760580000000 ] - [ -0.173236150000000, 3.903805510000000, 0.065653740000000 ] - [ 0.145005300000000, -0.093550450000000, 3.971569770000000 ]- # 3 (Y) - [ 3.606490280000000, -0.263965850000000, 0.141760580000000 ] - [ 0.173236150000000, 3.903805510000000, -0.065653740000000 ] - [ 0.145005300000000, 0.093550450000000, 3.971569770000000 ]- # 4 (Y) - [ 3.606490280000000, -0.263965850000000, 0.141760580000000 ] - [ 0.173236150000000, 3.903805510000000, -0.065653740000000 ] - [ 0.145005300000000, 0.093550450000000, 3.971569770000000 ]- # 5 (Si) - [ 3.596869300000000, 0.000000000000000, -0.171188930000000 ] - [ 0.000000000000000, 3.208971490000000, 0.000000000000000 ] - [ -0.202807300000000, 0.000000000000000, 2.960949350000000 ]- # 6 (Si) - [ 3.175442600000000, 0.000000000000000, -0.300701130000000 ] - [ 0.000000000000000, 3.167169500000000, 0.000000000000000 ] - [ -0.249465700000000, 0.000000000000000, 3.042575710000000 ]- # 7 (Si) - [ 3.596869300000000, 0.000000000000000, -0.171188930000000 ] - [ 0.000000000000000, 3.208971490000000, 0.000000000000000 ] - [ -0.202807300000000, 0.000000000000000, 2.960949350000000 ]- # 8 (Si) - [ 3.175442600000000, 0.000000000000000, -0.300701130000000 ] - [ 0.000000000000000, 3.167169500000000, 0.000000000000000 ] - [ -0.249465700000000, 0.000000000000000, 3.042575710000000 ]- # 9 (O) - [ -1.692273620000000, 0.343095770000000, 0.011360760000000 ] - [ 0.553780370000000, -1.920133120000000, -0.516417650000000 ] - [ 0.153620940000000, -0.513394710000000, -2.376058130000000 ]- # 10 (O) - [ -1.692273620000000, -0.343095770000000, 0.011360760000000 ] - [ -0.553780370000000, -1.920133120000000, 0.516417650000000 ] - [ 0.153620940000000, 0.513394710000000, -2.376058130000000 ]- # 11 (O) - [ -2.086547360000000, -0.507928880000000, -0.218327650000000 ] - [ -0.648129460000000, -1.972755380000000, -0.034121450000000 ] - [ -0.348296050000000, -0.182719510000000, -1.908294960000000 ]- # 12 (O) - [ -1.683028630000000, 0.000000000000000, -0.420860300000000 ] - [ 0.000000000000000, -1.707018730000000, 0.000000000000000 ] - [ -0.433439700000000, 0.000000000000000, -2.739114330000000 ]- # 13 (O) - [ -2.086547360000000, 0.507928880000000, -0.218327650000000 ] - [ 0.648129460000000, -1.972755380000000, 0.034121450000000 ] - [ -0.348296050000000, 0.182719510000000, -1.908294960000000 ]- # 14 (O) - [ -1.692273620000000, 0.343095770000000, 0.011360760000000 ] - [ 0.553780370000000, -1.920133120000000, -0.516417650000000 ] - [ 0.153620940000000, -0.513394710000000, -2.376058130000000 ]- # 15 (O) - [ -2.086547360000000, 0.507928880000000, -0.218327650000000 ] - 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