# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38813a3c-f4cb-404f-ab2b-e1eca4b87ad3/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 Sr7Zr(Si2O7)3 / R-3 (148) / materials id 555314](https://mdr.nims.go.jp/datasets/bc7791c5-0137-438b-b4af-37796a6844ca) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sr # 9 coordinates: [ 0.425095320000000, 0.973409910000000, 0.822848340000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 11 coordinates: [ 0.026590090000000, 0.451685410000000, 0.822848340000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 12 coordinates: [ 0.908238010000000, 0.693256760000000, 0.843818330000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 13 coordinates: [ 0.548314590000000, 0.574904680000000, 0.822848340000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 14 coordinates: [ 0.785018750000000, 0.091761990000000, 0.843818330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 15 coordinates: [ 0.973409910000000, 0.548314590000000, 0.177151660000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.091761990000000, 0.306743240000000, 0.156181670000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 3 - 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symbol: O # 99 coordinates: [ 0.666666670000000, 0.833333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 100 coordinates: [ 0.037711360000000, 0.740639150000000, 0.283234240000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 101 coordinates: [ 0.166666670000000, 0.833333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 102 coordinates: [ 0.259360850000000, 0.297072210000000, 0.283234240000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 103 coordinates: [ 0.226059720000000, 0.484544030000000, 0.029761650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 104 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 105 coordinates: [ 0.009917930000000, 0.875893560000000, 0.116706590000000 ] mass: 15.999400 reduced_to: 63supercell: lattice: - [ 13.435430380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.717715190000000, 11.635424029999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.731909480000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.640076580000000, 0.881647920000000, 0.510485000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.758428660000000, 0.640076580000000, 0.489515000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.359923420000000, 0.118352080000000, 0.489515000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.241571340000000, 0.359923420000000, 0.510485000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.881647920000000, 0.241571340000000, 0.489515000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.118352080000000, 0.758428660000000, 0.510485000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.306743240000000, 0.214981250000000, 0.843818330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.425095320000000, 0.973409910000000, 0.822848340000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 11 coordinates: [ 0.026590090000000, 0.451685410000000, 0.822848340000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 12 coordinates: [ 0.908238010000000, 0.693256760000000, 0.843818330000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 13 coordinates: [ 0.548314590000000, 0.574904680000000, 0.822848340000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 14 coordinates: [ 0.785018750000000, 0.091761990000000, 0.843818330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 15 coordinates: [ 0.973409910000000, 0.548314590000000, 0.177151660000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.091761990000000, 0.306743240000000, 0.156181670000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 3 - 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