# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4d02a54-c7b5-498b-8684-b82855cf8fac/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 Pr4Si4N7ClO3 / P2_12_12_1 (19) / materials id 699390](https://mdr.nims.go.jp/datasets/3edb77bf-8cc2-47db-972b-e6d16ad50e57) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.323408960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.388270880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.524297250000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.817391260000000, 0.188434670000000, 0.043724590000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.106462620000000, 0.607431230000000, 0.101850720000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.193410450000000, 0.949641470000000, 0.178515910000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.455840400000000, 0.684089930000000, 0.191301880000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.544159600000000, 0.184089930000000, 0.308698120000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.806589550000000, 0.449641470000000, 0.321484090000000 ] mass: 140.907650 - symbol: Pr # 7 coordinates: [ 0.893537380000000, 0.107431230000000, 0.398149280000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.182608740000000, 0.688434670000000, 0.456275410000000 ] mass: 140.907650 - symbol: Pr # 9 coordinates: [ 0.682608740000000, 0.811565330000000, 0.543724590000000 ] mass: 140.907650 - 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[ 0.000000000000000, 10.388270880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.524297250000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.817391260000000, 0.188434670000000, 0.043724590000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.106462620000000, 0.607431230000000, 0.101850720000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.193410450000000, 0.949641470000000, 0.178515910000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.455840400000000, 0.684089930000000, 0.191301880000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.544159600000000, 0.184089930000000, 0.308698120000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.806589550000000, 0.449641470000000, 0.321484090000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.893537380000000, 0.107431230000000, 0.398149280000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.182608740000000, 0.688434670000000, 0.456275410000000 ] mass: 140.907650 reduced_to: 8 - 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symbol: Si # 18 coordinates: [ 0.747479900000000, 0.698363150000000, 0.075875120000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.080710860000000, 0.242051480000000, 0.195593280000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.303837510000000, 0.418672540000000, 0.244507460000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.696162490000000, 0.918672540000000, 0.255492540000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.919289140000000, 0.742051480000000, 0.304406720000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.252520100000000, 0.198363150000000, 0.424124880000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.427153300000000, 0.928784480000000, 0.428773050000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.927153300000000, 0.571215520000000, 0.571226950000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.752520100000000, 0.301636850000000, 0.575875120000000 ] mass: 28.085500 reduced_to: 26 - 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symbol: O # 72 coordinates: [ 0.759806790000000, 0.932089950000000, 0.711133750000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.570698630000000, 0.714648240000000, 0.736038600000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.429301370000000, 0.214648240000000, 0.763961400000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.240193210000000, 0.432089950000000, 0.788866250000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.166892380000000, 0.165546910000000, 0.840967520000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 10.323408960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.388270880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.524297250000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.817391260000000, 0.188434670000000, 0.043724590000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.106462620000000, 0.607431230000000, 0.101850720000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.193410450000000, 0.949641470000000, 0.178515910000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.455840400000000, 0.684089930000000, 0.191301880000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.544159600000000, 0.184089930000000, 0.308698120000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.806589550000000, 0.449641470000000, 0.321484090000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.893537380000000, 0.107431230000000, 0.398149280000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.182608740000000, 0.688434670000000, 0.456275410000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.682608740000000, 0.811565330000000, 0.543724590000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.393537380000000, 0.392568770000000, 0.601850720000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 11 coordinates: [ 0.306589550000000, 0.050358530000000, 0.678515910000000 ] mass: 140.907650 reduced_to: 11 - 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