# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f227439f-50b2-423b-b767-4345d75b541d/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 Sr5B3O9F / Pnma (62) / materials id 560818](https://mdr.nims.go.jp/datasets/68d1ba8e-d9cc-45fe-bdf6-0f0097ec7048) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.210132780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.004185840000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.277447400000000, 0.930557950000000, 0.572453090000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.113462390000000, 0.750000000000000, 0.955955300000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.591122930000000, 0.089991130000000, 0.652864470000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.218964130000000, 0.046140160000000, 0.395884050000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.284545680000000, 0.750000000000000, 0.747084930000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.718964130000000, 0.046140160000000, 0.104115950000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.777447400000000, 0.569442050000000, 0.927546910000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.722552600000000, 0.069442050000000, 0.427546910000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.222552600000000, 0.430557950000000, 0.072453090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.908877070000000, 0.589991130000000, 0.152864470000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.944971250000000, 0.750000000000000, 0.536615760000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.091122930000000, 0.410008870000000, 0.847135530000000 ] mass: 15.999400 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.363464690000000, 0.250000000000000, 0.764351480000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.863464690000000, 0.250000000000000, 0.735648520000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.636535310000000, 0.750000000000000, 0.235648520000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.136535310000000, 0.750000000000000, 0.264351480000000 ] mass: 18.998403 reduced_to: 72supercell: lattice: - [ 14.420265560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.004185840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.785142940000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.144346090000000, 0.750000000000000, 0.480928300000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.644346090000000, 0.750000000000000, 0.480928300000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.126410705000000, 0.119947320000000, 0.625982120000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.626410705000000, 0.119947320000000, 0.625982120000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.235576560000000, 0.387158770000000, 0.246637830000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.735576560000000, 0.387158770000000, 0.246637830000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.123589295000000, 0.619947320000000, 0.125982120000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.623589295000000, 0.619947320000000, 0.125982120000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.485576560000000, 0.387158770000000, 0.253362170000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.985576560000000, 0.387158770000000, 0.253362170000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.014423440000000, 0.887158770000000, 0.746637830000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.514423440000000, 0.887158770000000, 0.746637830000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.373589295000000, 0.880052680000000, 0.374017880000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.873589295000000, 0.880052680000000, 0.374017880000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.264423440000000, 0.612841230000000, 0.753362170000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.764423440000000, 0.612841230000000, 0.753362170000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.376410705000000, 0.380052680000000, 0.874017880000000 ] mass: 87.620000 reduced_to: 17 - 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