# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/afeb3d77-2397-46e6-b628-19045c571675/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 SrBNO / P2_1/c (14) / materials id 554759](https://mdr.nims.go.jp/datasets/c82a7410-9410-4772-9aad-ebdcdcfb8c31) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.568352960000000, 0.000000000000000, 0.041455820000000 ] # a - [ 0.000000000000000, 7.836012440000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.038221690000000, 0.364831260000000, 0.892935430000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.029704880000000, 0.890723390000000, 0.886535470000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.970295120000000, 0.109276610000000, 0.113464530000000 ] mass: 87.620000 - symbol: B # 13 coordinates: [ 0.601965300000000, 0.279746750000000, 0.893690560000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.598189770000000, 0.531106020000000, 0.388569740000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.240265920000000, 0.127304190000000, 0.792009910000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.601965300000000, 0.220253250000000, 0.393690560000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.598189770000000, 0.968893980000000, 0.888569740000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.398034700000000, 0.779746750000000, 0.606309440000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.401810230000000, 0.031106020000000, 0.111430260000000 ] mass: 10.811000 - 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symbol: Sr # 7 coordinates: [ 0.029704880000000, 0.609276610000000, 0.386535470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.961778310000000, 0.864831260000000, 0.607064570000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.970295120000000, 0.390723390000000, 0.613464530000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.038221690000000, 0.364831260000000, 0.892935430000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.029704880000000, 0.890723390000000, 0.886535470000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.970295120000000, 0.109276610000000, 0.113464530000000 ] mass: 87.620000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.601965300000000, 0.279746750000000, 0.893690560000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.598189770000000, 0.531106020000000, 0.388569740000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.240265920000000, 0.127304190000000, 0.792009910000000 ] mass: 10.811000 reduced_to: 15 - 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symbol: O # 43 coordinates: [ 0.269146330000000, 0.582136860000000, 0.038888240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.725259050000000, 0.673590690000000, 0.448433290000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.995834360000000, 0.371310480000000, 0.238773280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.004165640000000, 0.871310480000000, 0.261226720000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.995834360000000, 0.128689520000000, 0.738773280000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.730853670000000, 0.417863140000000, 0.961111760000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 13.136705920000001, 0.000000000000000, 0.082911640000000 ] # a - [ 0.000000000000000, 7.836012440000000, 0.000000000000000 ] # b - [ -6.144110740000000, 0.000000000000000, 11.710874759999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.019110845000000, 0.135168740000000, 0.392935430000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.519110845000000, 0.135168740000000, 0.392935430000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.282124780000000, 0.375855840000000, 0.175106620000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.782124780000000, 0.375855840000000, 0.175106620000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.282124780000000, 0.124144160000000, 0.675106620000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.782124780000000, 0.124144160000000, 0.675106620000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.217875220000000, 0.875855840000000, 0.324893380000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.717875220000000, 0.875855840000000, 0.324893380000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.217875220000000, 0.624144160000000, 0.824893380000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.717875220000000, 0.624144160000000, 0.824893380000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.480889155000000, 0.635168740000000, 0.107064570000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.980889155000000, 0.635168740000000, 0.107064570000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.014852440000000, 0.609276610000000, 0.386535470000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.514852440000000, 0.609276610000000, 0.386535470000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.480889155000000, 0.864831260000000, 0.607064570000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.980889155000000, 0.864831260000000, 0.607064570000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.485147560000000, 0.390723390000000, 0.613464530000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.985147560000000, 0.390723390000000, 0.613464530000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.019110845000000, 0.364831260000000, 0.892935430000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.519110845000000, 0.364831260000000, 0.892935430000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.014852440000000, 0.890723390000000, 0.886535470000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.514852440000000, 0.890723390000000, 0.886535470000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.485147560000000, 0.109276610000000, 0.113464530000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.985147560000000, 0.109276610000000, 0.113464530000000 ] mass: 87.620000 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.300982650000000, 0.279746750000000, 0.893690560000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.800982650000000, 0.279746750000000, 0.893690560000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.299094885000000, 0.531106020000000, 0.388569740000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.799094885000000, 0.531106020000000, 0.388569740000000 ] mass: 10.811000 reduced_to: 27 - 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