# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8da09bfc-d772-42ae-a840-713a1b24a64d/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 LiSbO3 / C2/m (12) / materials id 770932](https://mdr.nims.go.jp/datasets/219eff64-58bb-410f-899e-7b07cdcb5540) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.657856940000000, -4.525967205000000, -0.018851400000000 ] # a - [ 2.657856940000000, 4.525967205000000, -0.018851400000000 ] # b - [ -2.129246700000000, 0.000000000000000, 4.867959990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.156893560000000, 0.156893560000000, 0.354193830000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.843106440000000, 0.843106440000000, 0.645806170000000 ] mass: 6.941000 - symbol: Sb # 3 coordinates: [ 0.669177690000000, 0.330822310000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.330822310000000, 0.669177690000000, 0.000000000000000 ] mass: 121.760000 - symbol: O # 5 coordinates: [ 0.276963670000000, 0.276963670000000, 0.764558190000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.723036330000000, 0.723036330000000, 0.235441810000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.906794100000000, 0.550552120000000, 0.780190570000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.449447880000000, 0.093205900000000, 0.219809430000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.093205900000000, 0.449447880000000, 0.219809430000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.550552120000000, 0.906794100000000, 0.780190570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188706922267474, -0.110473624167588, 0.082540446579384 ] # a* - [ 0.188706922267474, 0.110473624167588, 0.082540446579384 ] # b* - [ 0.001461552552503, 0.000000000000000, 0.206064143503631 ] # c*unit_cell: lattice: - [ 5.315713880000000, 0.000000000000000, -0.037702800000000 ] # a - [ 0.000000000000000, 9.051934409999999, 0.000000000000000 ] # b - [ -2.129246700000000, 0.000000000000000, 4.867959990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.656893560000000, 0.500000000000000, 0.354193830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.843106440000000, 0.000000000000000, 0.645806170000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.156893560000000, 0.000000000000000, 0.354193830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.343106440000000, 0.500000000000000, 0.645806170000000 ] mass: 6.941000 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.830822310000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.669177690000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.330822310000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.169177690000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.776963670000000, 0.500000000000000, 0.764558190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.723036330000000, 0.000000000000000, 0.235441810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.728673110000000, 0.821879010000000, 0.780190570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.771326890000000, 0.321879010000000, 0.219809430000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.771326890000000, 0.678120990000000, 0.219809430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.728673110000000, 0.178120990000000, 0.780190570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.276963670000000, 0.000000000000000, 0.764558190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.223036330000000, 0.500000000000000, 0.235441810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.228673110000000, 0.321879010000000, 0.780190570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.271326890000000, 0.821879010000000, 0.219809430000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.271326890000000, 0.178120990000000, 0.219809430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.228673110000000, 0.678120990000000, 0.780190570000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 10.631427759999999, 0.000000000000000, -0.075405600000000 ] # a - [ 0.000000000000000, 9.051934409999999, 0.000000000000000 ] # b - [ -4.258493400000000, 0.000000000000000, 9.735919980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.328446780000000, 0.500000000000000, 0.177096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.828446780000000, 0.500000000000000, 0.177096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.328446780000000, 0.500000000000000, 0.677096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.828446780000000, 0.500000000000000, 0.677096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.421553220000000, 0.000000000000000, 0.322903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.921553220000000, 0.000000000000000, 0.322903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.421553220000000, 0.000000000000000, 0.822903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.921553220000000, 0.000000000000000, 0.822903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.078446780000000, 0.000000000000000, 0.177096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.578446780000000, 0.000000000000000, 0.177096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.078446780000000, 0.000000000000000, 0.677096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.578446780000000, 0.000000000000000, 0.677096915000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.171553220000000, 0.500000000000000, 0.322903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.671553220000000, 0.500000000000000, 0.322903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.171553220000000, 0.500000000000000, 0.822903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.671553220000000, 0.500000000000000, 0.822903085000000 ] mass: 6.941000 reduced_to: 5 - symbol: Sb # 17 coordinates: [ 0.250000000000000, 0.830822310000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 17 - 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symbol: O # 36 coordinates: [ 0.888481835000000, 0.500000000000000, 0.882279095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.361518165000000, 0.000000000000000, 0.117720905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.861518165000000, 0.000000000000000, 0.117720905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.361518165000000, 0.000000000000000, 0.617720905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.861518165000000, 0.000000000000000, 0.617720905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.364336555000000, 0.821879010000000, 0.390095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.864336555000000, 0.821879010000000, 0.390095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.364336555000000, 0.821879010000000, 0.890095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.864336555000000, 0.821879010000000, 0.890095285000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 63 coordinates: [ 0.111518165000000, 0.500000000000000, 0.617720905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.611518165000000, 0.500000000000000, 0.617720905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.114336555000000, 0.321879010000000, 0.390095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.614336555000000, 0.321879010000000, 0.390095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.114336555000000, 0.321879010000000, 0.890095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.614336555000000, 0.321879010000000, 0.890095285000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.135663445000000, 0.821879010000000, 0.109904715000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.635663445000000, 0.821879010000000, 0.109904715000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.135663445000000, 0.821879010000000, 0.609904715000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.635663445000000, 0.821879010000000, 0.609904715000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.135663445000000, 0.178120990000000, 0.109904715000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.635663445000000, 0.178120990000000, 0.109904715000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.135663445000000, 0.178120990000000, 0.609904715000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.635663445000000, 0.178120990000000, 0.609904715000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.114336555000000, 0.678120990000000, 0.390095285000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.614336555000000, 0.678120990000000, 0.390095285000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.114336555000000, 0.678120990000000, 0.890095285000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.614336555000000, 0.678120990000000, 0.890095285000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Li) - 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