# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2fe94c93-b1f9-4a3e-aa21-34e76d3ef9cc/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 Al11AgO17 / Cmcm (63) / materials id 766293](https://mdr.nims.go.jp/datasets/db3142b5-b278-4a79-bb91-0765bc1ae9e1) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.804639955000000, -4.866779245000000, 0.000000000000000 ] # a - [ 2.804639955000000, 4.866779245000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.603863659999998 ] # c points: - symbol: Al # 1 coordinates: [ 0.667478600000000, 0.332521400000000, 0.394162950000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.667478600000000, 0.332521400000000, 0.105837050000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.832970150000000, 0.167029850000000, 0.675365990000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.832939070000000, 0.167060930000000, 0.524975340000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.832970150000000, 0.167029850000000, 0.824634010000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.668503250000000, 0.834461010000000, 0.107288420000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.832939070000000, 0.167060930000000, 0.975024660000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.668503250000000, 0.834461010000000, 0.392711580000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.834461010000000, 0.668503250000000, 0.607288420000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.834461010000000, 0.668503250000000, 0.892711580000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.165538990000000, 0.331496750000000, 0.107288420000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.165538990000000, 0.331496750000000, 0.392711580000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.167029850000000, 0.832970150000000, 0.175365990000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.331496750000000, 0.165538990000000, 0.892711580000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.331496750000000, 0.165538990000000, 0.607288420000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.167060930000000, 0.832939070000000, 0.475024660000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.167029850000000, 0.832970150000000, 0.324634010000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.167060930000000, 0.832939070000000, 0.024975340000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.332521400000000, 0.667478600000000, 0.894162950000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.332521400000000, 0.667478600000000, 0.605837050000000 ] mass: 26.981539 - symbol: Ag # 23 coordinates: [ 0.754885900000000, 0.245114100000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 24 coordinates: [ 0.245114100000000, 0.754885900000000, 0.750000000000000 ] mass: 107.868200 - symbol: O # 25 coordinates: [ 0.656866070000000, 0.343133930000000, 0.550531730000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.656866070000000, 0.343133930000000, 0.949468270000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.508719970000000, 0.005218370000000, 0.146323270000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.508719970000000, 0.005218370000000, 0.353676730000000 ] mass: 15.999400 - 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symbol: O # 39 coordinates: [ 0.994781630000000, 0.491280030000000, 0.353676730000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.813883870000000, 0.655118130000000, 0.049561820000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.813883870000000, 0.655118130000000, 0.450438180000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.999777640000000, 0.000222360000000, 0.144532010000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.999777640000000, 0.000222360000000, 0.355467990000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.000222360000000, 0.999777640000000, 0.855467990000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.000222360000000, 0.999777640000000, 0.644532010000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.186116130000000, 0.344881870000000, 0.549561820000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.186116130000000, 0.344881870000000, 0.950438180000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.166495100000000, 0.833504900000000, 0.944595030000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.005218370000000, 0.508719970000000, 0.646323270000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.005218370000000, 0.508719970000000, 0.853676730000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.344881870000000, 0.186116130000000, 0.049561820000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.344881870000000, 0.186116130000000, 0.450438180000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.166495100000000, 0.833504900000000, 0.555404970000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.175156350000000, 0.824843650000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.491280030000000, 0.994781630000000, 0.646323270000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.491280030000000, 0.994781630000000, 0.853676730000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.343133930000000, 0.656866070000000, 0.449468270000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.343133930000000, 0.656866070000000, 0.050531730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178276002632217, -0.102737349452143, 0.000000000000000 ] # a* - [ 0.178276002632217, 0.102737349452143, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.044240224372332 ] # c*unit_cell: lattice: - [ 5.609279910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.733558490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.603863659999998 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.332521400000000, 0.394162950000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.332521400000000, 0.105837050000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.167029850000000, 0.675365990000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.167060930000000, 0.524975340000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.167029850000000, 0.824634010000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.751482130000000, 0.082978880000000, 0.107288420000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.167060930000000, 0.975024660000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.751482130000000, 0.082978880000000, 0.392711580000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.251482130000000, 0.417021120000000, 0.607288420000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.251482130000000, 0.417021120000000, 0.892711580000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.248517870000000, 0.082978880000000, 0.107288420000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.248517870000000, 0.082978880000000, 0.392711580000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.332970150000000, 0.175365990000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.748517870000000, 0.417021120000000, 0.892711580000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.748517870000000, 0.417021120000000, 0.607288420000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.332939070000000, 0.475024660000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.332970150000000, 0.324634010000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.332939070000000, 0.024975340000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.500000000000000, 0.167478600000000, 0.894162950000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.167478600000000, 0.605837050000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.832521400000000, 0.394162950000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: O # 87 coordinates: [ 0.500000000000000, 0.675156350000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.666495100000000, 0.055404970000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 89 coordinates: [ 0.234501000000000, 0.579382870000000, 0.549561820000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 90 coordinates: [ 0.743030830000000, 0.748249200000000, 0.146323270000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.501141350000000, 0.641740270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.234501000000000, 0.579382870000000, 0.950438180000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.501141350000000, 0.858259730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.998858650000000, 0.141740270000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.998858650000000, 0.358259730000000 ] mass: 15.999400 reduced_to: 61 - 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