# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37205dc9-7ba9-47e7-8f23-d1de18f6965a/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 K2O / Pbca (61) / materials id 776016](https://mdr.nims.go.jp/datasets/873819ef-27be-4e72-aaea-2044755bf483) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.417941840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.835804560000000, 0.000000150000000 ] # b - 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symbol: O # 75 coordinates: [ 0.374996345000000, 0.375001310000000, 0.999997805000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.874996345000000, 0.375001310000000, 0.999997805000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.124996345000000, 0.375001310000000, 0.250002195000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.624996345000000, 0.375001310000000, 0.250002195000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.124996345000000, 0.375001310000000, 0.750002195000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.624996345000000, 0.375001310000000, 0.750002195000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.125003655000000, 0.624998690000000, 0.000002195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.625003655000000, 0.624998690000000, 0.000002195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.125003655000000, 0.624998690000000, 0.500002195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.625003655000000, 0.624998690000000, 0.500002195000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.375003655000000, 0.624998690000000, 0.249997805000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.875003655000000, 0.624998690000000, 0.249997805000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.375003655000000, 0.624998690000000, 0.749997805000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.875003655000000, 0.624998690000000, 0.749997805000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.125003655000000, 0.875001310000000, 0.250002195000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.625003655000000, 0.875001310000000, 0.250002195000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.125003655000000, 0.875001310000000, 0.750002195000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.625003655000000, 0.875001310000000, 0.750002195000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.375003655000000, 0.875001310000000, 0.499997805000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.875003655000000, 0.875001310000000, 0.499997805000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.375003655000000, 0.875001310000000, 0.999997805000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.875003655000000, 0.875001310000000, 0.999997805000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (K) - [ 0.995977200000000, 0.000000950000000, 0.000040530000000 ] - [ 0.000006150000000, 0.995988960000000, 0.000084600000000 ] - [ 0.000023330000000, 0.000059940000000, 0.995970250000000 ]- # 2 (K) - [ 0.995977200000000, 0.000000949999116, -0.000040529999978 ] - [ 0.000006150000545, 0.995988959999556, -0.000084599999563 ] - [ -0.000023330000134, -0.000059940000408, 0.995970250000445 ]- # 3 (K) - [ 0.995962810000000, -0.000040030000000, -0.000047860000000 ] - [ -0.000061730000000, 0.995995020000000, 0.000027720000000 ] - 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[ -0.000061730000000, 0.995995020000000, 0.000027720000000 ] - [ -0.000030450000000, 0.000034660000000, 0.995970930000000 ]- # 15 (K) - [ 0.995977200000000, 0.000000949999116, -0.000040529999978 ] - [ 0.000006150000545, 0.995988959999556, -0.000084599999563 ] - [ -0.000023330000134, -0.000059940000408, 0.995970250000445 ]- # 16 (K) - [ 0.995977200000000, 0.000000950000000, 0.000040530000000 ] - [ 0.000006150000000, 0.995988960000000, 0.000084600000000 ] - [ 0.000023330000000, 0.000059940000000, 0.995970250000000 ]- # 17 (O) - [ -1.991940010000000, -0.000018560000000, -0.000088640000000 ] - [ -0.000033660000000, -1.991983990000000, -0.000041800000000 ] - [ -0.000100740000000, -0.000067410000000, -1.991941170000000 ]- # 18 (O) - [ -1.991940010000000, -0.000018559998066, 0.000088639999566 ] - [ -0.000033660002355, -1.991983990000664, 0.000041799998999 ] - [ 0.000100740000734, 0.000067410000934, -1.991941169999337 ]- # 19 (O) - [ -1.991940010000000, 0.000018560000000, 0.000088640000000 ] - [ 0.000033660000000, -1.991983990000000, -0.000041800000000 ] - [ 0.000100740000000, -0.000067410000000, -1.991941170000000 ]- # 20 (O) - [ -1.991940010000000, 0.000018559998066, -0.000088639999566 ] - [ 0.000033660002355, -1.991983990000664, 0.000041799998999 ] - [ -0.000100740000734, 0.000067410000934, -1.991941169999337 ]- # 21 (O) - [ -1.991940010000000, 0.000018560000000, 0.000088640000000 ] - [ 0.000033660000000, -1.991983990000000, -0.000041800000000 ] - [ 0.000100740000000, -0.000067410000000, -1.991941170000000 ]- # 22 (O) - [ -1.991940010000000, 0.000018559998066, -0.000088639999566 ] - [ 0.000033660002355, -1.991983990000664, 0.000041799998999 ] - [ -0.000100740000734, 0.000067410000934, -1.991941169999337 ]- # 23 (O) - [ -1.991940010000000, -0.000018559998066, 0.000088639999566 ] - [ -0.000033660002355, -1.991983990000664, 0.000041799998999 ] - [ 0.000100740000734, 0.000067410000934, -1.991941169999337 ]- # 24 (O) - [ -1.991940010000000, -0.000018560000000, -0.000088640000000 ] - 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