# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc8d5320-ef52-49cc-9839-db39e2f9f8c5/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 KCO2 / Pbam (55) / materials id 560616](https://mdr.nims.go.jp/datasets/bca9da16-98e6-46a2-9297-04fbadb6f9e7) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.145673830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.975021010000001, 0.000000000000000 ] # b - 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symbol: O # 99 coordinates: [ 0.137232265000000, 0.452015400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.637232265000000, 0.452015400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.137232265000000, 0.452015400000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.637232265000000, 0.452015400000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.137232265000000, 0.452015400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.637232265000000, 0.452015400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.387232265000000, 0.047984600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.887232265000000, 0.047984600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.387232265000000, 0.047984600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.887232265000000, 0.047984600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.387232265000000, 0.047984600000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.887232265000000, 0.047984600000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.387232265000000, 0.047984600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.887232265000000, 0.047984600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.233146125000000, 0.160178550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.733146125000000, 0.160178550000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.233146125000000, 0.160178550000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.733146125000000, 0.160178550000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.233146125000000, 0.160178550000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.733146125000000, 0.160178550000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.233146125000000, 0.160178550000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.733146125000000, 0.160178550000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.362767735000000, 0.547984600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.862767735000000, 0.547984600000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.362767735000000, 0.547984600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.862767735000000, 0.547984600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.362767735000000, 0.547984600000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 121 - 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