# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1edd7277-d295-4c6e-bcd6-b7f136919441/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 KAlO2 / P4_12_12 (92) / materials id 12807](https://mdr.nims.go.jp/datasets/068a4213-daf6-40b5-8ede-a8298ca681d4) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.533014350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.533014350000000, 0.000000000000000 ] # b - 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symbol: Al # 81 coordinates: [ 0.143859395000000, 0.356140605000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.643859395000000, 0.356140605000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.143859395000000, 0.856140605000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.643859395000000, 0.856140605000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.143859395000000, 0.356140605000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 86 coordinates: [ 0.643859395000000, 0.356140605000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 87 coordinates: [ 0.143859395000000, 0.856140605000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 88 coordinates: [ 0.643859395000000, 0.856140605000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 89 coordinates: [ 0.393859395000000, 0.393859395000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 90 coordinates: [ 0.893859395000000, 0.393859395000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 91 coordinates: [ 0.393859395000000, 0.893859395000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 92 coordinates: [ 0.893859395000000, 0.893859395000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 93 coordinates: [ 0.393859395000000, 0.393859395000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 94 coordinates: [ 0.893859395000000, 0.393859395000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 95 coordinates: [ 0.393859395000000, 0.893859395000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 96 coordinates: [ 0.893859395000000, 0.893859395000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.113008630000000, 0.113008630000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.613008630000000, 0.113008630000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.113008630000000, 0.613008630000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.613008630000000, 0.613008630000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.113008630000000, 0.113008630000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.613008630000000, 0.113008630000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.113008630000000, 0.613008630000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.613008630000000, 0.613008630000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.136991370000000, 0.363008630000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.636991370000000, 0.363008630000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.136991370000000, 0.863008630000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.636991370000000, 0.863008630000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.136991370000000, 0.363008630000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.636991370000000, 0.363008630000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.136991370000000, 0.863008630000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.636991370000000, 0.863008630000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 113 coordinates: [ 0.363008630000000, 0.136991370000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 114 coordinates: [ 0.863008630000000, 0.136991370000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 115 coordinates: [ 0.363008630000000, 0.636991370000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 116 coordinates: [ 0.863008630000000, 0.636991370000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 117 coordinates: [ 0.363008630000000, 0.136991370000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 118 coordinates: [ 0.863008630000000, 0.136991370000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 119 coordinates: [ 0.363008630000000, 0.636991370000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 120 coordinates: [ 0.863008630000000, 0.636991370000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 121 coordinates: [ 0.386991370000000, 0.386991370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 122 coordinates: [ 0.886991370000000, 0.386991370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 123 coordinates: [ 0.386991370000000, 0.886991370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 124 coordinates: [ 0.886991370000000, 0.886991370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 125 coordinates: [ 0.386991370000000, 0.386991370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 126 coordinates: [ 0.886991370000000, 0.386991370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 127 coordinates: [ 0.386991370000000, 0.886991370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 121 - symbol: K # 128 coordinates: [ 0.886991370000000, 0.886991370000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 121born_effective_charge:- # 1 (O) - [ -2.147471930000000, -0.086468530000000, 0.480851160000000 ] - [ -0.098482810000000, -1.448990030000000, 0.087977480000000 ] - [ 0.467953650000000, 0.097999110000000, -1.827321940000000 ]- # 2 (O) - [ -2.147471930000000, -0.086468530000000, -0.480851160000000 ] - [ -0.098482810000000, -1.448990030000000, -0.087977480000000 ] - [ -0.467953650000000, -0.097999110000000, -1.827321940000000 ]- # 3 (O) - [ -1.448990030000000, -0.098482810000000, -0.087977480000000 ] - [ -0.086468530000000, -2.147471930000000, -0.480851160000000 ] - [ -0.097999110000000, -0.467953650000000, -1.827321940000000 ]- # 4 (O) - 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