# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e7c8494-4ab9-479b-95ab-77e5403bc0be/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 BeO / P4_2/mnm (136) / materials id 7599](https://mdr.nims.go.jp/datasets/472cc5b5-8004-4579-882e-8307d96f544b) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 4.613474630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.613474630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.690596660000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.826627380000000, 0.173372620000000, 0.000000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.326627380000000, 0.326627380000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.673372620000000, 0.673372620000000, 0.500000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.173372620000000, 0.826627380000000, 0.000000000000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.811257080000000, 0.811257080000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.688742920000000, 0.311257080000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.311257080000000, 0.688742920000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.188742920000000, 0.188742920000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.216756366990144, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216756366990144, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.371664774162025 ] # c*unit_cell: lattice: - [ 4.613474630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.613474630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.690596660000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.826627380000000, 0.173372620000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.326627380000000, 0.326627380000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.673372620000000, 0.673372620000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.173372620000000, 0.826627380000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.811257080000000, 0.811257080000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.688742920000000, 0.311257080000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - 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symbol: O # 105 coordinates: [ 0.155628540000000, 0.344371460000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.655628540000000, 0.344371460000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.155628540000000, 0.844371460000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.655628540000000, 0.844371460000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.155628540000000, 0.344371460000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 110 coordinates: [ 0.655628540000000, 0.344371460000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 111 coordinates: [ 0.155628540000000, 0.844371460000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 112 coordinates: [ 0.655628540000000, 0.844371460000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 113 coordinates: [ 0.094371460000000, 0.094371460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.594371460000000, 0.094371460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.094371460000000, 0.594371460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.594371460000000, 0.594371460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.094371460000000, 0.094371460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.594371460000000, 0.094371460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.094371460000000, 0.594371460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.594371460000000, 0.594371460000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.094371460000000, 0.094371460000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 122 coordinates: [ 0.594371460000000, 0.094371460000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 123 coordinates: [ 0.094371460000000, 0.594371460000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 124 coordinates: [ 0.594371460000000, 0.594371460000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 125 coordinates: [ 0.094371460000000, 0.094371460000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 126 coordinates: [ 0.594371460000000, 0.094371460000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 127 coordinates: [ 0.094371460000000, 0.594371460000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 128 coordinates: [ 0.594371460000000, 0.594371460000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Be) - [ 1.801819430000000, -0.124642670000000, 0.000000000000000 ] - [ -0.124642670000000, 1.801819430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780204800000000 ]- # 2 (Be) - [ 1.801819430000000, 0.124642670000000, 0.000000000000000 ] - [ 0.124642670000000, 1.801819430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780204800000000 ]- # 3 (Be) - [ 1.801819430000000, 0.124642670000000, 0.000000000000000 ] - [ 0.124642670000000, 1.801819430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780204800000000 ]- # 4 (Be) - [ 1.801819430000000, -0.124642670000000, 0.000000000000000 ] - [ -0.124642670000000, 1.801819430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.780204800000000 ]- # 5 (O) - [ -1.801819430000000, -0.211106400000000, 0.000000000000000 ] - [ -0.211106400000000, -1.801819430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.780204800000000 ]- # 6 (O) - [ -1.801819430000000, 0.211106400000000, 0.000000000000000 ] - [ 0.211106400000000, -1.801819430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.780204800000000 ]- # 7 (O) - [ -1.801819430000000, 0.211106400000000, 0.000000000000000 ] - [ 0.211106400000000, -1.801819430000000, 0.000000000000000 ] - 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