# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e400edc-73f1-47ba-a81f-a1667893ae16/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 BaAl2O4 / P6_322 (182) / materials id 3828](https://mdr.nims.go.jp/datasets/1d30c6e4-e816-477d-b1bb-008a410fb7d2) ## 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: "P6_322" number: 182 Hall_symbol: "P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.201052950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.600526470000000, 4.504243980000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053650220000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446349780000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946349780000000 ] mass: 26.981539 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.192268759732585, 0.111006420002732, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222012840432325, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112323697973262 ] # c*unit_cell: lattice: - [ 5.201052950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.600526470000000, 4.504243980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.902840790000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Al # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.276825110000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.276825110000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.776825110000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.776825110000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.776825110000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.776825110000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.026825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.026825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.026825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.026825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.526825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.526825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.526825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.526825110000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.223174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.223174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.223174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.223174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.723174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.723174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.723174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.723174890000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.473174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.473174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.473174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.473174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.973174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.973174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.973174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.973174890000000 ] mass: 26.981539 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.610690520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.610690520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.556769490000000 ]- # 2 (O) - [ -1.610690520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.610690520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.556769490000000 ]- # 3 (O) - [ -2.062717820000000, -0.176519870000000, -0.267153500000000 ] - [ -0.176519870000000, -1.858890230000000, -0.154241150000000 ] - [ -0.325706220000000, -0.188046580000000, -1.698615330000000 ]- # 4 (O) - [ -2.062717819192727, 0.176519870377668, 0.267153504432301 ] - [ 0.176519870554491, -1.858890230807273, -0.154241142916145 ] - [ 0.325706225102450, -0.188046570439187, -1.698615330000000 ]- # 5 (O) - [ -1.756976435807273, -0.000000000170893, -0.000000004432301 ] - [ -0.000000000761266, -2.164631614192727, 0.308482292916145 ] - [ -0.000000005102450, 0.376093150439187, -1.698615330000000 ]- # 6 (O) - [ -1.756976435807273, -0.000000000170893, 0.000000004432301 ] - [ -0.000000000761266, -2.164631614192727, -0.308482292916145 ] - [ 0.000000005102450, -0.376093150439187, -1.698615330000000 ]- # 7 (O) - [ -2.062717820000000, -0.176519870000000, 0.267153500000000 ] - [ -0.176519870000000, -1.858890230000000, 0.154241150000000 ] - [ 0.325706220000000, 0.188046580000000, -1.698615330000000 ]- # 8 (O) - [ -2.062717819192727, 0.176519870377668, -0.267153504432301 ] - [ 0.176519870554491, -1.858890230807273, 0.154241142916145 ] - [ -0.325706225102450, 0.188046570439187, -1.698615330000000 ]- # 9 (Al) - [ 2.511448270000000, 0.020217120000000, 0.000000000000000 ] - [ -0.020217120000000, 2.511448270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.315108280000000 ]- # 10 (Al) - [ 2.511448270038048, 0.020217120011841, 0.000000000000000 ] - 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