# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89584f96-5cf1-420e-bcad-438be5bde4c8/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 Ba3Nb2ZnO9 / P-3m1 (164) / materials id 7249](https://mdr.nims.go.jp/datasets/fd2da471-ebc6-47da-b87b-edd9893756b0) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.793897940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.896948970000000, 5.017662810000000, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Nb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.177390710000000 ] mass: 92.906380 - symbol: Nb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.822609290000000 ] mass: 92.906380 - symbol: Ba # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335649800000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664350200000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.172595377128787, 0.099647987306664, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.199295974613328, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140482340863315 ] # c*unit_cell: lattice: - [ 5.793897940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.896948970000000, 5.017662810000000, 0.000000000000000 ] # b - 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symbol: O # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Nb # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.088695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.088695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.088695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.088695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.588695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.588695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.588695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.588695355000000 ] mass: 92.906380 reduced_to: 81 - symbol: Nb # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.411304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.411304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.411304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.411304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.911304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.911304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.911304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Nb # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.911304645000000 ] mass: 92.906380 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.167824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.167824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.167824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.167824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.667824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.667824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.667824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.667824900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.332175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.332175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.332175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.332175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.832175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.832175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.832175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.832175100000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113born_effective_charge:- # 1 (O) - [ -3.061833360000000, 0.608977950000000, 0.768181480000000 ] - [ 0.608977950000000, -2.358646190000000, -0.443509780000000 ] - [ 0.855441120000000, -0.493889160000000, -2.649997910000000 ]- # 2 (O) - [ -2.007052607455430, 0.000000000564960, -0.000000003155353 ] - [ 0.000000002270327, -3.413426942544569, 0.887019565465232 ] - [ -0.000000001385132, 0.987778322399119, -2.649997910000000 ]- # 3 (O) - 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