# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aed39601-e4eb-4723-9b7d-13053489027f/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 Sr3GaN3 / P6_3/m (176) / materials id 7191](https://mdr.nims.go.jp/datasets/52c8712a-9908-4bb6-80b2-a1cb11d42ed7) ## 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_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.517071240000000, -0.000000040000000, 0.000000000000000 ] # a - [ -3.758535580000000, 6.509974680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.370951070000000 ] # c points: - symbol: N # 1 coordinates: [ 0.401161660000000, 0.093562090000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.093562090000000, 0.692400440000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.307599560000000, 0.401161660000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.692400440000000, 0.598838340000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.906437910000000, 0.307599560000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.598838340000000, 0.906437910000000, 0.750000000000000 ] mass: 14.006700 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 - symbol: Sr # 9 coordinates: [ 0.285640600000000, 0.357722820000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.357722820000000, 0.072082210000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.927917790000000, 0.285640600000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.072082210000000, 0.714359400000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.642277180000000, 0.927917790000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.714359400000000, 0.642277180000000, 0.750000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.133030534252621, 0.076805213659431, 0.000000000000000 ] # a* - [ 0.000000000817395, 0.153610428953651, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186186764125557 ] # c*unit_cell: lattice: - [ 7.517071240000000, -0.000000040000000, 0.000000000000000 ] # a - [ -3.758535580000000, 6.509974680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.370951070000000 ] # c points: - symbol: N # 1 coordinates: [ 0.401161660000000, 0.093562090000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.093562090000000, 0.692400440000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.307599560000000, 0.401161660000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.692400440000000, 0.598838340000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.906437910000000, 0.307599560000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.598838340000000, 0.906437910000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.285640600000000, 0.357722820000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.357722820000000, 0.072082210000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.927917790000000, 0.285640600000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.072082210000000, 0.714359400000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.642277180000000, 0.927917790000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.714359400000000, 0.642277180000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 14supercell: lattice: - [ 15.034142480000000, -0.000000080000000, 0.000000000000000 ] # a - [ -7.517071160000000, 13.019949360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.741902140000001 ] # c points: - symbol: N # 1 coordinates: [ 0.200580830000000, 0.046781045000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.700580830000000, 0.046781045000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.200580830000000, 0.546781045000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: N # 40 coordinates: [ 0.953218955000000, 0.653799780000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.299419170000000, 0.453218955000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.799419170000000, 0.453218955000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.299419170000000, 0.953218955000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.799419170000000, 0.953218955000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.299419170000000, 0.453218955000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.799419170000000, 0.453218955000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.299419170000000, 0.953218955000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.799419170000000, 0.953218955000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: Ga # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Sr # 65 coordinates: [ 0.142820300000000, 0.178861410000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.642820300000000, 0.178861410000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.142820300000000, 0.678861410000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.642820300000000, 0.678861410000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.142820300000000, 0.178861410000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 70 coordinates: [ 0.642820300000000, 0.178861410000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 71 coordinates: [ 0.142820300000000, 0.678861410000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 72 coordinates: [ 0.642820300000000, 0.678861410000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 73 coordinates: [ 0.178861410000000, 0.036041105000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.678861410000000, 0.036041105000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.178861410000000, 0.536041105000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.678861410000000, 0.536041105000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.178861410000000, 0.036041105000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.678861410000000, 0.036041105000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.178861410000000, 0.536041105000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.678861410000000, 0.536041105000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.463958895000000, 0.142820300000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.963958895000000, 0.142820300000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.463958895000000, 0.642820300000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.963958895000000, 0.642820300000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.463958895000000, 0.142820300000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 86 coordinates: [ 0.963958895000000, 0.142820300000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 87 coordinates: [ 0.463958895000000, 0.642820300000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 88 coordinates: [ 0.963958895000000, 0.642820300000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 89 coordinates: [ 0.036041105000000, 0.357179700000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.536041105000000, 0.357179700000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.036041105000000, 0.857179700000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.536041105000000, 0.857179700000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.036041105000000, 0.357179700000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 94 coordinates: [ 0.536041105000000, 0.357179700000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 95 coordinates: [ 0.036041105000000, 0.857179700000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 96 coordinates: [ 0.536041105000000, 0.857179700000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 97 coordinates: [ 0.321138590000000, 0.463958895000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.821138590000000, 0.463958895000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.321138590000000, 0.963958895000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.821138590000000, 0.963958895000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.321138590000000, 0.463958895000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.821138590000000, 0.463958895000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.321138590000000, 0.963958895000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.821138590000000, 0.963958895000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.357179700000000, 0.321138590000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.857179700000000, 0.321138590000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.357179700000000, 0.821138590000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.857179700000000, 0.821138590000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.357179700000000, 0.321138590000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.857179700000000, 0.321138590000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.357179700000000, 0.821138590000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.857179700000000, 0.821138590000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 105born_effective_charge:- # 1 (N) - [ -2.926197270000000, -0.110251180000000, 0.000000000000000 ] - [ 0.074920030000000, -3.329625570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.211612380000000 ]- # 2 (N) - [ -3.244067331786253, -0.258442396211372, 0.000000000000000 ] - [ -0.073271185501252, -3.011755508213747, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.211612380000000 ]- # 3 (N) - [ -3.213469658442395, 0.090936760571576, 0.000000000000000 ] - [ 0.276107970790961, -3.042353181557604, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.211612380000000 ]- # 4 (N) - [ -3.213469658442395, 0.090936760571576, 0.000000000000000 ] - [ 0.276107970790961, -3.042353181557604, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.211612380000000 ]- # 5 (N) - [ -3.244067331786253, -0.258442396211372, 0.000000000000000 ] - [ -0.073271185501252, -3.011755508213747, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.211612380000000 ]- # 6 (N) - [ -2.926197270000000, -0.110251180000000, 0.000000000000000 ] - [ 0.074920030000000, -3.329625570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.211612380000000 ]- # 7 (Ga) - [ 2.488882210000000, 0.200058100000000, 0.000000000000000 ] - [ -0.200058100000000, 2.488882210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.274886030000000 ]- # 8 (Ga) - [ 2.488882210000000, 0.200058100000000, 0.000000000000000 ] - [ -0.200058100000000, 2.488882210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.274886030000000 ]- # 9 (Sr) - [ 3.121678390000000, -0.065011130000000, 0.000000000000000 ] - [ -0.116810280000000, 1.474889640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.303241050000000 ]- # 10 (Sr) - [ 1.807855847511892, -0.641725519985244, 0.000000000000000 ] - [ -0.693524667095283, 2.788712182488108, 0.000000000000000 ] - 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