# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a35e32df-3932-423e-97f2-3c31fd52574e/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 Sr2BrN / R-3m (166) / materials id 23056](https://mdr.nims.go.jp/datasets/47f2bc95-dba0-4320-8e43-fea9db2bbbb5) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.946281896666669, 1.123686373333332, 7.277304316666659 ] # a - [ -1.946281893333331, 1.123686373333332, 7.277304316666659 ] # b - [ -0.000000003333331, -2.247372746666668, 7.277304316666659 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 14.006700 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Sr # 3 coordinates: [ 0.772408160000000, 0.772408150000000, 0.772408160000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.227591840000000, 0.227591840000001, 0.227591840000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.256900093087492, 0.148321337869476, 0.045804506562949 ] # a* - [ -0.256900093087492, 0.148321338631552, 0.045804506562949 ] # b* - [ -0.000000000000000, -0.296642676501028, 0.045804506562949 ] # c*unit_cell: lattice: - [ 3.892563790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.946281890000000, 3.371059120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.831912950000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105741490000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227591840000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.439074830000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.560925170000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772408160000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894258510000000 ] mass: 87.620000 reduced_to: 8supercell: lattice: - [ 11.677691370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.838845670000000, 10.113177360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.831912950000000 ] # c points: - symbol: N # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: Br # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Sr # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.105741490000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.227591840000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.439074830000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.560925170000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.772408160000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.894258510000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.894258510000000 ] mass: 87.620000 reduced_to: 64born_effective_charge:- # 1 (N) - [ -3.510084840000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.510084840000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.326265140000000 ]- # 2 (Br) - [ -1.238049190000000, 0.000000000000000, 0.000000000000000 ] - 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