# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f72e3007-0119-472a-b414-2c6f9537f35b/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 SnBrF / P4/nmm (129) / materials id 989193](https://mdr.nims.go.jp/datasets/c8f40d65-2d2b-4b22-9465-ac733aa5a56a) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.040232810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.040232810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.667490060000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.810046770000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.189953230000000 ] mass: 118.710000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.651650800000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348349200000000 ] mass: 79.904000 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.247510489376972, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247510489376972, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130420775530813 ] # c*unit_cell: lattice: - [ 4.040232810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.040232810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.667490060000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.810046770000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.189953230000000 ] mass: 118.710000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.651650800000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348349200000000 ] mass: 79.904000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 12.120698430000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.120698430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.334980120000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.405023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.905023385000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.094976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.594976615000000 ] mass: 118.710000 reduced_to: 19 - symbol: Br # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.325825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.825825400000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.174174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.674174600000000 ] mass: 79.904000 reduced_to: 55 - symbol: F # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - 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symbol: F # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 91born_effective_charge:- # 1 (Sn) - [ 4.494024690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.494024690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.442252070000000 ]- # 2 (Sn) - [ 4.494024690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.494024690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.442252070000001 ]- # 3 (Br) - [ -2.432412880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.432412880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105527230000000 ]- # 4 (Br) - [ -2.432412880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.432412880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105527230000000 ]- # 5 (F) - [ -2.061611810000000, 0.000000000000000, 0.000000000000000 ] - 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