# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c6b10fd-94e4-4813-b370-3c209e85060d/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 Bi9AuBr9 / P2_1/c (14) / materials id 684015](https://mdr.nims.go.jp/datasets/febfde22-bad3-4584-bbe5-6c3e4a68a337) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.624287780000000, 0.000000000000000, -0.067836960000000 ] # a - [ 0.000000000000000, 15.226669210000001, 0.000000000000000 ] # b - [ -0.866843440000000, 0.000000000000000, 14.617433800000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.582548500000000, 0.686604680000000, 0.567276860000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.222076040000000, 0.449974340000000, 0.519952120000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.221757260000000, 0.004672270000000, 0.722619730000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.558058300000000, 0.862787180000000, 0.853651400000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.221757260000000, 0.495327730000000, 0.222619730000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.954657940000000, 0.145529840000000, 0.315905950000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.693668530000000, 0.148541680000000, 0.028361610000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.628884350000000, 0.070808180000000, 0.828206460000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.029835580000000, 0.355541690000000, 0.185143940000000 ] mass: 208.980400 - 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symbol: Bi # 20 coordinates: [ 0.970164420000000, 0.855541690000000, 0.314856060000000 ] mass: 208.980400 - symbol: Bi # 21 coordinates: [ 0.778242740000000, 0.504672270000000, 0.777380270000000 ] mass: 208.980400 - symbol: Bi # 22 coordinates: [ 0.045342060000000, 0.854470160000000, 0.684094050000000 ] mass: 208.980400 - symbol: Bi # 23 coordinates: [ 0.328955870000000, 0.010224750000000, 0.539374710000000 ] mass: 208.980400 - symbol: Bi # 24 coordinates: [ 0.970164420000000, 0.644458310000000, 0.814856060000000 ] mass: 208.980400 - symbol: Bi # 25 coordinates: [ 0.371115650000000, 0.570808180000000, 0.671793540000000 ] mass: 208.980400 - symbol: Bi # 26 coordinates: [ 0.778242740000000, 0.995327730000000, 0.277380270000000 ] mass: 208.980400 - symbol: Bi # 27 coordinates: [ 0.777923960000000, 0.550025660000000, 0.480047880000000 ] mass: 208.980400 - symbol: Bi # 28 coordinates: [ 0.954657940000000, 0.354470160000000, 0.815905950000000 ] mass: 208.980400 - symbol: Bi # 29 coordinates: [ 0.417451500000000, 0.313395320000000, 0.432723140000000 ] mass: 208.980400 - 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symbol: Au # 40 coordinates: [ 0.389678590000000, 0.493735420000000, 0.380177090000000 ] mass: 196.966569 - symbol: Br # 41 coordinates: [ 0.176503050000000, 0.330220990000000, 0.011278900000000 ] mass: 79.904000 - symbol: Br # 42 coordinates: [ 0.828045220000000, 0.154725870000000, 0.489301970000000 ] mass: 79.904000 - symbol: Br # 43 coordinates: [ 0.495184290000000, 0.113967290000000, 0.371376020000000 ] mass: 79.904000 - symbol: Br # 44 coordinates: [ 0.504815710000000, 0.613967290000000, 0.128623980000000 ] mass: 79.904000 - symbol: Br # 45 coordinates: [ 0.008064420000000, 0.629253540000000, 0.626214360000000 ] mass: 79.904000 - symbol: Br # 46 coordinates: [ 0.743664480000000, 0.245188690000000, 0.242439700000000 ] mass: 79.904000 - symbol: Br # 47 coordinates: [ 0.016673950000000, 0.631068270000000, 0.377640340000000 ] mass: 79.904000 - symbol: Br # 48 coordinates: [ 0.767260580000000, 0.754145830000000, 0.741659540000000 ] mass: 79.904000 - symbol: Br # 49 coordinates: [ 0.828045220000000, 0.345274130000000, 0.989301970000000 ] mass: 79.904000 - 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symbol: Br # 60 coordinates: [ 0.504622530000000, 0.368870530000000, 0.121850800000000 ] mass: 79.904000 - symbol: Br # 61 coordinates: [ 0.767260580000000, 0.745854170000000, 0.241659540000000 ] mass: 79.904000 - symbol: Br # 62 coordinates: [ 0.845918450000000, 0.996494120000000, 0.674907350000000 ] mass: 79.904000 - symbol: Br # 63 coordinates: [ 0.176503050000000, 0.169779010000000, 0.511278900000000 ] mass: 79.904000 - symbol: Br # 64 coordinates: [ 0.983326050000000, 0.368931730000000, 0.622359660000000 ] mass: 79.904000 - symbol: Br # 65 coordinates: [ 0.256335520000000, 0.754811310000000, 0.757560300000000 ] mass: 79.904000 - symbol: Br # 66 coordinates: [ 0.983326050000000, 0.131068270000000, 0.122359660000000 ] mass: 79.904000 - symbol: Br # 67 coordinates: [ 0.008064420000000, 0.870746460000000, 0.126214360000000 ] mass: 79.904000 - symbol: Br # 68 coordinates: [ 0.845918450000000, 0.503505880000000, 0.174907350000000 ] mass: 79.904000 - symbol: Br # 69 coordinates: [ 0.823496950000000, 0.669779010000000, 0.988721100000000 ] mass: 79.904000 - symbol: Br # 70 coordinates: [ 0.495377470000000, 0.631129470000000, 0.878149200000000 ] mass: 79.904000 - symbol: Br # 71 coordinates: [ 0.016673950000000, 0.868931730000000, 0.877640340000000 ] mass: 79.904000 - symbol: Br # 72 coordinates: [ 0.991935580000000, 0.370746460000000, 0.373785640000000 ] mass: 79.904000 - symbol: Br # 73 coordinates: [ 0.504815710000000, 0.886032710000000, 0.628623980000000 ] mass: 79.904000 - symbol: Br # 74 coordinates: [ 0.232739420000000, 0.254145830000000, 0.758340460000000 ] mass: 79.904000 - symbol: Br # 75 coordinates: [ 0.991935580000000, 0.129253540000000, 0.873785640000000 ] mass: 79.904000 - symbol: Br # 76 coordinates: [ 0.823496950000000, 0.830220990000000, 0.488721100000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.094159609802216, 0.000000000000000, 0.005583855633402 ] # a* - [ 0.000000000000000, 0.065674244722100, 0.000000000000000 ] # b* - [ 0.000436978321309, 0.000000000000000, 0.068437374540478 ] # c*unit_cell: lattice: - [ 10.624287780000000, 0.000000000000000, -0.067836960000000 ] # a - [ 0.000000000000000, 15.226669210000001, 0.000000000000000 ] # b - [ -0.866843440000000, 0.000000000000000, 14.617433800000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.582548500000000, 0.686604680000000, 0.567276860000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.222076040000000, 0.449974340000000, 0.519952120000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.221757260000000, 0.004672270000000, 0.722619730000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.558058300000000, 0.862787180000000, 0.853651400000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.221757260000000, 0.495327730000000, 0.222619730000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.954657940000000, 0.145529840000000, 0.315905950000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.693668530000000, 0.148541680000000, 0.028361610000000 ] mass: 208.980400 reduced_to: 7 - 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symbol: Br # 71 coordinates: [ 0.016673950000000, 0.868931730000000, 0.877640340000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.991935580000000, 0.370746460000000, 0.373785640000000 ] mass: 79.904000 reduced_to: 72 - symbol: Br # 73 coordinates: [ 0.504815710000000, 0.886032710000000, 0.628623980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.232739420000000, 0.254145830000000, 0.758340460000000 ] mass: 79.904000 reduced_to: 74 - symbol: Br # 75 coordinates: [ 0.991935580000000, 0.129253540000000, 0.873785640000000 ] mass: 79.904000 reduced_to: 75 - symbol: Br # 76 coordinates: [ 0.823496950000000, 0.830220990000000, 0.488721100000000 ] mass: 79.904000 reduced_to: 76supercell: lattice: - [ 10.624287780000000, 0.000000000000000, -0.067836960000000 ] # a - [ 0.000000000000000, 15.226669210000001, 0.000000000000000 ] # b - [ -0.866843440000000, 0.000000000000000, 14.617433800000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.582548500000000, 0.686604680000000, 0.567276860000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.222076040000000, 0.449974340000000, 0.519952120000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.221757260000000, 0.004672270000000, 0.722619730000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.558058300000000, 0.862787180000000, 0.853651400000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.221757260000000, 0.495327730000000, 0.222619730000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.954657940000000, 0.145529840000000, 0.315905950000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.693668530000000, 0.148541680000000, 0.028361610000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.628884350000000, 0.070808180000000, 0.828206460000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.029835580000000, 0.355541690000000, 0.185143940000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.777923960000000, 0.949974340000000, 0.980047880000000 ] mass: 208.980400 reduced_to: 10 - 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