# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3063dfe9-d0c4-470f-9af8-b343d1b5ba36/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 SeBr / Aea2 (41) / materials id 570589](https://mdr.nims.go.jp/datasets/fa1e9ba6-3e4f-4651-ab91-8defb79e38ea) ## 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: "Aea2" number: 41 Hall_symbol: "A 2 -2ac"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 16.288334429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.223945735000000, 2.048885335000000 ] # b - [ 0.000000000000000, -3.223945735000000, 2.048885335000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.451997330000000, 0.034696000000000, 0.323118720000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.951997330000000, 0.823118720000000, 0.534696000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.048002670000000, 0.534696000000000, 0.823118720000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.548002670000000, 0.323118720000000, 0.034696000000000 ] mass: 78.960000 - symbol: Br # 5 coordinates: [ 0.163548710000000, 0.999632020000000, 0.017353260000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.336451290000000, 0.499632020000000, 0.517353260000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.836451290000000, 0.017353260000000, 0.999632020000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.663548710000000, 0.517353260000000, 0.499632020000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.061393631392918, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.155089459035203, 0.244035130448137 ] # b* - [ 0.000000000000000, -0.155089459035203, 0.244035130448137 ] # c*unit_cell: lattice: - [ 16.288334429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.447891470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.097770670000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.451997330000000, 0.855788640000000, 0.178907360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.951997330000000, 0.144211360000000, 0.678907360000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.048002670000000, 0.855788640000000, 0.678907360000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.548002670000000, 0.144211360000000, 0.178907360000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.451997330000000, 0.355788640000000, 0.678907360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.951997330000000, 0.644211360000000, 0.178907360000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.048002670000000, 0.355788640000000, 0.178907360000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.548002670000000, 0.644211360000000, 0.678907360000000 ] mass: 78.960000 reduced_to: 4 - symbol: Br # 9 coordinates: [ 0.163548710000000, 0.491139380000000, 0.508492640000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.336451290000000, 0.991139380000000, 0.508492640000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.836451290000000, 0.508860620000000, 0.508492640000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.663548710000000, 0.008860620000000, 0.508492640000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.163548710000000, 0.991139380000000, 0.008492640000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 14 coordinates: [ 0.336451290000000, 0.491139380000000, 0.008492640000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 15 coordinates: [ 0.836451290000000, 0.008860620000000, 0.008492640000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 16 coordinates: [ 0.663548710000000, 0.508860620000000, 0.008492640000000 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 16.288334429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.343674409999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.293312010000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.451997330000000, 0.285262880000000, 0.059635786666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.451997330000000, 0.618596213333333, 0.059635786666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.451997330000000, 0.951929546666667, 0.059635786666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.451997330000000, 0.285262880000000, 0.392969120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.451997330000000, 0.618596213333333, 0.392969120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.451997330000000, 0.951929546666667, 0.392969120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.451997330000000, 0.285262880000000, 0.726302453333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.451997330000000, 0.618596213333333, 0.726302453333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.451997330000000, 0.951929546666667, 0.726302453333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.951997330000000, 0.048070453333333, 0.226302453333333 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.951997330000000, 0.381403786666667, 0.226302453333333 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.951997330000000, 0.714737120000000, 0.226302453333333 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.951997330000000, 0.048070453333333, 0.559635786666667 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 14 coordinates: [ 0.951997330000000, 0.381403786666667, 0.559635786666667 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.951997330000000, 0.714737120000000, 0.559635786666667 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 16 coordinates: [ 0.951997330000000, 0.048070453333333, 0.892969120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.951997330000000, 0.381403786666667, 0.892969120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 18 coordinates: [ 0.951997330000000, 0.714737120000000, 0.892969120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.048002670000000, 0.285262880000000, 0.226302453333333 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.048002670000000, 0.618596213333333, 0.226302453333333 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.048002670000000, 0.951929546666667, 0.226302453333333 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.048002670000000, 0.285262880000000, 0.559635786666667 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.048002670000000, 0.618596213333333, 0.559635786666667 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.048002670000000, 0.951929546666667, 0.559635786666667 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.048002670000000, 0.285262880000000, 0.892969120000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 26 coordinates: [ 0.048002670000000, 0.618596213333333, 0.892969120000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 27 coordinates: [ 0.048002670000000, 0.951929546666667, 0.892969120000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.548002670000000, 0.048070453333333, 0.059635786666667 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.548002670000000, 0.381403786666667, 0.059635786666667 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 30 coordinates: [ 0.548002670000000, 0.714737120000000, 0.059635786666667 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 31 coordinates: [ 0.548002670000000, 0.048070453333333, 0.392969120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 32 coordinates: [ 0.548002670000000, 0.381403786666667, 0.392969120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 33 coordinates: [ 0.548002670000000, 0.714737120000000, 0.392969120000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 34 coordinates: [ 0.548002670000000, 0.048070453333333, 0.726302453333333 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 35 coordinates: [ 0.548002670000000, 0.381403786666667, 0.726302453333333 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 36 coordinates: [ 0.548002670000000, 0.714737120000000, 0.726302453333333 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.451997330000000, 0.118596213333333, 0.226302453333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 38 coordinates: [ 0.451997330000000, 0.451929546666667, 0.226302453333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 39 coordinates: [ 0.451997330000000, 0.785262880000000, 0.226302453333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 40 coordinates: [ 0.451997330000000, 0.118596213333333, 0.559635786666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 41 coordinates: [ 0.451997330000000, 0.451929546666667, 0.559635786666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 42 coordinates: [ 0.451997330000000, 0.785262880000000, 0.559635786666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 43 coordinates: [ 0.451997330000000, 0.118596213333333, 0.892969120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 44 coordinates: [ 0.451997330000000, 0.451929546666667, 0.892969120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 45 coordinates: [ 0.451997330000000, 0.785262880000000, 0.892969120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 46 coordinates: [ 0.951997330000000, 0.214737120000000, 0.059635786666667 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 47 coordinates: [ 0.951997330000000, 0.548070453333333, 0.059635786666667 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 48 coordinates: [ 0.951997330000000, 0.881403786666667, 0.059635786666667 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 49 coordinates: [ 0.951997330000000, 0.214737120000000, 0.392969120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 50 coordinates: [ 0.951997330000000, 0.548070453333333, 0.392969120000000 ] mass: 78.960000 reduced_to: 10 - 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