# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22de11c5-dda7-4c19-a4f5-3760c2ffbc29/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 PrBrO / R-3m (166) / materials id 756702](https://mdr.nims.go.jp/datasets/5156a1a3-f7c0-4aec-a5f0-94a88ae99a14) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.004119940000002, 1.157079186666665, 10.291928923333323 ] # a - [ -2.004119939999998, 1.157079186666665, 10.291928923333323 ] # b - [ 0.000000000000002, -2.314158373333334, 10.291928923333323 ] # c points: - symbol: Pr # 1 coordinates: [ 0.214837720000000, 0.214837720000001, 0.214837720000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.785162280000000, 0.785162270000000, 0.785162280000000 ] mass: 140.907650 - symbol: Br # 3 coordinates: [ 0.388636750000000, 0.388636760000000, 0.388636750000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.611363240000000, 0.611363250000001, 0.611363240000000 ] mass: 79.904000 - symbol: O # 5 coordinates: [ 0.138116360000000, 0.138116360000000, 0.138116360000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.861883650000000, 0.861883640000001, 0.861883650000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.249486066188234, 0.144040847495324, 0.032387838646808 ] # a* - [ -0.249486066188234, 0.144040847495324, 0.032387838646808 ] # b* - [ 0.000000000000000, -0.288081694990648, 0.032387838646808 ] # c*unit_cell: lattice: - [ 4.008239880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.004119940000000, 3.471237560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.875786770000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214837720000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118495610000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.548171050000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451828950000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.881504390000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785162280000000 ] mass: 140.907650 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.055303420000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.278029910000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.388636760000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611363240000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.721970090000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944696580000000 ] mass: 79.904000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138116360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195216980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471449690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528550310000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804783020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861883640000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 8.016479759999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.008239880000000, 6.942475120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.875786770000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214837720000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.214837720000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214837720000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214837720000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.118495610000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.118495610000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.118495610000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.118495610000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.548171050000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.548171050000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.548171050000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.548171050000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.451828950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.451828950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.451828950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.451828950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.881504390000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.881504390000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.881504390000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.881504390000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785162280000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785162280000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785162280000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785162280000000 ] mass: 140.907650 reduced_to: 5 - symbol: Br # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.055303420000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.055303420000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.055303420000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.055303420000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.278029910000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.278029910000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.278029910000000 ] mass: 79.904000 reduced_to: 29 - 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symbol: O # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.138116360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.138116360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.138116360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.195216980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.195216980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.195216980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.195216980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.471449690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.471449690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.471449690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.471449690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.528550310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.528550310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.528550310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.528550310000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.804783020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.804783020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.804783020000000 ] mass: 15.999400 reduced_to: 49 - 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