# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d18708e0-bab2-4f11-967e-abaadfc5e7ab/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 Pb9(Br5O2)2 / P4/n (85) / materials id 28041](https://mdr.nims.go.jp/datasets/ce8f3529-c87c-4799-8062-1158d725f057) ## 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: "P4/n" number: 85 Hall_symbol: "P 4ab -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.220820760000001, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 12.220820760000001, 0.000000000000000 ] # b - 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symbol: Br # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877550500000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.186245600000000, 0.379026810000000, 0.414685140000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.120973190000000, 0.686245600000000, 0.414685140000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.879026810000000, 0.313754400000000, 0.414685140000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.813754400000000, 0.620973190000000, 0.414685140000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.313754400000000, 0.120973190000000, 0.585314860000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.379026810000000, 0.813754400000000, 0.585314860000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.620973190000000, 0.186245600000000, 0.585314860000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.686245600000000, 0.879026810000000, 0.585314860000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.707828210000000, 0.874425990000000, 0.123274890000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.625574010000000, 0.207828210000000, 0.123274890000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.374425990000000, 0.792171790000000, 0.123274890000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.292171790000000, 0.125574010000000, 0.123274890000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.792171790000000, 0.625574010000000, 0.876725110000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.874425990000000, 0.292171790000000, 0.876725110000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.125574010000000, 0.707828210000000, 0.876725110000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.207828210000000, 0.374425990000000, 0.876725110000000 ] mass: 79.904000 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.788861550000000 ] mass: 207.200000 - 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symbol: Pb # 40 coordinates: [ 0.947949040000000, 0.858698590000000, 0.646567170000000 ] mass: 207.200000 - symbol: Pb # 41 coordinates: [ 0.052050960000000, 0.141301410000000, 0.646567170000000 ] mass: 207.200000 - symbol: Pb # 42 coordinates: [ 0.641301410000000, 0.447949040000000, 0.646567170000000 ] mass: 207.200000 - symbol: Pb # 43 coordinates: [ 0.141301410000000, 0.947949040000000, 0.353432830000000 ] mass: 207.200000 - symbol: Pb # 44 coordinates: [ 0.552050960000000, 0.641301410000000, 0.353432830000000 ] mass: 207.200000 - symbol: Pb # 45 coordinates: [ 0.447949040000000, 0.358698590000000, 0.353432830000000 ] mass: 207.200000 - symbol: Pb # 46 coordinates: [ 0.858698590000000, 0.052050960000000, 0.353432830000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.081827564583314, 0.000000000133915, 0.000000000000000 ] # a* - [ -0.000000000133915, 0.081827564583314, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120458154931142 ] # c*unit_cell: lattice: - 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symbol: Br # 26 coordinates: [ 0.874425990000000, 0.292171790000000, 0.876725110000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.125574010000000, 0.707828210000000, 0.876725110000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.207828210000000, 0.374425990000000, 0.876725110000000 ] mass: 79.904000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.788861550000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.211138450000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.571714140000000, 0.742863530000000, 0.814150320000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.757136470000000, 0.071714140000000, 0.814150320000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.242863530000000, 0.928285860000000, 0.814150320000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.428285860000000, 0.257136470000000, 0.814150320000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.928285860000000, 0.757136470000000, 0.185849680000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.742863530000000, 0.428285860000000, 0.185849680000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 37 coordinates: [ 0.257136470000000, 0.571714140000000, 0.185849680000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.071714140000000, 0.242863530000000, 0.185849680000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 39 coordinates: [ 0.358698590000000, 0.552050960000000, 0.646567170000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.947949040000000, 0.858698590000000, 0.646567170000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.052050960000000, 0.141301410000000, 0.646567170000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.641301410000000, 0.447949040000000, 0.646567170000000 ] mass: 207.200000 reduced_to: 42 - symbol: Pb # 43 coordinates: [ 0.141301410000000, 0.947949040000000, 0.353432830000000 ] mass: 207.200000 reduced_to: 43 - 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symbol: Br # 23 coordinates: [ 0.120973190000000, 0.686245600000000, 0.207342570000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.120973190000000, 0.686245600000000, 0.707342570000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 25 coordinates: [ 0.879026810000000, 0.313754400000000, 0.207342570000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.879026810000000, 0.313754400000000, 0.707342570000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.813754400000000, 0.620973190000000, 0.207342570000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.813754400000000, 0.620973190000000, 0.707342570000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 29 coordinates: [ 0.313754400000000, 0.120973190000000, 0.292657430000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.313754400000000, 0.120973190000000, 0.792657430000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.379026810000000, 0.813754400000000, 0.292657430000000 ] mass: 79.904000 reduced_to: 31 - 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symbol: Br # 41 coordinates: [ 0.707828210000000, 0.874425990000000, 0.061637445000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.707828210000000, 0.874425990000000, 0.561637445000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.625574010000000, 0.207828210000000, 0.061637445000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.625574010000000, 0.207828210000000, 0.561637445000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.374425990000000, 0.792171790000000, 0.061637445000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.374425990000000, 0.792171790000000, 0.561637445000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.292171790000000, 0.125574010000000, 0.061637445000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.292171790000000, 0.125574010000000, 0.561637445000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 49 coordinates: [ 0.792171790000000, 0.625574010000000, 0.438362555000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.792171790000000, 0.625574010000000, 0.938362555000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.874425990000000, 0.292171790000000, 0.438362555000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.874425990000000, 0.292171790000000, 0.938362555000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 53 coordinates: [ 0.125574010000000, 0.707828210000000, 0.438362555000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.125574010000000, 0.707828210000000, 0.938362555000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.207828210000000, 0.374425990000000, 0.438362555000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.207828210000000, 0.374425990000000, 0.938362555000000 ] mass: 79.904000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.394430775000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.894430775000000 ] mass: 207.200000 reduced_to: 57 - symbol: Pb # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.105569225000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.605569225000000 ] mass: 207.200000 reduced_to: 59 - symbol: Pb # 61 coordinates: [ 0.571714140000000, 0.742863530000000, 0.407075160000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.571714140000000, 0.742863530000000, 0.907075160000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.757136470000000, 0.071714140000000, 0.407075160000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 64 coordinates: [ 0.757136470000000, 0.071714140000000, 0.907075160000000 ] mass: 207.200000 reduced_to: 63 - symbol: Pb # 65 coordinates: [ 0.242863530000000, 0.928285860000000, 0.407075160000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.242863530000000, 0.928285860000000, 0.907075160000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.428285860000000, 0.257136470000000, 0.407075160000000 ] mass: 207.200000 reduced_to: 67 - 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