# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcb15e97-51bd-4847-80b3-de73c15b36aa/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 Ba3(BrO)2 / Pnma (62) / materials id 779533](https://mdr.nims.go.jp/datasets/a98a921e-d874-4028-9493-f6817ee798de) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 19.489114610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.307908990000000, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.842369320000000, 0.250000000000000, 0.939577680000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.896033370000000, 0.750000000000000, 0.313413470000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.977925760000000, 0.750000000000000, 0.845767480000000 ] mass: 137.327000 - symbol: Br # 13 coordinates: [ 0.059172290000000, 0.750000000000000, 0.424474120000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.203745560000000, 0.250000000000000, 0.302299620000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.296254440000000, 0.750000000000000, 0.802299620000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.440827710000000, 0.250000000000000, 0.924474120000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.559172290000000, 0.750000000000000, 0.075525880000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.703745560000000, 0.250000000000000, 0.197700380000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.796254440000000, 0.750000000000000, 0.697700380000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.940827710000000, 0.250000000000000, 0.575525880000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.079653210000000, 0.500744840000000, 0.922533310000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.079653210000000, 0.999255160000000, 0.922533310000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.420346790000000, 0.000744840000000, 0.422533310000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.420346790000000, 0.499255160000000, 0.422533310000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.579653210000000, 0.500744840000000, 0.577466690000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.579653210000000, 0.999255160000000, 0.577466690000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.920346790000000, 0.000744840000000, 0.077466690000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.920346790000000, 0.499255160000000, 0.077466690000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.051310694200900, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 25 coordinates: [ 0.579653210000000, 0.500744840000000, 0.577466690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.579653210000000, 0.999255160000000, 0.577466690000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.920346790000000, 0.000744840000000, 0.077466690000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.920346790000000, 0.499255160000000, 0.077466690000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 19.489114610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.615817979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.869863479999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.022074240000000, 0.125000000000000, 0.077116260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.022074240000000, 0.625000000000000, 0.077116260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.022074240000000, 0.125000000000000, 0.577116260000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: Ba # 31 coordinates: [ 0.603966630000000, 0.125000000000000, 0.906706735000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.603966630000000, 0.625000000000000, 0.906706735000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.657630680000000, 0.375000000000000, 0.219788840000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.657630680000000, 0.875000000000000, 0.219788840000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.657630680000000, 0.375000000000000, 0.719788840000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.657630680000000, 0.875000000000000, 0.719788840000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.842369320000000, 0.125000000000000, 0.469788840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.842369320000000, 0.625000000000000, 0.469788840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.842369320000000, 0.125000000000000, 0.969788840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.842369320000000, 0.625000000000000, 0.969788840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.896033370000000, 0.375000000000000, 0.156706735000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.896033370000000, 0.875000000000000, 0.156706735000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.896033370000000, 0.375000000000000, 0.656706735000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.896033370000000, 0.875000000000000, 0.656706735000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.977925760000000, 0.375000000000000, 0.422883740000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.977925760000000, 0.875000000000000, 0.422883740000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.977925760000000, 0.375000000000000, 0.922883740000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.977925760000000, 0.875000000000000, 0.922883740000000 ] mass: 137.327000 reduced_to: 45 - 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symbol: Br # 76 coordinates: [ 0.796254440000000, 0.875000000000000, 0.848850190000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.940827710000000, 0.125000000000000, 0.287762940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.940827710000000, 0.625000000000000, 0.287762940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.940827710000000, 0.125000000000000, 0.787762940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.940827710000000, 0.625000000000000, 0.787762940000000 ] mass: 79.904000 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.079653210000000, 0.250372420000000, 0.461266655000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.079653210000000, 0.750372420000000, 0.461266655000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.079653210000000, 0.250372420000000, 0.961266655000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.079653210000000, 0.750372420000000, 0.961266655000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.079653210000000, 0.499627580000000, 0.461266655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.079653210000000, 0.999627580000000, 0.461266655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.079653210000000, 0.499627580000000, 0.961266655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.079653210000000, 0.999627580000000, 0.961266655000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.420346790000000, 0.000372420000000, 0.211266655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.420346790000000, 0.500372420000000, 0.211266655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.420346790000000, 0.000372420000000, 0.711266655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.420346790000000, 0.500372420000000, 0.711266655000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.420346790000000, 0.249627580000000, 0.211266655000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.420346790000000, 0.749627580000000, 0.211266655000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.420346790000000, 0.249627580000000, 0.711266655000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.420346790000000, 0.749627580000000, 0.711266655000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.579653210000000, 0.250372420000000, 0.288733345000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.579653210000000, 0.750372420000000, 0.288733345000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.579653210000000, 0.250372420000000, 0.788733345000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.579653210000000, 0.750372420000000, 0.788733345000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.579653210000000, 0.499627580000000, 0.288733345000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.579653210000000, 0.999627580000000, 0.288733345000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.579653210000000, 0.499627580000000, 0.788733345000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.579653210000000, 0.999627580000000, 0.788733345000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.920346790000000, 0.000372420000000, 0.038733345000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.920346790000000, 0.500372420000000, 0.038733345000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.920346790000000, 0.000372420000000, 0.538733345000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.920346790000000, 0.500372420000000, 0.538733345000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.920346790000000, 0.249627580000000, 0.038733345000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.920346790000000, 0.749627580000000, 0.038733345000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.920346790000000, 0.249627580000000, 0.538733345000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.920346790000000, 0.749627580000000, 0.538733345000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.392864450000000, 0.000000000000000, -0.292016170000000 ] - [ 0.000000000000000, 2.705813640000000, 0.000000000000000 ] - [ -0.262184780000000, 0.000000000000000, 2.128597750000000 ]- # 2 (Ba) - [ 1.757352670000000, 0.000000000000000, -0.208493020000000 ] - [ 0.000000000000000, 2.831296140000000, 0.000000000000000 ] - [ -0.339045730000000, 0.000000000000000, 3.023613850000000 ]- # 3 (Ba) - [ 2.648853740000000, 0.000000000000000, 0.227645950000000 ] - [ 0.000000000000000, 2.798362790000000, 0.000000000000000 ] - [ 0.317493340000000, 0.000000000000000, 2.023882560000000 ]- # 4 (Ba) - [ 2.648853740000000, 0.000000000000000, -0.227645950000000 ] - [ 0.000000000000000, 2.798362790000000, 0.000000000000000 ] - [ -0.317493340000000, 0.000000000000000, 2.023882560000000 ]- # 5 (Ba) - [ 1.757352670000000, 0.000000000000000, 0.208493020000000 ] - 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