# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/edd8392a-2cdd-411b-a5e6-c5f45e35c43c/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 771161](https://mdr.nims.go.jp/datasets/3237e25c-e24b-4a85-ab61-a97b4f9e73f8) ## 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: - [ 12.850500350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.278893220000000, 0.000000000000000 ] # b - 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symbol: Br # 20 coordinates: [ 0.862962890000000, 0.250000000000000, 0.957092540000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.066889530000000, 0.998772700000000, 0.367879240000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.066889530000000, 0.501227300000000, 0.367879240000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.433110470000000, 0.001227300000000, 0.867879240000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.433110470000000, 0.498772700000000, 0.867879240000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.566889530000000, 0.998772700000000, 0.132120760000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.566889530000000, 0.501227300000000, 0.132120760000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.933110470000000, 0.498772700000000, 0.632120760000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.933110470000000, 0.001227300000000, 0.632120760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.077817981616568, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Ba # 7 coordinates: [ 0.539631510000000, 0.250000000000000, 0.301355560000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.580889270000000, 0.250000000000000, 0.945418690000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.705991160000000, 0.750000000000000, 0.151597010000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.794008840000000, 0.250000000000000, 0.651597010000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.919110730000000, 0.750000000000000, 0.445418690000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.960368490000000, 0.750000000000000, 0.801355560000000 ] mass: 137.327000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.137037110000000, 0.750000000000000, 0.042907460000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.200947090000000, 0.750000000000000, 0.669937060000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.299052910000000, 0.250000000000000, 0.169937060000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.362962890000000, 0.250000000000000, 0.542907460000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.637037110000000, 0.750000000000000, 0.457092540000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.700947090000000, 0.750000000000000, 0.830062940000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.799052910000000, 0.250000000000000, 0.330062940000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.862962890000000, 0.250000000000000, 0.957092540000000 ] mass: 79.904000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.066889530000000, 0.998772700000000, 0.367879240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.066889530000000, 0.501227300000000, 0.367879240000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.433110470000000, 0.001227300000000, 0.867879240000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.433110470000000, 0.498772700000000, 0.867879240000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.566889530000000, 0.998772700000000, 0.132120760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.566889530000000, 0.501227300000000, 0.132120760000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.933110470000000, 0.498772700000000, 0.632120760000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.933110470000000, 0.001227300000000, 0.632120760000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.850500350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.557786439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.433237219999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.039631510000000, 0.125000000000000, 0.099322220000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.039631510000000, 0.625000000000000, 0.099322220000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.039631510000000, 0.125000000000000, 0.599322220000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.039631510000000, 0.625000000000000, 0.599322220000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.080889270000000, 0.125000000000000, 0.277290655000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.080889270000000, 0.625000000000000, 0.277290655000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.080889270000000, 0.125000000000000, 0.777290655000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.080889270000000, 0.625000000000000, 0.777290655000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.205991160000000, 0.375000000000000, 0.174201495000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.205991160000000, 0.875000000000000, 0.174201495000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.205991160000000, 0.375000000000000, 0.674201495000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.205991160000000, 0.875000000000000, 0.674201495000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.294008840000000, 0.125000000000000, 0.424201495000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.294008840000000, 0.625000000000000, 0.424201495000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.294008840000000, 0.125000000000000, 0.924201495000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.294008840000000, 0.625000000000000, 0.924201495000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.419110730000000, 0.375000000000000, 0.027290655000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.419110730000000, 0.875000000000000, 0.027290655000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.419110730000000, 0.375000000000000, 0.527290655000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.419110730000000, 0.875000000000000, 0.527290655000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.460368490000000, 0.375000000000000, 0.349322220000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.460368490000000, 0.875000000000000, 0.349322220000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.460368490000000, 0.375000000000000, 0.849322220000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.460368490000000, 0.875000000000000, 0.849322220000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.539631510000000, 0.125000000000000, 0.150677780000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.539631510000000, 0.625000000000000, 0.150677780000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.539631510000000, 0.125000000000000, 0.650677780000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.539631510000000, 0.625000000000000, 0.650677780000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.580889270000000, 0.125000000000000, 0.472709345000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.580889270000000, 0.625000000000000, 0.472709345000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.580889270000000, 0.125000000000000, 0.972709345000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.580889270000000, 0.625000000000000, 0.972709345000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.705991160000000, 0.375000000000000, 0.075798505000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.705991160000000, 0.875000000000000, 0.075798505000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.705991160000000, 0.375000000000000, 0.575798505000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.705991160000000, 0.875000000000000, 0.575798505000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.794008840000000, 0.125000000000000, 0.325798505000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.794008840000000, 0.625000000000000, 0.325798505000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.794008840000000, 0.125000000000000, 0.825798505000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.794008840000000, 0.625000000000000, 0.825798505000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.919110730000000, 0.375000000000000, 0.222709345000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.919110730000000, 0.875000000000000, 0.222709345000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.919110730000000, 0.375000000000000, 0.722709345000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.919110730000000, 0.875000000000000, 0.722709345000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.960368490000000, 0.375000000000000, 0.400677780000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.960368490000000, 0.875000000000000, 0.400677780000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.960368490000000, 0.375000000000000, 0.900677780000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.960368490000000, 0.875000000000000, 0.900677780000000 ] mass: 137.327000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.137037110000000, 0.375000000000000, 0.021453730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.137037110000000, 0.875000000000000, 0.021453730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.137037110000000, 0.375000000000000, 0.521453730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.137037110000000, 0.875000000000000, 0.521453730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.200947090000000, 0.375000000000000, 0.334968530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.200947090000000, 0.875000000000000, 0.334968530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.200947090000000, 0.375000000000000, 0.834968530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.200947090000000, 0.875000000000000, 0.834968530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.299052910000000, 0.125000000000000, 0.084968530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.299052910000000, 0.625000000000000, 0.084968530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.299052910000000, 0.125000000000000, 0.584968530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.299052910000000, 0.625000000000000, 0.584968530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.362962890000000, 0.125000000000000, 0.271453730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.362962890000000, 0.625000000000000, 0.271453730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.362962890000000, 0.125000000000000, 0.771453730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.362962890000000, 0.625000000000000, 0.771453730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.637037110000000, 0.375000000000000, 0.228546270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.637037110000000, 0.875000000000000, 0.228546270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.637037110000000, 0.375000000000000, 0.728546270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.637037110000000, 0.875000000000000, 0.728546270000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.700947090000000, 0.375000000000000, 0.415031470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.700947090000000, 0.875000000000000, 0.415031470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.700947090000000, 0.375000000000000, 0.915031470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.700947090000000, 0.875000000000000, 0.915031470000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.799052910000000, 0.125000000000000, 0.165031470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.799052910000000, 0.625000000000000, 0.165031470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.799052910000000, 0.125000000000000, 0.665031470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.799052910000000, 0.625000000000000, 0.665031470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.862962890000000, 0.125000000000000, 0.478546270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.862962890000000, 0.625000000000000, 0.478546270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.862962890000000, 0.125000000000000, 0.978546270000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.862962890000000, 0.625000000000000, 0.978546270000000 ] mass: 79.904000 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.066889530000000, 0.499386350000000, 0.183939620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.066889530000000, 0.999386350000000, 0.183939620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.066889530000000, 0.499386350000000, 0.683939620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.066889530000000, 0.999386350000000, 0.683939620000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.066889530000000, 0.250613650000000, 0.183939620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.066889530000000, 0.750613650000000, 0.183939620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.066889530000000, 0.250613650000000, 0.683939620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.066889530000000, 0.750613650000000, 0.683939620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.433110470000000, 0.000613650000000, 0.433939620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.433110470000000, 0.500613650000000, 0.433939620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.433110470000000, 0.000613650000000, 0.933939620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.433110470000000, 0.500613650000000, 0.933939620000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.433110470000000, 0.249386350000000, 0.433939620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.433110470000000, 0.749386350000000, 0.433939620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.433110470000000, 0.249386350000000, 0.933939620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.433110470000000, 0.749386350000000, 0.933939620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.566889530000000, 0.499386350000000, 0.066060380000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.566889530000000, 0.999386350000000, 0.066060380000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.566889530000000, 0.499386350000000, 0.566060380000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.566889530000000, 0.999386350000000, 0.566060380000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.566889530000000, 0.250613650000000, 0.066060380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.566889530000000, 0.750613650000000, 0.066060380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.566889530000000, 0.250613650000000, 0.566060380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.566889530000000, 0.750613650000000, 0.566060380000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.933110470000000, 0.249386350000000, 0.316060380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.933110470000000, 0.749386350000000, 0.316060380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.933110470000000, 0.249386350000000, 0.816060380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.933110470000000, 0.749386350000000, 0.816060380000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.933110470000000, 0.000613650000000, 0.316060380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.933110470000000, 0.500613650000000, 0.316060380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.933110470000000, 0.000613650000000, 0.816060380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.933110470000000, 0.500613650000000, 0.816060380000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.189518750000000, 0.000000000000000, 0.105237040000000 ] - [ 0.000000000000000, 2.659640870000000, 0.000000000000000 ] - [ 0.085233200000000, 0.000000000000000, 2.793893050000000 ]- # 2 (Ba) - [ 2.262580610000000, 0.000000000000000, -0.329312790000000 ] - [ 0.000000000000000, 2.937784510000000, 0.000000000000000 ] - [ -0.361701620000000, 0.000000000000000, 2.287450330000000 ]- # 3 (Ba) - [ 2.375555410000000, 0.000000000000000, -0.144745030000000 ] - [ 0.000000000000000, 3.146771460000000, 0.000000000000000 ] - [ -0.216867530000000, 0.000000000000000, 2.111474540000000 ]- # 4 (Ba) - [ 2.375555410000000, 0.000000000000000, 0.144745030000000 ] - [ 0.000000000000000, 3.146771460000000, 0.000000000000000 ] - [ 0.216867530000000, 0.000000000000000, 2.111474540000000 ]- # 5 (Ba) - [ 2.262580610000000, 0.000000000000000, 0.329312790000000 ] - 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