# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/129947e7-9f54-4ce3-9d0d-4385f91a88ee/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 Cs2Ba2O3 / P2_1/c (14) / materials id 754272](https://mdr.nims.go.jp/datasets/d2b28705-f262-40e2-810f-1c2f418e4050) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.445324100000000, 0.000000000000000, -0.163607970000000 ] # a - [ 0.000000000000000, 7.656438120000000, 0.000000000000000 ] # b - [ -3.568488090000000, 0.000000000000000, 6.830351070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.142385670000000, 0.654185980000000, 0.910089730000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.142385670000000, 0.845814020000000, 0.410089730000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.857614330000000, 0.154185980000000, 0.589910270000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.857614330000000, 0.345814020000000, 0.089910270000000 ] mass: 132.905452 - symbol: Ba # 5 coordinates: [ 0.339346730000000, 0.374333700000000, 0.575859270000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.660653270000000, 0.874333700000000, 0.924140730000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.339346730000000, 0.125666300000000, 0.075859270000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.660653270000000, 0.625666300000000, 0.424140730000000 ] mass: 137.327000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.354382630000000, 0.083622980000000, 0.747301550000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.645617370000000, 0.583622980000000, 0.752698450000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.354382630000000, 0.416377020000000, 0.247301550000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.645617370000000, 0.916377020000000, 0.252698450000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.135872374848432, 0.000000000000000, 0.070985948809604 ] # a* - [ 0.000000000000000, 0.130609035732663, 0.000000000000000 ] # b* - [ 0.003254562349755, 0.000000000000000, 0.148105691291101 ] # c*unit_cell: lattice: - [ 7.445324100000000, 0.000000000000000, -0.163607970000000 ] # a - [ 0.000000000000000, 7.656438120000000, 0.000000000000000 ] # b - [ -3.568488090000000, 0.000000000000000, 6.830351070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.142385670000000, 0.654185980000000, 0.910089730000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.142385670000000, 0.845814020000000, 0.410089730000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.857614330000000, 0.154185980000000, 0.589910270000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.857614330000000, 0.345814020000000, 0.089910270000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.339346730000000, 0.374333700000000, 0.575859270000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.660653270000000, 0.874333700000000, 0.924140730000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.339346730000000, 0.125666300000000, 0.075859270000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.660653270000000, 0.625666300000000, 0.424140730000000 ] mass: 137.327000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.354382630000000, 0.083622980000000, 0.747301550000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.645617370000000, 0.583622980000000, 0.752698450000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.354382630000000, 0.416377020000000, 0.247301550000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.645617370000000, 0.916377020000000, 0.252698450000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 14.890648199999999, 0.000000000000000, -0.327215940000000 ] # a - [ 0.000000000000000, 15.312876240000000, 0.000000000000000 ] # b - [ -7.136976180000000, 0.000000000000000, 13.660702140000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.071192835000000, 0.327092990000000, 0.455044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.571192835000000, 0.327092990000000, 0.455044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.071192835000000, 0.827092990000000, 0.455044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.571192835000000, 0.827092990000000, 0.455044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.071192835000000, 0.327092990000000, 0.955044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.571192835000000, 0.327092990000000, 0.955044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.071192835000000, 0.827092990000000, 0.955044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.571192835000000, 0.827092990000000, 0.955044865000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.071192835000000, 0.422907010000000, 0.205044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.571192835000000, 0.422907010000000, 0.205044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.071192835000000, 0.922907010000000, 0.205044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.571192835000000, 0.922907010000000, 0.205044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.071192835000000, 0.422907010000000, 0.705044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.571192835000000, 0.422907010000000, 0.705044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.071192835000000, 0.922907010000000, 0.705044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.571192835000000, 0.922907010000000, 0.705044865000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.428807165000000, 0.077092990000000, 0.294955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.928807165000000, 0.077092990000000, 0.294955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.428807165000000, 0.577092990000000, 0.294955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.928807165000000, 0.577092990000000, 0.294955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.428807165000000, 0.077092990000000, 0.794955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.928807165000000, 0.077092990000000, 0.794955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.428807165000000, 0.577092990000000, 0.794955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.928807165000000, 0.577092990000000, 0.794955135000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.428807165000000, 0.172907010000000, 0.044955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.928807165000000, 0.172907010000000, 0.044955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.428807165000000, 0.672907010000000, 0.044955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.928807165000000, 0.672907010000000, 0.044955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.428807165000000, 0.172907010000000, 0.544955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.928807165000000, 0.172907010000000, 0.544955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.428807165000000, 0.672907010000000, 0.544955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.928807165000000, 0.672907010000000, 0.544955135000000 ] mass: 132.905452 reduced_to: 25 - symbol: Ba # 33 coordinates: [ 0.169673365000000, 0.187166850000000, 0.287929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.669673365000000, 0.187166850000000, 0.287929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.169673365000000, 0.687166850000000, 0.287929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.669673365000000, 0.687166850000000, 0.287929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.169673365000000, 0.187166850000000, 0.787929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 38 coordinates: [ 0.669673365000000, 0.187166850000000, 0.787929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 39 coordinates: [ 0.169673365000000, 0.687166850000000, 0.787929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 40 coordinates: [ 0.669673365000000, 0.687166850000000, 0.787929635000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 41 coordinates: [ 0.330326635000000, 0.437166850000000, 0.462070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.830326635000000, 0.437166850000000, 0.462070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.330326635000000, 0.937166850000000, 0.462070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.830326635000000, 0.937166850000000, 0.462070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.330326635000000, 0.437166850000000, 0.962070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 46 coordinates: [ 0.830326635000000, 0.437166850000000, 0.962070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 47 coordinates: [ 0.330326635000000, 0.937166850000000, 0.962070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 48 coordinates: [ 0.830326635000000, 0.937166850000000, 0.962070365000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 49 coordinates: [ 0.169673365000000, 0.062833150000000, 0.037929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.669673365000000, 0.062833150000000, 0.037929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.169673365000000, 0.562833150000000, 0.037929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.669673365000000, 0.562833150000000, 0.037929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.169673365000000, 0.062833150000000, 0.537929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 54 coordinates: [ 0.669673365000000, 0.062833150000000, 0.537929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 55 coordinates: [ 0.169673365000000, 0.562833150000000, 0.537929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 56 coordinates: [ 0.669673365000000, 0.562833150000000, 0.537929635000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 57 coordinates: [ 0.330326635000000, 0.312833150000000, 0.212070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.830326635000000, 0.312833150000000, 0.212070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.330326635000000, 0.812833150000000, 0.212070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.830326635000000, 0.812833150000000, 0.212070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.330326635000000, 0.312833150000000, 0.712070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 62 coordinates: [ 0.830326635000000, 0.312833150000000, 0.712070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 63 coordinates: [ 0.330326635000000, 0.812833150000000, 0.712070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 64 coordinates: [ 0.830326635000000, 0.812833150000000, 0.712070365000000 ] mass: 137.327000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.177191315000000, 0.041811490000000, 0.373650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.677191315000000, 0.041811490000000, 0.373650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.177191315000000, 0.541811490000000, 0.373650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.677191315000000, 0.541811490000000, 0.373650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.177191315000000, 0.041811490000000, 0.873650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.677191315000000, 0.041811490000000, 0.873650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.177191315000000, 0.541811490000000, 0.873650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.677191315000000, 0.541811490000000, 0.873650775000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.322808685000000, 0.291811490000000, 0.376349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.822808685000000, 0.291811490000000, 0.376349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.322808685000000, 0.791811490000000, 0.376349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.822808685000000, 0.791811490000000, 0.376349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.322808685000000, 0.291811490000000, 0.876349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.822808685000000, 0.291811490000000, 0.876349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.322808685000000, 0.791811490000000, 0.876349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.822808685000000, 0.791811490000000, 0.876349225000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.177191315000000, 0.208188510000000, 0.123650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.677191315000000, 0.208188510000000, 0.123650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.177191315000000, 0.708188510000000, 0.123650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.677191315000000, 0.708188510000000, 0.123650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.177191315000000, 0.208188510000000, 0.623650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.677191315000000, 0.208188510000000, 0.623650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.177191315000000, 0.708188510000000, 0.623650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.677191315000000, 0.708188510000000, 0.623650775000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.322808685000000, 0.458188510000000, 0.126349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.822808685000000, 0.458188510000000, 0.126349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.322808685000000, 0.958188510000000, 0.126349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.822808685000000, 0.958188510000000, 0.126349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.322808685000000, 0.458188510000000, 0.626349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.822808685000000, 0.458188510000000, 0.626349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.322808685000000, 0.958188510000000, 0.626349225000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.822808685000000, 0.958188510000000, 0.626349225000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Cs) - [ 1.123208590000000, -0.106708950000000, 0.079165500000000 ] - [ -0.084912920000000, 1.322442970000000, -0.009162880000000 ] - [ 0.026896480000000, 0.009208440000000, 1.380905860000000 ]- # 2 (Cs) - [ 1.123208590000000, 0.106708950000000, 0.079165500000000 ] - [ 0.084912920000000, 1.322442970000000, 0.009162880000000 ] - [ 0.026896480000000, -0.009208440000000, 1.380905860000000 ]- # 3 (Cs) - [ 1.123208590000000, 0.106708950000000, 0.079165500000000 ] - [ 0.084912920000000, 1.322442970000000, 0.009162880000000 ] - [ 0.026896480000000, -0.009208440000000, 1.380905860000000 ]- # 4 (Cs) - [ 1.123208590000000, -0.106708950000000, 0.079165500000000 ] - [ -0.084912920000000, 1.322442970000000, -0.009162880000000 ] - [ 0.026896480000000, 0.009208440000000, 1.380905860000000 ]- # 5 (Ba) - [ 2.715237250000000, 0.321074520000000, -0.033772010000000 ] - 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