# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a047053f-f8db-4916-88de-1941aa73cdbf/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 LiBO2 / P2_1/c (14) / materials id 3635](https://mdr.nims.go.jp/datasets/45e4386d-05c7-418e-abf6-0c0734da85fc) ## 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: - [ 5.855485350000000, 0.000000000000000, -0.178969530000000 ] # a - [ 0.000000000000000, 4.364492240000000, 0.000000000000000 ] # b - [ -2.586572540000000, 0.000000000000000, 5.811676280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.067549570000000, 0.212173050000000, 0.157303410000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.932450430000000, 0.712173050000000, 0.342696590000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.932450430000000, 0.787826950000000, 0.842696590000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.067549570000000, 0.287826950000000, 0.657303410000000 ] mass: 6.941000 - symbol: B # 5 coordinates: [ 0.375569070000000, 0.675962510000000, 0.228166380000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.624430930000000, 0.175962510000000, 0.271833620000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.624430930000000, 0.324037490000000, 0.771833620000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.375569070000000, 0.824037490000000, 0.728166380000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.415214210000000, 0.356118790000000, 0.241661560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.584785790000000, 0.856118790000000, 0.258338440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.584785790000000, 0.643881210000000, 0.758338440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.415214210000000, 0.143881210000000, 0.741661560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.144693210000000, 0.776661360000000, 0.184795810000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.855306790000000, 0.276661360000000, 0.315204190000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.855306790000000, 0.223338640000000, 0.815204190000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.144693210000000, 0.723338640000000, 0.684795810000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173135220343731, 0.000000000000000, 0.077056392178806 ] # a* - [ 0.000000000000000, 0.229121727112980, 0.000000000000000 ] # b* - [ 0.005331668096862, 0.000000000000000, 0.174440333123946 ] # c*unit_cell: lattice: - [ 5.855485350000000, 0.000000000000000, -0.178969530000000 ] # a - [ 0.000000000000000, 4.364492240000000, 0.000000000000000 ] # b - [ -2.586572540000000, 0.000000000000000, 5.811676280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.067549570000000, 0.212173050000000, 0.157303410000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.932450430000000, 0.712173050000000, 0.342696590000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.932450430000000, 0.787826950000000, 0.842696590000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.067549570000000, 0.287826950000000, 0.657303410000000 ] mass: 6.941000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.375569070000000, 0.675962510000000, 0.228166380000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.624430930000000, 0.175962510000000, 0.271833620000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.624430930000000, 0.324037490000000, 0.771833620000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.375569070000000, 0.824037490000000, 0.728166380000000 ] mass: 10.811000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.415214210000000, 0.356118790000000, 0.241661560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.584785790000000, 0.856118790000000, 0.258338440000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.584785790000000, 0.643881210000000, 0.758338440000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.415214210000000, 0.143881210000000, 0.741661560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.144693210000000, 0.776661360000000, 0.184795810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.855306790000000, 0.276661360000000, 0.315204190000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.855306790000000, 0.223338640000000, 0.815204190000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.144693210000000, 0.723338640000000, 0.684795810000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 11.710970700000001, 0.000000000000000, -0.357939060000000 ] # a - [ 0.000000000000000, 8.728984479999999, 0.000000000000000 ] # b - [ -5.173145080000000, 0.000000000000000, 11.623352560000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.033774785000000, 0.106086525000000, 0.078651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.533774785000000, 0.106086525000000, 0.078651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.033774785000000, 0.606086525000000, 0.078651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.533774785000000, 0.606086525000000, 0.078651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.033774785000000, 0.106086525000000, 0.578651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.533774785000000, 0.106086525000000, 0.578651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.033774785000000, 0.606086525000000, 0.578651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.533774785000000, 0.606086525000000, 0.578651705000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.466225215000000, 0.356086525000000, 0.171348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.966225215000000, 0.356086525000000, 0.171348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.466225215000000, 0.856086525000000, 0.171348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.966225215000000, 0.856086525000000, 0.171348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.466225215000000, 0.356086525000000, 0.671348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.966225215000000, 0.356086525000000, 0.671348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.466225215000000, 0.856086525000000, 0.671348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.966225215000000, 0.856086525000000, 0.671348295000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.466225215000000, 0.393913475000000, 0.421348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.966225215000000, 0.393913475000000, 0.421348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.466225215000000, 0.893913475000000, 0.421348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.966225215000000, 0.893913475000000, 0.421348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.466225215000000, 0.393913475000000, 0.921348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.966225215000000, 0.393913475000000, 0.921348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.466225215000000, 0.893913475000000, 0.921348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.966225215000000, 0.893913475000000, 0.921348295000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.033774785000000, 0.143913475000000, 0.328651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.533774785000000, 0.143913475000000, 0.328651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.033774785000000, 0.643913475000000, 0.328651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.533774785000000, 0.643913475000000, 0.328651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.033774785000000, 0.143913475000000, 0.828651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.533774785000000, 0.143913475000000, 0.828651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.033774785000000, 0.643913475000000, 0.828651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.533774785000000, 0.643913475000000, 0.828651705000000 ] mass: 6.941000 reduced_to: 25 - symbol: B # 33 coordinates: [ 0.187784535000000, 0.337981255000000, 0.114083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.687784535000000, 0.337981255000000, 0.114083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.187784535000000, 0.837981255000000, 0.114083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.687784535000000, 0.837981255000000, 0.114083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.187784535000000, 0.337981255000000, 0.614083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 38 coordinates: [ 0.687784535000000, 0.337981255000000, 0.614083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 39 coordinates: [ 0.187784535000000, 0.837981255000000, 0.614083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 40 coordinates: [ 0.687784535000000, 0.837981255000000, 0.614083190000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 41 coordinates: [ 0.312215465000000, 0.087981255000000, 0.135916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.812215465000000, 0.087981255000000, 0.135916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.312215465000000, 0.587981255000000, 0.135916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.812215465000000, 0.587981255000000, 0.135916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.312215465000000, 0.087981255000000, 0.635916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 46 coordinates: [ 0.812215465000000, 0.087981255000000, 0.635916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 47 coordinates: [ 0.312215465000000, 0.587981255000000, 0.635916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 48 coordinates: [ 0.812215465000000, 0.587981255000000, 0.635916810000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 49 coordinates: [ 0.312215465000000, 0.162018745000000, 0.385916810000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.812215465000000, 0.162018745000000, 0.385916810000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.312215465000000, 0.662018745000000, 0.385916810000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 52 coordinates: [ 0.812215465000000, 0.662018745000000, 0.385916810000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 53 coordinates: [ 0.312215465000000, 0.162018745000000, 0.885916810000000 ] mass: 10.811000 reduced_to: 49 - 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symbol: B # 63 coordinates: [ 0.187784535000000, 0.912018745000000, 0.864083190000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 64 coordinates: [ 0.687784535000000, 0.912018745000000, 0.864083190000000 ] mass: 10.811000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.207607105000000, 0.178059395000000, 0.120830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.707607105000000, 0.178059395000000, 0.120830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.207607105000000, 0.678059395000000, 0.120830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.707607105000000, 0.678059395000000, 0.120830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.207607105000000, 0.178059395000000, 0.620830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.707607105000000, 0.178059395000000, 0.620830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.207607105000000, 0.678059395000000, 0.620830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.707607105000000, 0.678059395000000, 0.620830780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.292392895000000, 0.428059395000000, 0.129169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.792392895000000, 0.428059395000000, 0.129169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.292392895000000, 0.928059395000000, 0.129169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.792392895000000, 0.928059395000000, 0.129169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.292392895000000, 0.428059395000000, 0.629169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.792392895000000, 0.428059395000000, 0.629169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.292392895000000, 0.928059395000000, 0.629169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.792392895000000, 0.928059395000000, 0.629169220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.292392895000000, 0.321940605000000, 0.379169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.792392895000000, 0.321940605000000, 0.379169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.292392895000000, 0.821940605000000, 0.379169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.792392895000000, 0.821940605000000, 0.379169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.292392895000000, 0.321940605000000, 0.879169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.792392895000000, 0.321940605000000, 0.879169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.292392895000000, 0.821940605000000, 0.879169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.792392895000000, 0.821940605000000, 0.879169220000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.207607105000000, 0.071940605000000, 0.370830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.707607105000000, 0.071940605000000, 0.370830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.207607105000000, 0.571940605000000, 0.370830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.707607105000000, 0.571940605000000, 0.370830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.207607105000000, 0.071940605000000, 0.870830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.707607105000000, 0.071940605000000, 0.870830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.207607105000000, 0.571940605000000, 0.870830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.707607105000000, 0.571940605000000, 0.870830780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.072346605000000, 0.388330680000000, 0.092397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.572346605000000, 0.388330680000000, 0.092397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.072346605000000, 0.888330680000000, 0.092397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.572346605000000, 0.888330680000000, 0.092397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.072346605000000, 0.388330680000000, 0.592397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.572346605000000, 0.388330680000000, 0.592397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.072346605000000, 0.888330680000000, 0.592397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.572346605000000, 0.888330680000000, 0.592397905000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.427653395000000, 0.138330680000000, 0.157602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.927653395000000, 0.138330680000000, 0.157602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.427653395000000, 0.638330680000000, 0.157602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.927653395000000, 0.638330680000000, 0.157602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.427653395000000, 0.138330680000000, 0.657602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.927653395000000, 0.138330680000000, 0.657602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.427653395000000, 0.638330680000000, 0.657602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.927653395000000, 0.638330680000000, 0.657602095000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.427653395000000, 0.111669320000000, 0.407602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.927653395000000, 0.111669320000000, 0.407602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.427653395000000, 0.611669320000000, 0.407602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.927653395000000, 0.611669320000000, 0.407602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.427653395000000, 0.111669320000000, 0.907602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.927653395000000, 0.111669320000000, 0.907602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.427653395000000, 0.611669320000000, 0.907602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.927653395000000, 0.611669320000000, 0.907602095000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.072346605000000, 0.361669320000000, 0.342397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.572346605000000, 0.361669320000000, 0.342397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.072346605000000, 0.861669320000000, 0.342397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.572346605000000, 0.861669320000000, 0.342397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.072346605000000, 0.361669320000000, 0.842397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.572346605000000, 0.361669320000000, 0.842397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.072346605000000, 0.861669320000000, 0.842397905000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.572346605000000, 0.861669320000000, 0.842397905000000 ] mass: 15.999400 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.147514620000000, -0.031247280000000, 0.071940810000000 ] - [ 0.025793200000000, 1.036288740000000, -0.033193560000000 ] - [ 0.040444400000000, -0.001468910000000, 0.975137770000000 ]- # 2 (Li) - [ 1.147514620000000, 0.031247280000000, 0.071940810000000 ] - [ -0.025793200000000, 1.036288740000000, 0.033193560000000 ] - [ 0.040444400000000, 0.001468910000000, 0.975137770000000 ]- # 3 (Li) - [ 1.147514620000000, -0.031247280000000, 0.071940810000000 ] - [ 0.025793200000000, 1.036288740000000, -0.033193560000000 ] - [ 0.040444400000000, -0.001468910000000, 0.975137770000000 ]- # 4 (Li) - [ 1.147514620000000, 0.031247280000000, 0.071940810000000 ] - 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