# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fdf92243-8a33-4023-bcb3-d9f95b900871/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 BaLiBO3 / P2_1/c (14) / materials id 6499](https://mdr.nims.go.jp/datasets/c045cc09-2ad7-4af9-a41e-ad2b5eb8f9ce) ## 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, 1 ]primitive_cell: lattice: - [ 6.438671370000000, 0.000000000000000, 0.059121640000000 ] # a - [ 0.000000000000000, 7.102297020000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.514227730000000, 0.838319280000000, 0.226376280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.485772270000000, 0.161680720000000, 0.773623720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.514227730000000, 0.661680720000000, 0.726376280000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.758668340000000, 0.997150390000000, 0.538101460000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.241331660000000, 0.497150390000000, 0.961898540000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.241331660000000, 0.002849610000000, 0.461898540000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.758668340000000, 0.502849610000000, 0.038101460000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.144140750000000, 0.181017540000000, 0.023030590000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.855859250000000, 0.681017540000000, 0.476969410000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.485772270000000, 0.338319280000000, 0.273623720000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.144140750000000, 0.318982460000000, 0.523030590000000 ] mass: 15.999400 - symbol: Ba # 21 coordinates: [ 0.177468030000000, 0.638942020000000, 0.334735630000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.822531970000000, 0.138942020000000, 0.165264370000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.822531970000000, 0.361057980000000, 0.665264370000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.177468030000000, 0.861057980000000, 0.834735630000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.154557773919665, 0.000000000000000, 0.082089841427278 ] # a* - [ 0.000000000000000, 0.140799518407074, 0.000000000000000 ] # b* - [ -0.001403585556853, 0.000000000000000, 0.152858177483831 ] # c*unit_cell: lattice: - [ 6.438671370000000, 0.000000000000000, 0.059121640000000 ] # a - [ 0.000000000000000, 7.102297020000000, 0.000000000000000 ] # b - [ -3.457777140000000, 0.000000000000000, 6.510261540000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.597582290000000, 0.571031430000000, 0.198325320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.402417710000000, 0.071031430000000, 0.301674680000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.402417710000000, 0.428968570000000, 0.801674680000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.597582290000000, 0.928968570000000, 0.698325320000000 ] mass: 6.941000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.288010510000000, 0.337261420000000, 0.082615980000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.711989490000000, 0.837261420000000, 0.417384020000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.711989490000000, 0.662738580000000, 0.917384020000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.288010510000000, 0.162738580000000, 0.582615980000000 ] mass: 10.811000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.855859250000000, 0.818982460000000, 0.976969410000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.514227730000000, 0.838319280000000, 0.226376280000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.485772270000000, 0.161680720000000, 0.773623720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.514227730000000, 0.661680720000000, 0.726376280000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.758668340000000, 0.997150390000000, 0.538101460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.241331660000000, 0.497150390000000, 0.961898540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.241331660000000, 0.002849610000000, 0.461898540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.758668340000000, 0.502849610000000, 0.038101460000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.144140750000000, 0.181017540000000, 0.023030590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.855859250000000, 0.681017540000000, 0.476969410000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.485772270000000, 0.338319280000000, 0.273623720000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.144140750000000, 0.318982460000000, 0.523030590000000 ] mass: 15.999400 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.177468030000000, 0.638942020000000, 0.334735630000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.822531970000000, 0.138942020000000, 0.165264370000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.822531970000000, 0.361057980000000, 0.665264370000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.177468030000000, 0.861057980000000, 0.834735630000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 12.877342740000000, 0.000000000000000, 0.118243280000000 ] # a - [ 0.000000000000000, 14.204594040000000, 0.000000000000000 ] # b - [ -3.457777140000000, 0.000000000000000, 6.510261540000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.298791145000000, 0.285515715000000, 0.198325320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.798791145000000, 0.285515715000000, 0.198325320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.298791145000000, 0.785515715000000, 0.198325320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.798791145000000, 0.785515715000000, 0.198325320000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.201208855000000, 0.035515715000000, 0.301674680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.701208855000000, 0.035515715000000, 0.301674680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.201208855000000, 0.535515715000000, 0.301674680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.701208855000000, 0.535515715000000, 0.301674680000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.201208855000000, 0.214484285000000, 0.801674680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.701208855000000, 0.214484285000000, 0.801674680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.201208855000000, 0.714484285000000, 0.801674680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.701208855000000, 0.714484285000000, 0.801674680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.298791145000000, 0.464484285000000, 0.698325320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.798791145000000, 0.464484285000000, 0.698325320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.298791145000000, 0.964484285000000, 0.698325320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.798791145000000, 0.964484285000000, 0.698325320000000 ] mass: 6.941000 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.144005255000000, 0.168630710000000, 0.082615980000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.644005255000000, 0.168630710000000, 0.082615980000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.144005255000000, 0.668630710000000, 0.082615980000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.644005255000000, 0.668630710000000, 0.082615980000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.355994745000000, 0.418630710000000, 0.417384020000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.855994745000000, 0.418630710000000, 0.417384020000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.355994745000000, 0.918630710000000, 0.417384020000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.855994745000000, 0.918630710000000, 0.417384020000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.355994745000000, 0.331369290000000, 0.917384020000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.855994745000000, 0.331369290000000, 0.917384020000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.355994745000000, 0.831369290000000, 0.917384020000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.855994745000000, 0.831369290000000, 0.917384020000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.144005255000000, 0.081369290000000, 0.582615980000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.644005255000000, 0.081369290000000, 0.582615980000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.144005255000000, 0.581369290000000, 0.582615980000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.644005255000000, 0.581369290000000, 0.582615980000000 ] mass: 10.811000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.427929625000000, 0.409491230000000, 0.976969410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.927929625000000, 0.409491230000000, 0.976969410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.427929625000000, 0.909491230000000, 0.976969410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.927929625000000, 0.909491230000000, 0.976969410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.257113865000000, 0.419159640000000, 0.226376280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.757113865000000, 0.419159640000000, 0.226376280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.257113865000000, 0.919159640000000, 0.226376280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.757113865000000, 0.919159640000000, 0.226376280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.242886135000000, 0.080840360000000, 0.773623720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.742886135000000, 0.080840360000000, 0.773623720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.242886135000000, 0.580840360000000, 0.773623720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.742886135000000, 0.580840360000000, 0.773623720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.257113865000000, 0.330840360000000, 0.726376280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.757113865000000, 0.330840360000000, 0.726376280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.257113865000000, 0.830840360000000, 0.726376280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.757113865000000, 0.830840360000000, 0.726376280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.379334170000000, 0.498575195000000, 0.538101460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.879334170000000, 0.498575195000000, 0.538101460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.379334170000000, 0.998575195000000, 0.538101460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.879334170000000, 0.998575195000000, 0.538101460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.120665830000000, 0.248575195000000, 0.961898540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.620665830000000, 0.248575195000000, 0.961898540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.120665830000000, 0.748575195000000, 0.961898540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.620665830000000, 0.748575195000000, 0.961898540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.120665830000000, 0.001424805000000, 0.461898540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.620665830000000, 0.001424805000000, 0.461898540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.120665830000000, 0.501424805000000, 0.461898540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.620665830000000, 0.501424805000000, 0.461898540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.379334170000000, 0.251424805000000, 0.038101460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.879334170000000, 0.251424805000000, 0.038101460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.379334170000000, 0.751424805000000, 0.038101460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.879334170000000, 0.751424805000000, 0.038101460000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.072070375000000, 0.090508770000000, 0.023030590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.572070375000000, 0.090508770000000, 0.023030590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.072070375000000, 0.590508770000000, 0.023030590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.572070375000000, 0.590508770000000, 0.023030590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.427929625000000, 0.340508770000000, 0.476969410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.927929625000000, 0.340508770000000, 0.476969410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.427929625000000, 0.840508770000000, 0.476969410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.927929625000000, 0.840508770000000, 0.476969410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.242886135000000, 0.169159640000000, 0.273623720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.742886135000000, 0.169159640000000, 0.273623720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.242886135000000, 0.669159640000000, 0.273623720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.742886135000000, 0.669159640000000, 0.273623720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.072070375000000, 0.159491230000000, 0.523030590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.572070375000000, 0.159491230000000, 0.523030590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.072070375000000, 0.659491230000000, 0.523030590000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.572070375000000, 0.659491230000000, 0.523030590000000 ] mass: 15.999400 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.088734015000000, 0.319471010000000, 0.334735630000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.588734015000000, 0.319471010000000, 0.334735630000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.088734015000000, 0.819471010000000, 0.334735630000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.588734015000000, 0.819471010000000, 0.334735630000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.411265985000000, 0.069471010000000, 0.165264370000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.911265985000000, 0.069471010000000, 0.165264370000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.411265985000000, 0.569471010000000, 0.165264370000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.911265985000000, 0.569471010000000, 0.165264370000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.411265985000000, 0.180528990000000, 0.665264370000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.911265985000000, 0.180528990000000, 0.665264370000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.411265985000000, 0.680528990000000, 0.665264370000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.911265985000000, 0.680528990000000, 0.665264370000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.088734015000000, 0.430528990000000, 0.834735630000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.588734015000000, 0.430528990000000, 0.834735630000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.088734015000000, 0.930528990000000, 0.834735630000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.588734015000000, 0.930528990000000, 0.834735630000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.027949330000000, 0.095543660000000, 0.025296400000000 ] - [ 0.083951290000000, 0.979330480000000, 0.148722540000000 ] - [ 0.008324870000000, 0.139563580000000, 0.988200280000000 ]- # 2 (Li) - [ 1.027949330000000, -0.095543660000000, 0.025296400000000 ] - [ -0.083951290000000, 0.979330480000000, -0.148722540000000 ] - [ 0.008324870000000, -0.139563580000000, 0.988200280000000 ]- # 3 (Li) - [ 1.027949330000000, 0.095543660000000, 0.025296400000000 ] - [ 0.083951290000000, 0.979330480000000, 0.148722540000000 ] - [ 0.008324870000000, 0.139563580000000, 0.988200280000000 ]- # 4 (Li) - [ 1.027949330000000, -0.095543660000000, 0.025296400000000 ] - [ -0.083951290000000, 0.979330480000000, -0.148722540000000 ] - [ 0.008324870000000, -0.139563580000000, 0.988200280000000 ]- # 5 (B) - [ 1.122581890000000, 0.706254230000000, 0.848362100000000 ] - [ 0.752578190000000, 2.306259000000000, -0.359223200000000 ] - [ 0.793267220000000, -0.267331230000000, 2.284178300000000 ]- # 6 (B) - [ 1.122581890000000, -0.706254230000000, 0.848362100000000 ] - [ -0.752578190000000, 2.306259000000000, 0.359223200000000 ] - [ 0.793267220000000, 0.267331230000000, 2.284178300000000 ]- # 7 (B) - [ 1.122581890000000, 0.706254230000000, 0.848362100000000 ] - [ 0.752578190000000, 2.306259000000000, -0.359223200000000 ] - [ 0.793267220000000, -0.267331230000000, 2.284178300000000 ]- # 8 (B) - [ 1.122581890000000, -0.706254230000000, 0.848362100000000 ] - [ -0.752578190000000, 2.306259000000000, 0.359223200000000 ] - [ 0.793267220000000, 0.267331230000000, 2.284178300000000 ]- # 9 (O) - [ -1.745301360000000, -0.394372540000000, -0.170468320000000 ] - [ -0.398143680000000, -2.209345320000000, -0.180631580000000 ] - [ -0.199301640000000, -0.199487420000000, -1.728469530000000 ]- # 10 (O) - [ -1.636334380000000, -0.061451460000000, -0.627282130000000 ] - [ -0.010803180000000, -1.491067340000000, -0.033495670000000 ] - [ -0.540850990000000, 0.010749590000000, -2.505732250000000 ]- # 11 (O) - [ -1.636334380000000, -0.061451460000000, -0.627282130000000 ] - [ -0.010803180000000, -1.491067340000000, -0.033495670000000 ] - [ -0.540850990000000, 0.010749590000000, -2.505732250000000 ]- # 12 (O) - [ -1.636334380000000, 0.061451460000000, -0.627282130000000 ] - [ 0.010803180000000, -1.491067340000000, 0.033495670000000 ] - [ -0.540850990000000, -0.010749590000000, -2.505732250000000 ]- # 13 (O) - [ -1.371604840000000, 0.184087110000000, -0.153123070000000 ] - [ 0.204263100000000, -2.294692410000000, -0.453319990000000 ] - [ -0.143239590000000, -0.446856790000000, -1.911866690000000 ]- # 14 (O) - [ -1.371604840000000, -0.184087110000000, -0.153123070000000 ] - [ -0.204263100000000, -2.294692410000000, 0.453319990000000 ] - [ -0.143239590000000, 0.446856790000000, -1.911866690000000 ]- # 15 (O) - [ -1.371604840000000, 0.184087110000000, -0.153123070000000 ] - [ 0.204263100000000, -2.294692410000000, -0.453319990000000 ] - [ -0.143239590000000, -0.446856790000000, -1.911866690000000 ]- # 16 (O) - [ -1.371604840000000, -0.184087110000000, -0.153123070000000 ] - [ -0.204263100000000, -2.294692410000000, 0.453319990000000 ] - [ -0.143239590000000, 0.446856790000000, -1.911866690000000 ]- # 17 (O) - [ -1.745301360000000, -0.394372540000000, -0.170468320000000 ] - [ -0.398143680000000, -2.209345320000000, -0.180631580000000 ] - [ -0.199301640000000, -0.199487420000000, -1.728469530000000 ]- # 18 (O) - [ -1.745301360000000, 0.394372540000000, -0.170468320000000 ] - [ 0.398143680000000, -2.209345320000000, 0.180631580000000 ] - [ -0.199301640000000, 0.199487420000000, -1.728469530000000 ]- # 19 (O) - [ -1.636334380000000, 0.061451460000000, -0.627282130000000 ] - [ 0.010803180000000, -1.491067340000000, 0.033495670000000 ] - [ -0.540850990000000, -0.010749590000000, -2.505732250000000 ]- # 20 (O) - [ -1.745301360000000, 0.394372540000000, -0.170468320000000 ] - [ 0.398143680000000, -2.209345320000000, 0.180631580000000 ] - [ -0.199301640000000, 0.199487420000000, -1.728469530000000 ]- # 21 (Ba) - [ 2.602709360000000, 0.038240810000000, 0.077215020000000 ] - [ 0.024456770000000, 2.709515590000000, 0.079573910000000 ] - [ 0.081800130000000, 0.136518770000000, 2.873689880000000 ]- # 22 (Ba) - [ 2.602709360000000, -0.038240810000000, 0.077215020000000 ] - [ -0.024456770000000, 2.709515590000000, -0.079573910000000 ] - [ 0.081800130000000, -0.136518770000000, 2.873689880000000 ]- # 23 (Ba) - [ 2.602709360000000, 0.038240810000000, 0.077215020000000 ] - 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