# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5ae3004-3e5a-48b7-8b58-b18535f0142b/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 Ba3Sr4O7 / Immm (71) / materials id 760515](https://mdr.nims.go.jp/datasets/275cdf10-348d-44cf-b718-cfdf52f3d885) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.875399735000000, 2.662512815000000, 13.184167425000000 ] # a - [ 1.875399735000000, -2.662512815000000, 13.184167425000000 ] # b - [ 1.875399735000000, 2.662512815000000, -13.184167425000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.854690270000000, 0.354690270000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.145309730000000, 0.645309730000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Sr # 4 coordinates: [ 0.285183480000000, 0.785183480000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.714816520000000, 0.214816520000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.428219990000000, 0.928219990000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.571780010000000, 0.071780010000000, 0.500000000000000 ] mass: 87.620000 - symbol: O # 8 coordinates: [ 0.640071380000000, 0.640071380000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.359928620000000, 0.359928620000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.222456460000000, 0.222456460000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.777543540000000, 0.777543540000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.073648210000000, 0.073648210000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.926351790000000, 0.926351790000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.187792523357301, 0.037924275677195 ] # a* - [ 0.266609827584304, 0.000000000000000, 0.037924275677195 ] # b* - [ 0.266609827584304, 0.187792523357301, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.750799470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.325025630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.368334850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.354690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.645309730000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.854690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.145309730000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.285183480000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214816520000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428219990000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.571780010000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785183480000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.714816520000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.928219990000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.071780010000000 ] mass: 87.620000 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640071380000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359928620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222456460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.277543540000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.573648210000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.426351790000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.140071380000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.859928620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.722456460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777543540000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.073648210000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.926351790000000 ] mass: 15.999400 reduced_to: 21supercell: lattice: - [ 7.501598940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.650051260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.368334850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.354690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.354690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.354690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.354690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.645309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.645309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.645309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.645309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.854690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.854690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.854690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.854690270000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.145309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.145309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.145309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.145309730000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.285183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.285183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.285183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.285183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.214816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.214816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.214816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.214816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.428219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.428219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.428219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.428219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.571780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.571780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.571780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.571780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.785183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.785183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.785183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.785183480000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.714816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.714816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.714816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.714816520000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.928219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.928219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.928219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.928219990000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.071780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.071780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.071780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.071780010000000 ] mass: 87.620000 reduced_to: 37 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.640071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.640071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.640071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.359928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.359928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.359928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.222456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.222456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.222456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.277543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.277543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.277543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.277543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.573648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.573648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.573648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.573648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.426351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.426351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.426351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.426351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.140071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.140071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.140071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.140071380000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.859928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.859928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.859928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.859928620000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.722456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.722456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.722456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.722456460000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.777543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.777543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.777543540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.073648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.073648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.073648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.073648210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.926351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.926351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.926351790000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.926351790000000 ] mass: 15.999400 reduced_to: 81born_effective_charge:- # 1 (Ba) - [ 2.704514120000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.803616050000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.793096150000000 ]- # 2 (Ba) - [ 2.704514120000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.803616050000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.793096150000000 ]- # 3 (Ba) - [ 2.711897030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.788149810000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.821775940000000 ]- # 4 (Sr) - [ 2.534449200000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.424822270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.476325650000000 ]- # 5 (Sr) - [ 2.534449200000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.424822270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.476325650000000 ]- # 6 (Sr) - [ 2.497796240000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.458291250000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.379238630000000 ]- # 7 (Sr) - [ 2.497796240000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.458291250000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.379238630000000 ]- # 8 (O) - [ -2.426629900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.950664980000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.376342530000000 ]- # 9 (O) - [ -2.426629900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.950664980000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.376342530000000 ]- # 10 (O) - [ -2.418273960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.950070370000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.367577100000000 ]- # 11 (O) - [ -2.653978050000000, 0.000000000000000, -0.000000000000000 ] - 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