# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94b76480-36ae-487b-90db-2ffa81f56104/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 Na3SiBiCO7 / P2_1/m (11) / materials id 768663](https://mdr.nims.go.jp/datasets/974f816a-a889-4e7f-9102-0d571e38d518) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.137032500000000, 0.000000000000000, -0.029582370000000 ] # a - [ 0.000000000000000, 7.105492080000000, 0.000000000000000 ] # b - [ -0.158547780000000, 0.000000000000000, 9.388811179999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.225384480000000, 0.750000000000000, 0.913367070000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.754639420000000, 0.991820220000000, 0.749676630000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.754639420000000, 0.508179780000000, 0.749676630000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.245360580000000, 0.491820220000000, 0.250323370000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.245360580000000, 0.008179780000000, 0.250323370000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.774615520000000, 0.250000000000000, 0.086632930000000 ] mass: 22.989769 - symbol: Si # 7 coordinates: [ 0.292216460000000, 0.750000000000000, 0.598546400000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.707783540000000, 0.250000000000000, 0.401453600000000 ] mass: 28.085500 - symbol: Bi # 9 coordinates: [ 0.234833750000000, 0.250000000000000, 0.631386580000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.765166250000000, 0.750000000000000, 0.368613420000000 ] mass: 208.980400 - symbol: C # 11 coordinates: [ 0.269573650000000, 0.250000000000000, 0.944836990000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.730426350000000, 0.750000000000000, 0.055163010000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.728573160000000, 0.750000000000000, 0.917903000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.047716980000000, 0.250000000000000, 0.874374810000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.487212000000000, 0.250000000000000, 0.876895450000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.194150590000000, 0.933655550000000, 0.688595540000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.194150590000000, 0.566344450000000, 0.688595540000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.613087970000000, 0.750000000000000, 0.595090640000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.810535470000000, 0.250000000000000, 0.571526670000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.189464530000000, 0.750000000000000, 0.428473330000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.386912030000000, 0.250000000000000, 0.404909360000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.805849410000000, 0.433655550000000, 0.311404460000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.805849410000000, 0.066344450000000, 0.311404460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.512788000000000, 0.750000000000000, 0.123104550000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.952283020000000, 0.750000000000000, 0.125625190000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.271426840000000, 0.250000000000000, 0.082097000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.194683848138775, 0.000000000000000, 0.003287603865121 ] # a* - [ 0.000000000000000, 0.140736206407819, 0.000000000000000 ] # b* - [ 0.000613412019717, 0.000000000000000, 0.106520115906086 ] # c*unit_cell: lattice: - [ 5.137032500000000, 0.000000000000000, -0.029582370000000 ] # a - [ 0.000000000000000, 7.105492080000000, 0.000000000000000 ] # b - [ -0.158547780000000, 0.000000000000000, 9.388811179999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.225384480000000, 0.750000000000000, 0.913367070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.754639420000000, 0.991820220000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.754639420000000, 0.508179780000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.245360580000000, 0.491820220000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.245360580000000, 0.008179780000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.774615520000000, 0.250000000000000, 0.086632930000000 ] mass: 22.989769 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.292216460000000, 0.750000000000000, 0.598546400000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.707783540000000, 0.250000000000000, 0.401453600000000 ] mass: 28.085500 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.234833750000000, 0.250000000000000, 0.631386580000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.765166250000000, 0.750000000000000, 0.368613420000000 ] mass: 208.980400 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.269573650000000, 0.250000000000000, 0.944836990000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.730426350000000, 0.750000000000000, 0.055163010000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.728573160000000, 0.750000000000000, 0.917903000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.047716980000000, 0.250000000000000, 0.874374810000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.487212000000000, 0.250000000000000, 0.876895450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.194150590000000, 0.933655550000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.194150590000000, 0.566344450000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.613087970000000, 0.750000000000000, 0.595090640000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.810535470000000, 0.250000000000000, 0.571526670000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.189464530000000, 0.750000000000000, 0.428473330000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.386912030000000, 0.250000000000000, 0.404909360000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.805849410000000, 0.433655550000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.805849410000000, 0.066344450000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.512788000000000, 0.750000000000000, 0.123104550000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.952283020000000, 0.750000000000000, 0.125625190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.271426840000000, 0.250000000000000, 0.082097000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 10.274065000000000, 0.000000000000000, -0.059164740000000 ] # a - [ 0.000000000000000, 14.210984160000001, 0.000000000000000 ] # b - [ -0.158547780000000, 0.000000000000000, 9.388811179999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.112692240000000, 0.375000000000000, 0.913367070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.612692240000000, 0.375000000000000, 0.913367070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.112692240000000, 0.875000000000000, 0.913367070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.612692240000000, 0.875000000000000, 0.913367070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.377319710000000, 0.495910110000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.877319710000000, 0.495910110000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.377319710000000, 0.995910110000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.877319710000000, 0.995910110000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.377319710000000, 0.254089890000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.877319710000000, 0.254089890000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.377319710000000, 0.754089890000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.877319710000000, 0.754089890000000, 0.749676630000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.122680290000000, 0.245910110000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.622680290000000, 0.245910110000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.122680290000000, 0.745910110000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.622680290000000, 0.745910110000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.122680290000000, 0.004089890000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.622680290000000, 0.004089890000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.122680290000000, 0.504089890000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.622680290000000, 0.504089890000000, 0.250323370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.387307760000000, 0.125000000000000, 0.086632930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.887307760000000, 0.125000000000000, 0.086632930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.387307760000000, 0.625000000000000, 0.086632930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.887307760000000, 0.625000000000000, 0.086632930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.146108230000000, 0.375000000000000, 0.598546400000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.646108230000000, 0.375000000000000, 0.598546400000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.146108230000000, 0.875000000000000, 0.598546400000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.646108230000000, 0.875000000000000, 0.598546400000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.353891770000000, 0.125000000000000, 0.401453600000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.853891770000000, 0.125000000000000, 0.401453600000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.353891770000000, 0.625000000000000, 0.401453600000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.853891770000000, 0.625000000000000, 0.401453600000000 ] mass: 28.085500 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.117416875000000, 0.125000000000000, 0.631386580000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.617416875000000, 0.125000000000000, 0.631386580000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.117416875000000, 0.625000000000000, 0.631386580000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.617416875000000, 0.625000000000000, 0.631386580000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.382583125000000, 0.375000000000000, 0.368613420000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.882583125000000, 0.375000000000000, 0.368613420000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.382583125000000, 0.875000000000000, 0.368613420000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.882583125000000, 0.875000000000000, 0.368613420000000 ] mass: 208.980400 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.134786825000000, 0.125000000000000, 0.944836990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.634786825000000, 0.125000000000000, 0.944836990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.134786825000000, 0.625000000000000, 0.944836990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.634786825000000, 0.625000000000000, 0.944836990000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.365213175000000, 0.375000000000000, 0.055163010000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.865213175000000, 0.375000000000000, 0.055163010000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.365213175000000, 0.875000000000000, 0.055163010000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 48 coordinates: [ 0.865213175000000, 0.875000000000000, 0.055163010000000 ] mass: 12.010700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.364286580000000, 0.375000000000000, 0.917903000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.864286580000000, 0.375000000000000, 0.917903000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.364286580000000, 0.875000000000000, 0.917903000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.864286580000000, 0.875000000000000, 0.917903000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.023858490000000, 0.125000000000000, 0.874374810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.523858490000000, 0.125000000000000, 0.874374810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.023858490000000, 0.625000000000000, 0.874374810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.523858490000000, 0.625000000000000, 0.874374810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.243606000000000, 0.125000000000000, 0.876895450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.743606000000000, 0.125000000000000, 0.876895450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.243606000000000, 0.625000000000000, 0.876895450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.743606000000000, 0.625000000000000, 0.876895450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.097075295000000, 0.466827775000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.597075295000000, 0.466827775000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.097075295000000, 0.966827775000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.597075295000000, 0.966827775000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.097075295000000, 0.283172225000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.597075295000000, 0.283172225000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.097075295000000, 0.783172225000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.597075295000000, 0.783172225000000, 0.688595540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.306543985000000, 0.375000000000000, 0.595090640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.806543985000000, 0.375000000000000, 0.595090640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.306543985000000, 0.875000000000000, 0.595090640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.806543985000000, 0.875000000000000, 0.595090640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.405267735000000, 0.125000000000000, 0.571526670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.905267735000000, 0.125000000000000, 0.571526670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.405267735000000, 0.625000000000000, 0.571526670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.905267735000000, 0.625000000000000, 0.571526670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.094732265000000, 0.375000000000000, 0.428473330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.594732265000000, 0.375000000000000, 0.428473330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.094732265000000, 0.875000000000000, 0.428473330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.594732265000000, 0.875000000000000, 0.428473330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.193456015000000, 0.125000000000000, 0.404909360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.693456015000000, 0.125000000000000, 0.404909360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.193456015000000, 0.625000000000000, 0.404909360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.693456015000000, 0.625000000000000, 0.404909360000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.402924705000000, 0.216827775000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.902924705000000, 0.216827775000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.402924705000000, 0.716827775000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.902924705000000, 0.716827775000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.402924705000000, 0.033172225000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.902924705000000, 0.033172225000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.402924705000000, 0.533172225000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.902924705000000, 0.533172225000000, 0.311404460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.256394000000000, 0.375000000000000, 0.123104550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.756394000000000, 0.375000000000000, 0.123104550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.256394000000000, 0.875000000000000, 0.123104550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.756394000000000, 0.875000000000000, 0.123104550000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.476141510000000, 0.375000000000000, 0.125625190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.976141510000000, 0.375000000000000, 0.125625190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.476141510000000, 0.875000000000000, 0.125625190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.976141510000000, 0.875000000000000, 0.125625190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.135713420000000, 0.125000000000000, 0.082097000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.635713420000000, 0.125000000000000, 0.082097000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.135713420000000, 0.625000000000000, 0.082097000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.635713420000000, 0.625000000000000, 0.082097000000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Na) - [ 1.128930600000000, 0.000000000000000, -0.025971570000000 ] - [ 0.000000000000000, 1.012942800000000, 0.000000000000000 ] - [ -0.020703730000000, 0.000000000000000, 1.327623280000000 ]- # 2 (Na) - [ 1.204949150000000, 0.024981820000000, -0.015588730000000 ] - [ 0.017004760000000, 1.077552970000000, -0.011810440000000 ] - [ -0.002470210000000, -0.026543490000000, 1.143062230000000 ]- # 3 (Na) - [ 1.204949150000000, -0.024981820000000, -0.015588730000000 ] - [ -0.017004760000000, 1.077552970000000, 0.011810440000000 ] - [ -0.002470210000000, 0.026543490000000, 1.143062230000000 ]- # 4 (Na) - [ 1.204949150000000, -0.024981820000000, -0.015588730000000 ] - [ -0.017004760000000, 1.077552970000000, 0.011810440000000 ] - [ -0.002470210000000, 0.026543490000000, 1.143062230000000 ]- # 5 (Na) - [ 1.204949150000000, 0.024981820000000, -0.015588730000000 ] - [ 0.017004760000000, 1.077552970000000, -0.011810440000000 ] - [ -0.002470210000000, -0.026543490000000, 1.143062230000000 ]- # 6 (Na) - [ 1.128930600000000, 0.000000000000000, -0.025971570000000 ] - [ 0.000000000000000, 1.012942800000000, 0.000000000000000 ] - [ -0.020703730000000, 0.000000000000000, 1.327623280000000 ]- # 7 (Si) - [ 2.976792490000000, 0.000000000000000, 0.696622150000000 ] - [ 0.000000000000000, 3.807917430000000, 0.000000000000000 ] - [ -0.671766640000000, 0.000000000000000, 2.548979080000000 ]- # 8 (Si) - [ 2.976792490000000, 0.000000000000000, 0.696622150000000 ] - [ 0.000000000000000, 3.807917430000000, 0.000000000000000 ] - [ -0.671766640000000, 0.000000000000000, 2.548979080000000 ]- # 9 (Bi) - [ 3.624984030000000, 0.000000000000000, -0.224709140000000 ] - [ 0.000000000000000, 4.444946440000000, 0.000000000000000 ] - [ -0.024441960000000, 0.000000000000000, 3.945990700000000 ]- # 10 (Bi) - [ 3.624984030000000, 0.000000000000000, -0.224709140000000 ] - [ 0.000000000000000, 4.444946440000000, 0.000000000000000 ] - [ -0.024441960000000, 0.000000000000000, 3.945990700000000 ]- # 11 (C) - [ 2.027666920000000, 0.000000000000000, -0.023970710000000 ] - [ 0.000000000000000, 0.156583650000000, 0.000000000000000 ] - [ 0.079727980000000, 0.000000000000000, 3.709154740000000 ]- # 12 (C) - [ 2.027666920000000, 0.000000000000000, -0.023970710000000 ] - 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