# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0be2615-73d7-45bc-80e1-305282439af4/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 LiInSiO4 / Pnma (62) / materials id 7205](https://mdr.nims.go.jp/datasets/ce6679d5-e8e9-40f6-939d-82903831785d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.515072860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.065340480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.852039870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.662531720000000, 0.540388570000000, 0.270504510000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.337468280000000, 0.459611430000000, 0.729495490000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.162531720000000, 0.540388570000000, 0.229495490000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.662531720000000, 0.959611430000000, 0.270504510000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.837468280000000, 0.040388570000000, 0.770504510000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.904053610000000, 0.250000000000000, 0.257429810000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.837468280000000, 0.459611430000000, 0.770504510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.337468280000000, 0.040388570000000, 0.729495490000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.095946390000000, 0.750000000000000, 0.742570190000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.404053610000000, 0.250000000000000, 0.242570190000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.945073050000000, 0.750000000000000, 0.208849090000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.595946390000000, 0.750000000000000, 0.757429810000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.445073050000000, 0.750000000000000, 0.291150910000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.554926950000000, 0.250000000000000, 0.708849090000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.054926950000000, 0.250000000000000, 0.791150910000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.162531720000000, 0.959611430000000, 0.229495490000000 ] mass: 15.999400 - symbol: Si # 21 coordinates: [ 0.087635810000000, 0.750000000000000, 0.075620690000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.587635810000000, 0.750000000000000, 0.424379310000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.912364190000000, 0.250000000000000, 0.924379310000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.412364190000000, 0.250000000000000, 0.575620690000000 ] mass: 28.085500 - symbol: In # 25 coordinates: [ 0.274939630000000, 0.750000000000000, 0.521274980000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.774939630000000, 0.750000000000000, 0.978725020000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.725060370000000, 0.250000000000000, 0.478725020000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.225060370000000, 0.250000000000000, 0.021274980000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.095101575929546, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164871206043160, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206098883519686 ] # c*unit_cell: lattice: - [ 10.515072860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.065340480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.852039870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.662531720000000, 0.540388570000000, 0.270504510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.337468280000000, 0.459611430000000, 0.729495490000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.162531720000000, 0.540388570000000, 0.229495490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.662531720000000, 0.959611430000000, 0.270504510000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.837468280000000, 0.040388570000000, 0.770504510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.904053610000000, 0.250000000000000, 0.257429810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.837468280000000, 0.459611430000000, 0.770504510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.337468280000000, 0.040388570000000, 0.729495490000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.095946390000000, 0.750000000000000, 0.742570190000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.404053610000000, 0.250000000000000, 0.242570190000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.945073050000000, 0.750000000000000, 0.208849090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.595946390000000, 0.750000000000000, 0.757429810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.445073050000000, 0.750000000000000, 0.291150910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.554926950000000, 0.250000000000000, 0.708849090000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.054926950000000, 0.250000000000000, 0.791150910000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.162531720000000, 0.959611430000000, 0.229495490000000 ] mass: 15.999400 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.087635810000000, 0.750000000000000, 0.075620690000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.587635810000000, 0.750000000000000, 0.424379310000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.912364190000000, 0.250000000000000, 0.924379310000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.412364190000000, 0.250000000000000, 0.575620690000000 ] mass: 28.085500 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.274939630000000, 0.750000000000000, 0.521274980000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.774939630000000, 0.750000000000000, 0.978725020000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.725060370000000, 0.250000000000000, 0.478725020000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.225060370000000, 0.250000000000000, 0.021274980000000 ] mass: 114.818000 reduced_to: 28supercell: lattice: - [ 10.515072860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.130680959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.704079739999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.662531720000000, 0.270194285000000, 0.135252255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.662531720000000, 0.770194285000000, 0.135252255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.662531720000000, 0.270194285000000, 0.635252255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.662531720000000, 0.770194285000000, 0.635252255000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.337468280000000, 0.229805715000000, 0.364747745000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.337468280000000, 0.729805715000000, 0.364747745000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.337468280000000, 0.229805715000000, 0.864747745000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.337468280000000, 0.729805715000000, 0.864747745000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.162531720000000, 0.270194285000000, 0.114747745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.162531720000000, 0.770194285000000, 0.114747745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.162531720000000, 0.270194285000000, 0.614747745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.162531720000000, 0.770194285000000, 0.614747745000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.662531720000000, 0.479805715000000, 0.135252255000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.662531720000000, 0.979805715000000, 0.135252255000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.662531720000000, 0.479805715000000, 0.635252255000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.662531720000000, 0.979805715000000, 0.635252255000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.837468280000000, 0.020194285000000, 0.385252255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.837468280000000, 0.520194285000000, 0.385252255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.837468280000000, 0.020194285000000, 0.885252255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.837468280000000, 0.520194285000000, 0.885252255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.904053610000000, 0.125000000000000, 0.128714905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.904053610000000, 0.625000000000000, 0.128714905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.904053610000000, 0.125000000000000, 0.628714905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.904053610000000, 0.625000000000000, 0.628714905000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.837468280000000, 0.229805715000000, 0.385252255000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.837468280000000, 0.729805715000000, 0.385252255000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.837468280000000, 0.229805715000000, 0.885252255000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.837468280000000, 0.729805715000000, 0.885252255000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.337468280000000, 0.020194285000000, 0.364747745000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.337468280000000, 0.520194285000000, 0.364747745000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.337468280000000, 0.020194285000000, 0.864747745000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.337468280000000, 0.520194285000000, 0.864747745000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.095946390000000, 0.375000000000000, 0.371285095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.095946390000000, 0.875000000000000, 0.371285095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.095946390000000, 0.375000000000000, 0.871285095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.095946390000000, 0.875000000000000, 0.871285095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.404053610000000, 0.125000000000000, 0.121285095000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.404053610000000, 0.625000000000000, 0.121285095000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.404053610000000, 0.125000000000000, 0.621285095000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.404053610000000, 0.625000000000000, 0.621285095000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.945073050000000, 0.375000000000000, 0.104424545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.945073050000000, 0.875000000000000, 0.104424545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.945073050000000, 0.375000000000000, 0.604424545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.945073050000000, 0.875000000000000, 0.604424545000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.595946390000000, 0.375000000000000, 0.378714905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.595946390000000, 0.875000000000000, 0.378714905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.595946390000000, 0.375000000000000, 0.878714905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.595946390000000, 0.875000000000000, 0.878714905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.445073050000000, 0.375000000000000, 0.145575455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.445073050000000, 0.875000000000000, 0.145575455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.445073050000000, 0.375000000000000, 0.645575455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.445073050000000, 0.875000000000000, 0.645575455000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.554926950000000, 0.125000000000000, 0.354424545000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.554926950000000, 0.625000000000000, 0.354424545000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.554926950000000, 0.125000000000000, 0.854424545000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.554926950000000, 0.625000000000000, 0.854424545000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.054926950000000, 0.125000000000000, 0.395575455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.054926950000000, 0.625000000000000, 0.395575455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.054926950000000, 0.125000000000000, 0.895575455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.054926950000000, 0.625000000000000, 0.895575455000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.162531720000000, 0.479805715000000, 0.114747745000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.162531720000000, 0.979805715000000, 0.114747745000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.162531720000000, 0.479805715000000, 0.614747745000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.162531720000000, 0.979805715000000, 0.614747745000000 ] mass: 15.999400 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.087635810000000, 0.375000000000000, 0.037810345000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.087635810000000, 0.875000000000000, 0.037810345000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.087635810000000, 0.375000000000000, 0.537810345000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.087635810000000, 0.875000000000000, 0.537810345000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.587635810000000, 0.375000000000000, 0.212189655000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.587635810000000, 0.875000000000000, 0.212189655000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.587635810000000, 0.375000000000000, 0.712189655000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.587635810000000, 0.875000000000000, 0.712189655000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.912364190000000, 0.125000000000000, 0.462189655000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.912364190000000, 0.625000000000000, 0.462189655000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.912364190000000, 0.125000000000000, 0.962189655000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.912364190000000, 0.625000000000000, 0.962189655000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.412364190000000, 0.125000000000000, 0.287810345000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.412364190000000, 0.625000000000000, 0.287810345000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.412364190000000, 0.125000000000000, 0.787810345000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.412364190000000, 0.625000000000000, 0.787810345000000 ] mass: 28.085500 reduced_to: 93 - symbol: In # 97 coordinates: [ 0.274939630000000, 0.375000000000000, 0.260637490000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.274939630000000, 0.875000000000000, 0.260637490000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.274939630000000, 0.375000000000000, 0.760637490000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.274939630000000, 0.875000000000000, 0.760637490000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.774939630000000, 0.375000000000000, 0.489362510000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 102 coordinates: [ 0.774939630000000, 0.875000000000000, 0.489362510000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 103 coordinates: [ 0.774939630000000, 0.375000000000000, 0.989362510000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 104 coordinates: [ 0.774939630000000, 0.875000000000000, 0.989362510000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 105 coordinates: [ 0.725060370000000, 0.125000000000000, 0.239362510000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 106 coordinates: [ 0.725060370000000, 0.625000000000000, 0.239362510000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 107 coordinates: [ 0.725060370000000, 0.125000000000000, 0.739362510000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 108 coordinates: [ 0.725060370000000, 0.625000000000000, 0.739362510000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 109 coordinates: [ 0.225060370000000, 0.125000000000000, 0.010637490000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 110 coordinates: [ 0.225060370000000, 0.625000000000000, 0.010637490000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 111 coordinates: [ 0.225060370000000, 0.125000000000000, 0.510637490000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 112 coordinates: [ 0.225060370000000, 0.625000000000000, 0.510637490000000 ] mass: 114.818000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.055126710000000, -0.173200030000000, 0.015395710000000 ] - [ -0.122687300000000, 1.059911200000000, 0.080669860000000 ] - [ 0.005131110000000, 0.122777390000000, 1.257393400000000 ]- # 2 (Li) - [ 1.055126710000000, -0.173200030000000, -0.015395710000000 ] - [ -0.122687300000000, 1.059911200000000, -0.080669860000000 ] - [ -0.005131110000000, -0.122777390000000, 1.257393400000000 ]- # 3 (Li) - [ 1.055126710000000, 0.173200030000000, 0.015395710000000 ] - [ 0.122687300000000, 1.059911200000000, -0.080669860000000 ] - [ 0.005131110000000, -0.122777390000000, 1.257393400000000 ]- # 4 (Li) - 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