# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8cd0c97-e88c-4c5b-b197-ad15c598a324/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 LiSiBiO4 / Pnma (62) / materials id 752501](https://mdr.nims.go.jp/datasets/fc2a10f9-16af-4163-8d9c-8ed78355eda8) ## 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: - [ 8.781287330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.013009430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.720210330000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.687834940000000, 0.750000000000000, 0.906503940000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.187834940000000, 0.750000000000000, 0.593496060000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.812165060000000, 0.250000000000000, 0.406503940000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.312165060000000, 0.250000000000000, 0.093496060000000 ] mass: 28.085500 - symbol: Bi # 9 coordinates: [ 0.661313080000000, 0.250000000000000, 0.869018750000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.161313080000000, 0.250000000000000, 0.630981250000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.838686920000000, 0.750000000000000, 0.369018750000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.338686920000000, 0.750000000000000, 0.130981250000000 ] mass: 208.980400 - symbol: O # 13 coordinates: [ 0.130815560000000, 0.250000000000000, 0.012887420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.900247950000000, 0.250000000000000, 0.666003440000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.145289880000000, 0.937363740000000, 0.748428510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.145289880000000, 0.562636260000000, 0.748428510000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.645289880000000, 0.937363740000000, 0.751571490000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.645289880000000, 0.562636260000000, 0.751571490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.400247950000000, 0.250000000000000, 0.833996560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.630815560000000, 0.250000000000000, 0.487112580000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.369184440000000, 0.750000000000000, 0.512887420000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.599752050000000, 0.750000000000000, 0.166003440000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.854710120000000, 0.437363740000000, 0.251571490000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.854710120000000, 0.062636260000000, 0.251571490000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.354710120000000, 0.062636260000000, 0.248428510000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.354710120000000, 0.437363740000000, 0.248428510000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.869184440000000, 0.750000000000000, 0.987112580000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.099752050000000, 0.750000000000000, 0.333996560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113878519449380, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142592136796827, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174818746568712 ] # c*unit_cell: lattice: - [ 8.781287330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.013009430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.720210330000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.687834940000000, 0.750000000000000, 0.906503940000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.187834940000000, 0.750000000000000, 0.593496060000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.812165060000000, 0.250000000000000, 0.406503940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.312165060000000, 0.250000000000000, 0.093496060000000 ] mass: 28.085500 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.661313080000000, 0.250000000000000, 0.869018750000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.161313080000000, 0.250000000000000, 0.630981250000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.838686920000000, 0.750000000000000, 0.369018750000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.338686920000000, 0.750000000000000, 0.130981250000000 ] mass: 208.980400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.130815560000000, 0.250000000000000, 0.012887420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.900247950000000, 0.250000000000000, 0.666003440000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.145289880000000, 0.937363740000000, 0.748428510000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.145289880000000, 0.562636260000000, 0.748428510000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.645289880000000, 0.937363740000000, 0.751571490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.645289880000000, 0.562636260000000, 0.751571490000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.400247950000000, 0.250000000000000, 0.833996560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.630815560000000, 0.250000000000000, 0.487112580000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.369184440000000, 0.750000000000000, 0.512887420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.599752050000000, 0.750000000000000, 0.166003440000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.854710120000000, 0.437363740000000, 0.251571490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.854710120000000, 0.062636260000000, 0.251571490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.354710120000000, 0.062636260000000, 0.248428510000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.354710120000000, 0.437363740000000, 0.248428510000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.869184440000000, 0.750000000000000, 0.987112580000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.099752050000000, 0.750000000000000, 0.333996560000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 8.781287330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.026018860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.440420659999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.687834940000000, 0.375000000000000, 0.453251970000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.687834940000000, 0.875000000000000, 0.453251970000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.687834940000000, 0.375000000000000, 0.953251970000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.687834940000000, 0.875000000000000, 0.953251970000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.187834940000000, 0.375000000000000, 0.296748030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.187834940000000, 0.875000000000000, 0.296748030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.187834940000000, 0.375000000000000, 0.796748030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.187834940000000, 0.875000000000000, 0.796748030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.812165060000000, 0.125000000000000, 0.203251970000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.812165060000000, 0.625000000000000, 0.203251970000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.812165060000000, 0.125000000000000, 0.703251970000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.812165060000000, 0.625000000000000, 0.703251970000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.312165060000000, 0.125000000000000, 0.046748030000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.312165060000000, 0.625000000000000, 0.046748030000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.312165060000000, 0.125000000000000, 0.546748030000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.312165060000000, 0.625000000000000, 0.546748030000000 ] mass: 28.085500 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.661313080000000, 0.125000000000000, 0.434509375000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.661313080000000, 0.625000000000000, 0.434509375000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.661313080000000, 0.125000000000000, 0.934509375000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.661313080000000, 0.625000000000000, 0.934509375000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.161313080000000, 0.125000000000000, 0.315490625000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.161313080000000, 0.625000000000000, 0.315490625000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.161313080000000, 0.125000000000000, 0.815490625000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.161313080000000, 0.625000000000000, 0.815490625000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.838686920000000, 0.375000000000000, 0.184509375000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.838686920000000, 0.875000000000000, 0.184509375000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.838686920000000, 0.375000000000000, 0.684509375000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.838686920000000, 0.875000000000000, 0.684509375000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.338686920000000, 0.375000000000000, 0.065490625000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.338686920000000, 0.875000000000000, 0.065490625000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.338686920000000, 0.375000000000000, 0.565490625000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 48 coordinates: [ 0.338686920000000, 0.875000000000000, 0.565490625000000 ] mass: 208.980400 reduced_to: 45 - 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symbol: O # 58 coordinates: [ 0.145289880000000, 0.968681870000000, 0.374214255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.145289880000000, 0.468681870000000, 0.874214255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.145289880000000, 0.968681870000000, 0.874214255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.145289880000000, 0.281318130000000, 0.374214255000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.145289880000000, 0.781318130000000, 0.374214255000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.145289880000000, 0.281318130000000, 0.874214255000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.145289880000000, 0.781318130000000, 0.874214255000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.645289880000000, 0.468681870000000, 0.375785745000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.645289880000000, 0.968681870000000, 0.375785745000000 ] mass: 15.999400 reduced_to: 65 - 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symbol: O # 76 coordinates: [ 0.400247950000000, 0.625000000000000, 0.916998280000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.630815560000000, 0.125000000000000, 0.243556290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.630815560000000, 0.625000000000000, 0.243556290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.630815560000000, 0.125000000000000, 0.743556290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.630815560000000, 0.625000000000000, 0.743556290000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.369184440000000, 0.375000000000000, 0.256443710000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.369184440000000, 0.875000000000000, 0.256443710000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.369184440000000, 0.375000000000000, 0.756443710000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.369184440000000, 0.875000000000000, 0.756443710000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.599752050000000, 0.375000000000000, 0.083001720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.599752050000000, 0.875000000000000, 0.083001720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.599752050000000, 0.375000000000000, 0.583001720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.599752050000000, 0.875000000000000, 0.583001720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.854710120000000, 0.218681870000000, 0.125785745000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.854710120000000, 0.718681870000000, 0.125785745000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.854710120000000, 0.218681870000000, 0.625785745000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.854710120000000, 0.718681870000000, 0.625785745000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.854710120000000, 0.031318130000000, 0.125785745000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.854710120000000, 0.531318130000000, 0.125785745000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.854710120000000, 0.031318130000000, 0.625785745000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.854710120000000, 0.531318130000000, 0.625785745000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.354710120000000, 0.031318130000000, 0.124214255000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.354710120000000, 0.531318130000000, 0.124214255000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.354710120000000, 0.031318130000000, 0.624214255000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.354710120000000, 0.531318130000000, 0.624214255000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.354710120000000, 0.218681870000000, 0.124214255000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.354710120000000, 0.718681870000000, 0.124214255000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.354710120000000, 0.218681870000000, 0.624214255000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.354710120000000, 0.718681870000000, 0.624214255000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.869184440000000, 0.375000000000000, 0.493556290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.869184440000000, 0.875000000000000, 0.493556290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.869184440000000, 0.375000000000000, 0.993556290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.869184440000000, 0.875000000000000, 0.993556290000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.099752050000000, 0.375000000000000, 0.166998280000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.099752050000000, 0.875000000000000, 0.166998280000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.099752050000000, 0.375000000000000, 0.666998280000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.099752050000000, 0.875000000000000, 0.666998280000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.274535400000000, 0.179053460000000, -0.123124520000000 ] - [ 0.076105310000000, 1.071782380000000, -0.059291290000000 ] - [ -0.236584010000000, -0.141637360000000, 1.080312400000000 ]- # 2 (Li) - [ 1.274535400000000, -0.179053460000000, -0.123124520000000 ] - [ -0.076105310000000, 1.071782380000000, 0.059291290000000 ] - [ -0.236584010000000, 0.141637360000000, 1.080312400000000 ]- # 3 (Li) - [ 1.274535400000000, -0.179053460000000, 0.123124520000000 ] - [ -0.076105310000000, 1.071782380000000, -0.059291290000000 ] - [ 0.236584010000000, -0.141637360000000, 1.080312400000000 ]- # 4 (Li) - [ 1.274535400000000, 0.179053460000000, 0.123124520000000 ] - [ 0.076105310000000, 1.071782380000000, 0.059291290000000 ] - [ 0.236584010000000, 0.141637360000000, 1.080312400000000 ]- # 5 (Si) - [ 2.224999830000000, 0.000000000000000, -0.306288400000000 ] - [ 0.000000000000000, 3.566042390000000, 0.000000000000000 ] - [ 0.586058040000000, 0.000000000000000, 3.321592040000000 ]- # 6 (Si) - [ 2.224999830000000, 0.000000000000000, 0.306288400000000 ] - [ 0.000000000000000, 3.566042390000001, 0.000000000000000 ] - [ -0.586058040000000, 0.000000000000000, 3.321592040000000 ]- # 7 (Si) - [ 2.224999830000000, 0.000000000000000, 0.306288400000000 ] - [ 0.000000000000000, 3.566042390000001, 0.000000000000000 ] - [ -0.586058040000000, 0.000000000000000, 3.321592040000000 ]- # 8 (Si) - [ 2.224999830000000, 0.000000000000000, -0.306288400000000 ] - [ 0.000000000000000, 3.566042390000001, 0.000000000000000 ] - [ 0.586058040000000, 0.000000000000000, 3.321592040000000 ]- # 9 (Bi) - [ 4.760763670000000, 0.000000000000000, -0.457515580000000 ] - [ 0.000000000000000, 4.915158010000000, 0.000000000000000 ] - [ 0.015120890000000, 0.000000000000000, 3.528366720000000 ]- # 10 (Bi) - [ 4.760763670000000, 0.000000000000000, 0.457515580000000 ] - [ 0.000000000000000, 4.915158010000000, 0.000000000000000 ] - [ -0.015120890000000, 0.000000000000000, 3.528366720000000 ]- # 11 (Bi) - [ 4.760763670000000, 0.000000000000000, 0.457515580000000 ] - [ 0.000000000000000, 4.915158010000000, 0.000000000000000 ] - [ -0.015120890000000, 0.000000000000000, 3.528366720000000 ]- # 12 (Bi) - [ 4.760763670000000, 0.000000000000000, -0.457515580000000 ] - [ 0.000000000000000, 4.915158010000000, 0.000000000000000 ] - [ 0.015120890000000, 0.000000000000000, 3.528366720000000 ]- # 13 (O) - [ -1.919927030000000, 0.000000000000000, -0.027606190000000 ] - [ 0.000000000000000, -1.358815330000000, 0.000000000000000 ] - [ -0.416245290000000, 0.000000000000000, -2.485260070000000 ]- # 14 (O) - [ -3.965527180000000, 0.000000000000000, 0.618660660000000 ] - [ 0.000000000000000, -1.105180160000000, 0.000000000000000 ] - [ -0.007408240000000, 0.000000000000000, -1.880328580000000 ]- # 15 (O) - [ -1.187422340000000, 0.134732100000000, -0.115990940000000 ] - [ 0.257764800000000, -3.544493640000000, 0.075448410000000 ] - [ 0.008231390000000, -0.152706140000000, -1.782341260000000 ]- # 16 (O) - 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[ -1.919927030000000, 0.000000000000000, 0.027606190000000 ] - [ 0.000000000000000, -1.358815330000000, 0.000000000000000 ] - [ 0.416245290000000, 0.000000000000000, -2.485260070000000 ]- # 22 (O) - [ -3.965527180000000, 0.000000000000000, -0.618660660000000 ] - [ 0.000000000000000, -1.105180160000000, 0.000000000000000 ] - [ 0.007408240000000, 0.000000000000000, -1.880328580000000 ]- # 23 (O) - [ -1.187422340000000, -0.134732100000000, -0.115990940000000 ] - [ -0.257764800000000, -3.544493640000001, -0.075448410000000 ] - [ 0.008231390000000, 0.152706140000000, -1.782341260000000 ]- # 24 (O) - [ -1.187422340000000, 0.134732100000000, -0.115990940000000 ] - [ 0.257764800000000, -3.544493640000001, 0.075448410000000 ] - [ 0.008231390000000, -0.152706140000000, -1.782341260000000 ]- # 25 (O) - [ -1.187422340000000, 0.134732100000000, 0.115990940000000 ] - [ 0.257764800000000, -3.544493640000001, -0.075448410000000 ] - [ -0.008231390000000, 0.152706140000000, -1.782341260000000 ]- # 26 (O) - 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