# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6e569bc-263e-4e66-a510-8cb39489dfa5/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 LiAlO2 / P4_12_12 (92) / materials id 3427](https://mdr.nims.go.jp/datasets/a57a10cf-e6fa-46a4-ab16-a29373769fbb) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.167423370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.167423370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.258827030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.686473440000000, 0.313526560000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.186473440000000, 0.186473440000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.313526560000000, 0.686473440000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.813526560000000, 0.813526560000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.292765940000000, 0.334576120000000, 0.229341470000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.165423880000000, 0.792765940000000, 0.479341470000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.792765940000000, 0.165423880000000, 0.520658530000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.834576120000000, 0.207234060000000, 0.979341470000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.207234060000000, 0.834576120000000, 0.020658530000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.665423880000000, 0.707234060000000, 0.270658530000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.334576120000000, 0.292765940000000, 0.770658530000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.707234060000000, 0.665423880000000, 0.729341470000000 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.824417370000000, 0.824417370000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.675582630000000, 0.324417370000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.324417370000000, 0.675582630000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.175582630000000, 0.175582630000000, 0.000000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.193520044400775, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193520044400775, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159774346727713 ] # c*unit_cell: lattice: - [ 5.167423370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.167423370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.258827030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.686473440000000, 0.313526560000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.186473440000000, 0.186473440000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.313526560000000, 0.686473440000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.813526560000000, 0.813526560000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.292765940000000, 0.334576120000000, 0.229341470000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.165423880000000, 0.792765940000000, 0.479341470000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.792765940000000, 0.165423880000000, 0.520658530000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.834576120000000, 0.207234060000000, 0.979341470000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.207234060000000, 0.834576120000000, 0.020658530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.665423880000000, 0.707234060000000, 0.270658530000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.334576120000000, 0.292765940000000, 0.770658530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.707234060000000, 0.665423880000000, 0.729341470000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.824417370000000, 0.824417370000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.675582630000000, 0.324417370000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.324417370000000, 0.675582630000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.175582630000000, 0.175582630000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 16supercell: lattice: - [ 10.334846740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.334846740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.517654060000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.343236720000000, 0.156763280000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.843236720000000, 0.156763280000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.343236720000000, 0.656763280000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.843236720000000, 0.656763280000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.343236720000000, 0.156763280000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.843236720000000, 0.156763280000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.343236720000000, 0.656763280000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.843236720000000, 0.656763280000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.093236720000000, 0.093236720000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.593236720000000, 0.093236720000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.093236720000000, 0.593236720000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.593236720000000, 0.593236720000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.093236720000000, 0.093236720000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.593236720000000, 0.093236720000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.093236720000000, 0.593236720000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.593236720000000, 0.593236720000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.156763280000000, 0.343236720000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.656763280000000, 0.343236720000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.156763280000000, 0.843236720000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.656763280000000, 0.843236720000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.156763280000000, 0.343236720000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.656763280000000, 0.343236720000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.156763280000000, 0.843236720000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.656763280000000, 0.843236720000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.406763280000000, 0.406763280000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.906763280000000, 0.406763280000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.406763280000000, 0.906763280000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.906763280000000, 0.906763280000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.406763280000000, 0.406763280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.906763280000000, 0.406763280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.406763280000000, 0.906763280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.906763280000000, 0.906763280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.146382970000000, 0.167288060000000, 0.114670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.646382970000000, 0.167288060000000, 0.114670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.146382970000000, 0.667288060000000, 0.114670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.646382970000000, 0.667288060000000, 0.114670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.146382970000000, 0.167288060000000, 0.614670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.646382970000000, 0.167288060000000, 0.614670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.146382970000000, 0.667288060000000, 0.614670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.646382970000000, 0.667288060000000, 0.614670735000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.082711940000000, 0.396382970000000, 0.239670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.582711940000000, 0.396382970000000, 0.239670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.082711940000000, 0.896382970000000, 0.239670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.582711940000000, 0.896382970000000, 0.239670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.082711940000000, 0.396382970000000, 0.739670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.582711940000000, 0.396382970000000, 0.739670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.082711940000000, 0.896382970000000, 0.739670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.582711940000000, 0.896382970000000, 0.739670735000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.396382970000000, 0.082711940000000, 0.260329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.896382970000000, 0.082711940000000, 0.260329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.396382970000000, 0.582711940000000, 0.260329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.896382970000000, 0.582711940000000, 0.260329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.396382970000000, 0.082711940000000, 0.760329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.896382970000000, 0.082711940000000, 0.760329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.396382970000000, 0.582711940000000, 0.760329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.896382970000000, 0.582711940000000, 0.760329265000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.417288060000000, 0.103617030000000, 0.489670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.917288060000000, 0.103617030000000, 0.489670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.417288060000000, 0.603617030000000, 0.489670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.917288060000000, 0.603617030000000, 0.489670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.417288060000000, 0.103617030000000, 0.989670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.917288060000000, 0.103617030000000, 0.989670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.417288060000000, 0.603617030000000, 0.989670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.917288060000000, 0.603617030000000, 0.989670735000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.103617030000000, 0.417288060000000, 0.010329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.603617030000000, 0.417288060000000, 0.010329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.103617030000000, 0.917288060000000, 0.010329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.603617030000000, 0.917288060000000, 0.010329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.103617030000000, 0.417288060000000, 0.510329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.603617030000000, 0.417288060000000, 0.510329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.103617030000000, 0.917288060000000, 0.510329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.603617030000000, 0.917288060000000, 0.510329265000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.332711940000000, 0.353617030000000, 0.135329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.832711940000000, 0.353617030000000, 0.135329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.332711940000000, 0.853617030000000, 0.135329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.832711940000000, 0.853617030000000, 0.135329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.332711940000000, 0.353617030000000, 0.635329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.832711940000000, 0.353617030000000, 0.635329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.332711940000000, 0.853617030000000, 0.635329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.832711940000000, 0.853617030000000, 0.635329265000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.167288060000000, 0.146382970000000, 0.385329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.667288060000000, 0.146382970000000, 0.385329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.167288060000000, 0.646382970000000, 0.385329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.667288060000000, 0.646382970000000, 0.385329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.167288060000000, 0.146382970000000, 0.885329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.667288060000000, 0.146382970000000, 0.885329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.167288060000000, 0.646382970000000, 0.885329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.667288060000000, 0.646382970000000, 0.885329265000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.353617030000000, 0.332711940000000, 0.364670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.853617030000000, 0.332711940000000, 0.364670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.353617030000000, 0.832711940000000, 0.364670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.853617030000000, 0.832711940000000, 0.364670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.353617030000000, 0.332711940000000, 0.864670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.853617030000000, 0.332711940000000, 0.864670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.353617030000000, 0.832711940000000, 0.864670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.853617030000000, 0.832711940000000, 0.864670735000000 ] mass: 15.999400 reduced_to: 89 - symbol: Al # 97 coordinates: [ 0.412208685000000, 0.412208685000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.912208685000000, 0.412208685000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.412208685000000, 0.912208685000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.912208685000000, 0.912208685000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.412208685000000, 0.412208685000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 102 coordinates: [ 0.912208685000000, 0.412208685000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 103 coordinates: [ 0.412208685000000, 0.912208685000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 104 coordinates: [ 0.912208685000000, 0.912208685000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 105 coordinates: [ 0.337791315000000, 0.162208685000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.837791315000000, 0.162208685000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.337791315000000, 0.662208685000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.837791315000000, 0.662208685000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.337791315000000, 0.162208685000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 110 coordinates: [ 0.837791315000000, 0.162208685000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 111 coordinates: [ 0.337791315000000, 0.662208685000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 112 coordinates: [ 0.837791315000000, 0.662208685000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 113 coordinates: [ 0.162208685000000, 0.337791315000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 114 coordinates: [ 0.662208685000000, 0.337791315000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 115 coordinates: [ 0.162208685000000, 0.837791315000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 116 coordinates: [ 0.662208685000000, 0.837791315000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 117 coordinates: [ 0.162208685000000, 0.337791315000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 118 coordinates: [ 0.662208685000000, 0.337791315000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 119 coordinates: [ 0.162208685000000, 0.837791315000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 120 coordinates: [ 0.662208685000000, 0.837791315000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 121 coordinates: [ 0.087791315000000, 0.087791315000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 122 coordinates: [ 0.587791315000000, 0.087791315000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 123 coordinates: [ 0.087791315000000, 0.587791315000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 124 coordinates: [ 0.587791315000000, 0.587791315000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 125 coordinates: [ 0.087791315000000, 0.087791315000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 126 coordinates: [ 0.587791315000000, 0.087791315000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 127 coordinates: [ 0.087791315000000, 0.587791315000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 121 - symbol: Al # 128 coordinates: [ 0.587791315000000, 0.587791315000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.001065710000000, -0.053072690000000, -0.015999810000000 ] - [ -0.053072690000000, 1.001065710000000, -0.015999810000000 ] - [ 0.010845960000000, 0.010845960000000, 1.022024380000000 ]- # 2 (Li) - [ 1.001065710000000, 0.053072690000000, 0.015999810000000 ] - [ 0.053072690000000, 1.001065710000000, -0.015999810000000 ] - [ -0.010845960000000, 0.010845960000000, 1.022024380000000 ]- # 3 (Li) - [ 1.001065710000000, -0.053072690000000, 0.015999810000000 ] - [ -0.053072690000000, 1.001065710000000, 0.015999810000000 ] - [ -0.010845960000000, -0.010845960000000, 1.022024380000000 ]- # 4 (Li) - [ 1.001065710000000, 0.053072690000000, -0.015999810000000 ] - [ 0.053072690000000, 1.001065710000000, 0.015999810000000 ] - [ 0.010845960000000, -0.010845960000000, 1.022024380000000 ]- # 5 (O) - [ -1.496085570000000, -0.173896880000000, -0.079163780000000 ] - [ -0.153766870000000, -2.025875990000000, -0.229040570000000 ] - [ -0.139866280000000, -0.244410820000000, -1.708092620000000 ]- # 6 (O) - [ -2.025875990000000, 0.153766870000000, 0.229040570000000 ] - [ 0.173896880000000, -1.496085570000000, -0.079163780000000 ] - [ 0.244410820000000, -0.139866280000000, -1.708092620000000 ]- # 7 (O) - [ -1.496085570000000, 0.173896880000000, 0.079163780000000 ] - [ 0.153766870000000, -2.025875990000000, -0.229040570000000 ] - [ 0.139866280000000, -0.244410820000000, -1.708092620000000 ]- # 8 (O) - [ -2.025875990000000, 0.153766870000000, -0.229040570000000 ] - [ 0.173896880000000, -1.496085570000000, 0.079163780000000 ] - [ -0.244410820000000, 0.139866280000000, -1.708092620000000 ]- # 9 (O) - [ -1.496085570000000, 0.173896880000000, -0.079163780000000 ] - [ 0.153766870000000, -2.025875990000000, 0.229040570000000 ] - [ -0.139866280000000, 0.244410820000000, -1.708092620000000 ]- # 10 (O) - [ -2.025875990000000, -0.153766870000000, -0.229040570000000 ] - [ -0.173896880000000, -1.496085570000000, -0.079163780000000 ] - [ -0.244410820000000, -0.139866280000000, -1.708092620000000 ]- # 11 (O) - [ -2.025875990000000, -0.153766870000000, 0.229040570000000 ] - [ -0.173896880000000, -1.496085570000000, 0.079163780000000 ] - [ 0.244410820000000, 0.139866280000000, -1.708092620000000 ]- # 12 (O) - [ -1.496085570000000, -0.173896880000000, 0.079163780000000 ] - [ -0.153766870000000, -2.025875990000000, 0.229040570000000 ] - [ 0.139866280000000, 0.244410820000000, -1.708092620000000 ]- # 13 (Al) - [ 2.520895850000000, 0.086559150000000, 0.064592510000000 ] - [ 0.086559150000000, 2.520895850000000, -0.064592510000000 ] - [ -0.112063950000000, 0.112063960000000, 2.394160850000000 ]- # 14 (Al) - [ 2.520895850000000, -0.086559150000000, 0.064592510000000 ] - [ -0.086559150000000, 2.520895850000000, 0.064592510000000 ] - [ -0.112063960000000, -0.112063950000000, 2.394160850000000 ]- # 15 (Al) - [ 2.520895850000000, -0.086559150000000, -0.064592510000000 ] - [ -0.086559150000000, 2.520895850000000, -0.064592510000000 ] - [ 0.112063960000000, 0.112063950000000, 2.394160850000000 ]- # 16 (Al) - [ 2.520895850000000, 0.086559150000000, -0.064592510000000 ] - [ 0.086559150000000, 2.520895850000000, 0.064592510000000 ] - [ 0.112063950000000, -0.112063960000000, 2.394160850000000 ]dielectric_constant: - [ 2.800931650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.800931650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.733369380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0399281000000000, 0.0137846300000000, 0.0015815000000000 ] - 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