# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae1db082-e802-4790-a85d-3aa285d7e8d4/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 Al5HO8 / P6_3mc (186) / materials id 626161](https://mdr.nims.go.jp/datasets/f3b80e53-ec6e-4188-beef-01da21f77759) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.594229500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.797114750000000, 4.844744850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.755915119999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.834275800000000, 0.668551610000000, 0.865808100000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.331448390000000, 0.165724200000000, 0.865808100000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.834275800000000, 0.165724200000000, 0.865808100000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.165724200000000, 0.331448390000000, 0.365808100000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.668551610000000, 0.834275800000000, 0.365808100000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.165724200000000, 0.834275800000000, 0.365808100000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.658438600000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.158438600000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546233670000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046233670000000 ] mass: 26.981539 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599687280000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099687280000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485723170000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.985723170000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.485072500000000, 0.970145020000000, 0.501093360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.029854980000000, 0.514927500000000, 0.501093360000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.485072500000000, 0.514927500000000, 0.501093360000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.514927500000000, 0.029854980000000, 0.001093360000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.970145020000000, 0.485072500000000, 0.001093360000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.514927500000000, 0.485072500000000, 0.001093360000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.165863910000000, 0.834136090000000, 0.762429720000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.165863910000000, 0.331727820000000, 0.762429720000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.668272180000000, 0.834136090000000, 0.762429720000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.834136090000000, 0.165863910000000, 0.262429720000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.834136090000000, 0.668272180000000, 0.262429720000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.331727820000000, 0.165863910000000, 0.262429720000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.753993550000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253993550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.178755626668516, 0.103204609423343, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206409218846685, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114208507768175 ] # c*unit_cell: lattice: - [ 5.594229500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.797114750000000, 4.844744850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.755915119999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.834275800000000, 0.668551610000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.331448390000000, 0.165724200000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.834275800000000, 0.165724200000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.165724200000000, 0.331448390000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.668551610000000, 0.834275800000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.165724200000000, 0.834275800000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.658438600000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.158438600000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.546233670000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046233670000000 ] mass: 26.981539 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599687280000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099687280000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485723170000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.985723170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.485072500000000, 0.970145020000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.029854980000000, 0.514927500000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.485072500000000, 0.514927500000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.514927500000000, 0.029854980000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.970145020000000, 0.485072500000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.514927500000000, 0.485072500000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.165863910000000, 0.834136090000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.165863910000000, 0.331727820000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.668272180000000, 0.834136090000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.834136090000000, 0.165863910000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.834136090000000, 0.668272180000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.331727820000000, 0.165863910000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.753993550000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253993550000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.188459000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.594229500000000, 9.689489699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.755915119999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.417137900000000, 0.334275805000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.917137900000000, 0.334275805000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.417137900000000, 0.834275805000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.917137900000000, 0.834275805000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.165724195000000, 0.082862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.665724195000000, 0.082862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.165724195000000, 0.582862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.665724195000000, 0.582862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.417137900000000, 0.082862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.917137900000000, 0.082862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.417137900000000, 0.582862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.917137900000000, 0.582862100000000, 0.865808100000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.082862100000000, 0.165724195000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.582862100000000, 0.165724195000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.082862100000000, 0.665724195000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.582862100000000, 0.665724195000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.334275805000000, 0.417137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.834275805000000, 0.417137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.334275805000000, 0.917137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.834275805000000, 0.917137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.082862100000000, 0.417137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.582862100000000, 0.417137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.082862100000000, 0.917137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.582862100000000, 0.917137900000000, 0.365808100000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.658438600000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.658438600000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.658438600000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.658438600000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.158438600000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.158438600000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.158438600000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.158438600000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.546233670000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.546233670000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.546233670000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.546233670000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.046233670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.046233670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.046233670000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.046233670000000 ] mass: 26.981539 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599687280000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.599687280000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.599687280000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.599687280000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099687280000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.099687280000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.099687280000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.099687280000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485723170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.485723170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.485723170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.485723170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.985723170000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.985723170000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.985723170000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.985723170000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.242536250000000, 0.485072510000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.742536250000000, 0.485072510000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.242536250000000, 0.985072510000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.742536250000000, 0.985072510000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.014927490000000, 0.257463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.514927490000000, 0.257463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.014927490000000, 0.757463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.514927490000000, 0.757463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.242536250000000, 0.257463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.742536250000000, 0.257463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.242536250000000, 0.757463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.742536250000000, 0.757463750000000, 0.501093360000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.257463750000000, 0.014927490000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.757463750000000, 0.014927490000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.257463750000000, 0.514927490000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.757463750000000, 0.514927490000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.485072510000000, 0.242536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.985072510000000, 0.242536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.485072510000000, 0.742536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.985072510000000, 0.742536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.257463750000000, 0.242536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.757463750000000, 0.242536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.257463750000000, 0.742536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.757463750000000, 0.742536250000000, 0.001093360000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.082931955000000, 0.417068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.582931955000000, 0.417068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.082931955000000, 0.917068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.582931955000000, 0.917068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.082931955000000, 0.165863910000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.582931955000000, 0.165863910000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.082931955000000, 0.665863910000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.582931955000000, 0.665863910000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.334136090000000, 0.417068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.834136090000000, 0.417068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.334136090000000, 0.917068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.834136090000000, 0.917068045000000, 0.762429720000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.417068045000000, 0.082931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.917068045000000, 0.082931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.417068045000000, 0.582931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.917068045000000, 0.582931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.417068045000000, 0.334136090000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.917068045000000, 0.334136090000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.417068045000000, 0.834136090000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.917068045000000, 0.834136090000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.165863910000000, 0.082931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.665863910000000, 0.082931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.165863910000000, 0.582931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.665863910000000, 0.582931955000000, 0.262429720000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.753993550000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.753993550000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.753993550000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.753993550000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.253993550000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.253993550000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.253993550000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.253993550000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.930100240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.997463540000000, -0.066383470000000 ] - [ -0.000000000000000, -0.093999070000000, 2.602245720000000 ]- # 2 (Al) - [ 2.980622715000000, 0.029169164471533, 0.057489771273708 ] - [ 0.029169164611219, 2.946941065000000, 0.033191735000000 ] - [ 0.081405582747030, 0.046999535000000, 2.602245720000000 ]- # 3 (Al) - [ 2.980622715000000, -0.029169164471533, -0.057489771273708 ] - [ -0.029169164611219, 2.946941065000000, 0.033191735000000 ] - [ -0.081405582747030, 0.046999535000000, 2.602245720000000 ]- # 4 (Al) - [ 2.930100240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.997463540000000, 0.066383470000000 ] - [ 0.000000000000000, 0.093999070000000, 2.602245720000000 ]- # 5 (Al) - [ 2.980622715000000, 0.029169164471533, -0.057489771273708 ] - [ 0.029169164611219, 2.946941065000000, -0.033191735000000 ] - [ -0.081405582747030, -0.046999535000000, 2.602245720000000 ]- # 6 (Al) - [ 2.980622715000000, -0.029169164471533, 0.057489771273708 ] - [ -0.029169164611219, 2.946941065000000, -0.033191735000000 ] - [ 0.081405582747030, -0.046999535000000, 2.602245720000000 ]- # 7 (Al) - [ 2.945522680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.945522680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.171765360000000 ]- # 8 (Al) - [ 2.945522679999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.945522680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.171765360000000 ]- # 9 (Al) - [ 2.853928660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.853928660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136637560000000 ]- # 10 (Al) - [ 2.853928659999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.853928660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136637560000000 ]- # 11 (H) - [ 0.590897700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.590897710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115456630000000 ]- # 12 (H) - [ 0.590897707500000, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, 0.590897702500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115456630000000 ]- # 13 (O) - [ -1.579764600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.579764590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.935577700000000 ]- # 14 (O) - [ -1.579764592500000, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, -1.579764597500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.935577700000000 ]- # 15 (O) - [ -1.776987370000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.119038730000000, -0.047064950000000 ] - [ -0.000000000000000, -0.024090610000000, -1.914639730000000 ]- # 16 (O) - 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