# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31cf8b62-b18c-4f10-af6e-41f4679ec363/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 Al3NO3 / Pnma (62) / materials id 675601](https://mdr.nims.go.jp/datasets/c8fad9d2-68f1-44b6-92a8-22b47a4c4c10) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.676925950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.625042320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.013900850000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.993122190000000, 0.750000000000000, 0.617595630000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.506877810000000, 0.250000000000000, 0.117595630000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.249972240000000, 0.750000000000000, 0.243180730000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.006877810000000, 0.250000000000000, 0.382404370000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.749972240000000, 0.750000000000000, 0.256819270000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.750027760000000, 0.250000000000000, 0.756819270000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.493122190000000, 0.750000000000000, 0.882404370000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.250027760000000, 0.250000000000000, 0.743180730000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: N # 13 coordinates: [ 0.226817660000000, 0.750000000000000, 0.008416870000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.726817660000000, 0.750000000000000, 0.491583130000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.273182340000000, 0.250000000000000, 0.508416870000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.773182340000000, 0.250000000000000, 0.991583130000000 ] mass: 14.006700 - symbol: O # 17 coordinates: [ 0.998175040000000, 0.513352620000000, 0.246048170000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.759658970000000, 0.750000000000000, 0.012613800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.740341030000000, 0.250000000000000, 0.512613800000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.498175040000000, 0.513352620000000, 0.253951830000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.501824960000000, 0.486647380000000, 0.746048170000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.501824960000000, 0.013352620000000, 0.746048170000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.259658970000000, 0.750000000000000, 0.487386200000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.240341030000000, 0.250000000000000, 0.987386200000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.001824960000000, 0.013352620000000, 0.753951830000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.001824960000000, 0.486647380000000, 0.753951830000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.998175040000000, 0.986647380000000, 0.246048170000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.498175040000000, 0.986647380000000, 0.253951830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176151672367683, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Al # 7 coordinates: [ 0.750027760000000, 0.250000000000000, 0.756819270000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.493122190000000, 0.750000000000000, 0.882404370000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.250027760000000, 0.250000000000000, 0.743180730000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.226817660000000, 0.750000000000000, 0.008416870000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.726817660000000, 0.750000000000000, 0.491583130000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.273182340000000, 0.250000000000000, 0.508416870000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.773182340000000, 0.250000000000000, 0.991583130000000 ] mass: 14.006700 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.998175040000000, 0.513352620000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.759658970000000, 0.750000000000000, 0.012613800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.740341030000000, 0.250000000000000, 0.512613800000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.498175040000000, 0.513352620000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.501824960000000, 0.486647380000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.501824960000000, 0.013352620000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.259658970000000, 0.750000000000000, 0.487386200000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.240341030000000, 0.250000000000000, 0.987386200000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.001824960000000, 0.013352620000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.001824960000000, 0.486647380000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.998175040000000, 0.986647380000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.498175040000000, 0.986647380000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.353851900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.250084640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.013900850000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.496561095000000, 0.375000000000000, 0.617595630000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.996561095000000, 0.375000000000000, 0.617595630000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.496561095000000, 0.875000000000000, 0.617595630000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.996561095000000, 0.875000000000000, 0.617595630000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.253438905000000, 0.125000000000000, 0.117595630000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.753438905000000, 0.125000000000000, 0.117595630000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.253438905000000, 0.625000000000000, 0.117595630000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.753438905000000, 0.625000000000000, 0.117595630000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.124986120000000, 0.375000000000000, 0.243180730000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.624986120000000, 0.375000000000000, 0.243180730000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.124986120000000, 0.875000000000000, 0.243180730000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.624986120000000, 0.875000000000000, 0.243180730000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.003438905000000, 0.125000000000000, 0.382404370000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.503438905000000, 0.125000000000000, 0.382404370000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.003438905000000, 0.625000000000000, 0.382404370000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.503438905000000, 0.625000000000000, 0.382404370000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.374986120000000, 0.375000000000000, 0.256819270000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.874986120000000, 0.375000000000000, 0.256819270000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.374986120000000, 0.875000000000000, 0.256819270000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.874986120000000, 0.875000000000000, 0.256819270000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.375013880000000, 0.125000000000000, 0.756819270000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.875013880000000, 0.125000000000000, 0.756819270000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.375013880000000, 0.625000000000000, 0.756819270000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.875013880000000, 0.625000000000000, 0.756819270000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.246561095000000, 0.375000000000000, 0.882404370000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.746561095000000, 0.375000000000000, 0.882404370000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.246561095000000, 0.875000000000000, 0.882404370000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.746561095000000, 0.875000000000000, 0.882404370000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.125013880000000, 0.125000000000000, 0.743180730000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.625013880000000, 0.125000000000000, 0.743180730000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.125013880000000, 0.625000000000000, 0.743180730000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.625013880000000, 0.625000000000000, 0.743180730000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.113408830000000, 0.375000000000000, 0.008416870000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.613408830000000, 0.375000000000000, 0.008416870000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.113408830000000, 0.875000000000000, 0.008416870000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.613408830000000, 0.875000000000000, 0.008416870000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.363408830000000, 0.375000000000000, 0.491583130000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.863408830000000, 0.375000000000000, 0.491583130000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.363408830000000, 0.875000000000000, 0.491583130000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.863408830000000, 0.875000000000000, 0.491583130000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.136591170000000, 0.125000000000000, 0.508416870000000 ] mass: 14.006700 reduced_to: 57 - 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symbol: O # 67 coordinates: [ 0.499087520000000, 0.756676310000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.999087520000000, 0.756676310000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.379829485000000, 0.375000000000000, 0.012613800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.879829485000000, 0.375000000000000, 0.012613800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.379829485000000, 0.875000000000000, 0.012613800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.879829485000000, 0.875000000000000, 0.012613800000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.370170515000000, 0.125000000000000, 0.512613800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.870170515000000, 0.125000000000000, 0.512613800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.370170515000000, 0.625000000000000, 0.512613800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.870170515000000, 0.625000000000000, 0.512613800000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.249087520000000, 0.256676310000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.749087520000000, 0.256676310000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.249087520000000, 0.756676310000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.749087520000000, 0.756676310000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250912480000000, 0.243323690000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750912480000000, 0.243323690000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.250912480000000, 0.743323690000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.750912480000000, 0.743323690000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.250912480000000, 0.006676310000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.750912480000000, 0.006676310000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.250912480000000, 0.506676310000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.750912480000000, 0.506676310000000, 0.746048170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.129829485000000, 0.375000000000000, 0.487386200000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.629829485000000, 0.375000000000000, 0.487386200000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.129829485000000, 0.875000000000000, 0.487386200000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.629829485000000, 0.875000000000000, 0.487386200000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.120170515000000, 0.125000000000000, 0.987386200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.620170515000000, 0.125000000000000, 0.987386200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.120170515000000, 0.625000000000000, 0.987386200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.620170515000000, 0.625000000000000, 0.987386200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.000912480000000, 0.006676310000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500912480000000, 0.006676310000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000912480000000, 0.506676310000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500912480000000, 0.506676310000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000912480000000, 0.243323690000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.500912480000000, 0.243323690000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.000912480000000, 0.743323690000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.500912480000000, 0.743323690000000, 0.753951830000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.499087520000000, 0.493323690000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.999087520000000, 0.493323690000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.499087520000000, 0.993323690000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.999087520000000, 0.993323690000000, 0.246048170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.249087520000000, 0.493323690000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.749087520000000, 0.493323690000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.249087520000000, 0.993323690000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.749087520000000, 0.993323690000000, 0.253951830000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.830304500000000, 0.000000000000000, 0.014425850000000 ] - [ 0.000000000000000, 2.917821470000000, 0.000000000000000 ] - [ 0.096538130000000, 0.000000000000000, 2.859043240000000 ]- # 2 (Al) - [ 2.830304500000000, 0.000000000000000, -0.014425850000000 ] - [ 0.000000000000000, 2.917821470000000, 0.000000000000000 ] - [ -0.096538130000000, 0.000000000000000, 2.859043240000000 ]- # 3 (Al) - [ 2.994328010000000, 0.000000000000000, 0.118132900000000 ] - [ 0.000000000000000, 2.709478840000000, 0.000000000000000 ] - [ 0.168353300000000, 0.000000000000000, 2.948834690000000 ]- # 4 (Al) - [ 2.830304500000000, 0.000000000000000, 0.014425850000000 ] - [ 0.000000000000000, 2.917821470000000, 0.000000000000000 ] - [ 0.096538130000000, 0.000000000000000, 2.859043240000000 ]- # 5 (Al) - [ 2.779093100000000, 0.142645920000000, 0.000710780000000 ] - 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