# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8458b1e9-9a69-4e72-9162-59d1d82555f4/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 KAlSiO4 / P6_3 (173) / materials id 8355](https://mdr.nims.go.jp/datasets/fdfbc12a-575c-46de-b282-5a9ed4ebcb0a) ## 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_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.173950150000000, 0.000000030000000, 0.000000000000000 ] # a - [ -2.586975100000000, 4.480772250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.813319849999999 ] # c points: - symbol: O # 1 coordinates: [ 0.376339550000000, 0.390848940000000, 0.510146460000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.390848940000000, 0.014509390000000, 0.010146460000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.985490610000000, 0.376339550000000, 0.010146460000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.014509390000000, 0.623660450000000, 0.510146460000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.609151060000000, 0.985490610000000, 0.510146460000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.623660450000000, 0.609151060000000, 0.010146460000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.752881020000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.252881020000000 ] mass: 15.999400 - symbol: Al # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.450544250000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.950544250000000 ] mass: 26.981539 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568268400000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068268400000000 ] mass: 28.085500 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.757266950000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257266950000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.193275924131655, 0.111587908347290, 0.000000000000000 ] # a* - [ -0.000000001294035, 0.223175814537854, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113464621393492 ] # c*unit_cell: lattice: - [ 5.173950150000000, 0.000000030000000, 0.000000000000000 ] # a - [ -2.586975100000000, 4.480772250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.813319849999999 ] # c points: - symbol: O # 1 coordinates: [ 0.376339550000000, 0.390848940000000, 0.510146460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.390848940000000, 0.014509390000000, 0.010146460000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.985490610000000, 0.376339550000000, 0.010146460000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.014509390000000, 0.623660450000000, 0.510146460000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.609151060000000, 0.985490610000000, 0.510146460000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.623660450000000, 0.609151060000000, 0.010146460000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.752881020000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.252881020000000 ] mass: 15.999400 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.450544250000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.950544250000000 ] mass: 26.981539 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568268400000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068268400000000 ] mass: 28.085500 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.757266950000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257266950000000 ] mass: 39.098300 reduced_to: 14supercell: lattice: - [ 10.347900299999999, 0.000000060000000, 0.000000000000000 ] # a - [ -5.173950200000000, 8.961544500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.626639699999998 ] # c points: - symbol: O # 1 coordinates: [ 0.188169775000000, 0.195424470000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.688169775000000, 0.195424470000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.188169775000000, 0.695424470000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.688169775000000, 0.695424470000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.188169775000000, 0.195424470000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.688169775000000, 0.195424470000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.188169775000000, 0.695424470000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.688169775000000, 0.695424470000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.195424470000000, 0.007254695000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.695424470000000, 0.007254695000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.195424470000000, 0.507254695000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.695424470000000, 0.507254695000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.195424470000000, 0.007254695000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.695424470000000, 0.007254695000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.195424470000000, 0.507254695000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.695424470000000, 0.507254695000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.492745305000000, 0.188169775000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.992745305000000, 0.188169775000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.492745305000000, 0.688169775000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.992745305000000, 0.688169775000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.492745305000000, 0.188169775000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.992745305000000, 0.188169775000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.492745305000000, 0.688169775000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.992745305000000, 0.688169775000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.007254695000000, 0.311830225000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.507254695000000, 0.311830225000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.007254695000000, 0.811830225000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.507254695000000, 0.811830225000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.007254695000000, 0.311830225000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.507254695000000, 0.311830225000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.007254695000000, 0.811830225000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.507254695000000, 0.811830225000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.304575530000000, 0.492745305000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.804575530000000, 0.492745305000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.304575530000000, 0.992745305000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.804575530000000, 0.992745305000000, 0.255073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.304575530000000, 0.492745305000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.804575530000000, 0.492745305000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.304575530000000, 0.992745305000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.804575530000000, 0.992745305000000, 0.755073230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.311830225000000, 0.304575530000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.811830225000000, 0.304575530000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.311830225000000, 0.804575530000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.811830225000000, 0.804575530000000, 0.005073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.311830225000000, 0.304575530000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.811830225000000, 0.304575530000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.311830225000000, 0.804575530000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.811830225000000, 0.804575530000000, 0.505073230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.376440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.376440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.376440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.376440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.876440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.876440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.876440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.876440510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.126440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.126440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.126440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.126440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.626440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.626440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.626440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.626440510000000 ] mass: 15.999400 reduced_to: 57 - symbol: Al # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.225272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.225272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.225272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.225272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.725272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.725272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.725272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.725272125000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.475272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.475272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.475272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.475272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.975272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.975272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.975272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.975272125000000 ] mass: 26.981539 reduced_to: 73 - symbol: Si # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.284134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.284134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.284134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.284134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.784134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.784134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.784134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.784134200000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.034134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.034134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.034134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.034134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.534134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.534134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.534134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.534134200000000 ] mass: 28.085500 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.378633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.378633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.378633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.878633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.878633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.878633475000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.128633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.128633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.628633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.628633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628633475000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.628633475000000 ] mass: 39.098300 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.043083860000000, 0.499873210000000, 0.351064740000000 ] - [ 0.506802110000000, -1.698524940000000, -0.246266160000000 ] - [ 0.411487750000000, -0.275658630000000, -1.359238290000000 ]- # 2 (O) - [ -1.348761469761607, -0.105934890554654, -0.037740380451943 ] - [ -0.099005991619602, -2.392847330238393, -0.427164063357255 ] - [ -0.032983501580357, -0.494188159674530, -1.359238290000000 ]- # 3 (O) - [ -2.220567870240667, -0.404331668377275, 0.388805120451943 ] - [ -0.397402769435414, -1.521040929759332, 0.180897903357255 ] - [ 0.444471251580357, 0.218529529674530, -1.359238290000000 ]- # 4 (O) - [ -2.220567870240667, -0.404331668377275, -0.388805120451943 ] - [ -0.397402769435414, -1.521040929759332, -0.180897903357255 ] - [ -0.444471251580357, -0.218529529674530, -1.359238290000000 ]- # 5 (O) - [ -1.348761469761607, -0.105934890554654, 0.037740380451943 ] - [ -0.099005991619602, -2.392847330238393, 0.427164063357255 ] - [ 0.032983501580357, 0.494188159674530, -1.359238290000000 ]- # 6 (O) - [ -2.043083860000000, 0.499873210000000, -0.351064740000000 ] - [ 0.506802110000000, -1.698524940000000, 0.246266160000000 ] - [ -0.411487750000000, 0.275658630000000, -1.359238290000000 ]- # 7 (O) - [ -1.225024860000000, -0.002028890000000, 0.000000000000000 ] - [ 0.002028880000000, -1.225024860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.853462540000000 ]- # 8 (O) - [ -1.225024864331897, -0.002028882498473, 0.000000000000000 ] - [ 0.002028887501527, -1.225024855668103, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.853462540000000 ]- # 9 (Al) - [ 2.647411180000000, 0.190091710000000, 0.000000000000000 ] - [ -0.190091710000000, 2.647411180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.658479030000000 ]- # 10 (Al) - [ 2.647411180165810, 0.190091709856943, 0.000000000000000 ] - [ -0.190091710143057, 2.647411179834191, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.658479030000000 ]- # 11 (Si) - [ 3.016803920000000, -0.169437930000000, 0.000000000000000 ] - [ 0.169437920000000, 3.016803920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026449030000000 ]- # 12 (Si) - [ 3.016803915522079, -0.169437922372486, 0.000000000000000 ] - [ 0.169437927627514, 3.016803924477922, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.026449030000000 ]- # 13 (K) - [ 1.173222960000000, -0.008231540000000, 0.000000000000000 ] - [ 0.008231540000000, 1.173222960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.246249350000000 ]- # 14 (K) - [ 1.173222959992820, -0.008231539993805, 0.000000000000000 ] - [ 0.008231540006195, 1.173222960007180, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.246249350000000 ]dielectric_constant: - [ 2.475221610000000, -0.000000250000000, 0.000000000000000 ] - [ 0.000000250000000, 2.475221610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.461390720000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000579828, 0.0000000000000000 ] forces: - 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