# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de386ae5-fa51-48e2-aa10-f8ca8ce1b519/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 KAlF4 / P2_1/m (11) / materials id 561424](https://mdr.nims.go.jp/datasets/27f89a44-4517-4366-ba3a-79255e9c63eb) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.470525290000000, 0.000000000000000, 0.018918030000000 ] # a - [ 0.000000000000000, 7.287411910000000, 0.000000000000000 ] # b - [ -2.137129250000000, 0.000000000000000, 7.088716800000000 ] # c points: - symbol: K # 1 coordinates: [ 0.458521050000000, 0.750000000000000, 0.863909850000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.449276590000000, 0.750000000000000, 0.362661060000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.541478950000000, 0.250000000000000, 0.136090150000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.550723410000000, 0.250000000000000, 0.637338940000000 ] mass: 39.098300 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: F # 9 coordinates: [ 0.953503420000000, 0.750000000000000, 0.502412520000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.281614200000000, 0.962468330000000, 0.067037800000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.282597640000000, 0.534399760000000, 0.573726530000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.997327160000000, 0.485071720000000, 0.749359580000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.050856490000000, 0.250000000000000, 0.026527040000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.281614200000000, 0.537531670000000, 0.067037800000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.718385800000000, 0.037531670000000, 0.932962200000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.949143510000000, 0.750000000000000, 0.973472960000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.717402360000000, 0.465600240000000, 0.426273470000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.717402360000000, 0.034399760000000, 0.426273470000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.002672840000000, 0.985071720000000, 0.250640420000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.002672840000000, 0.514928280000000, 0.250640420000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.997327160000000, 0.014928280000000, 0.749359580000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.282597640000000, 0.965600240000000, 0.573726530000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.718385800000000, 0.462468330000000, 0.932962200000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.046496580000000, 0.250000000000000, 0.497587480000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.154410851938731, 0.000000000000000, 0.046552282663582 ] # a* - [ 0.000000000000000, 0.137222928023016, 0.000000000000000 ] # b* - [ -0.000412084332287, 0.000000000000000, 0.140945018782525 ] # c*unit_cell: lattice: - [ 6.470525290000000, 0.000000000000000, 0.018918030000000 ] # a - [ 0.000000000000000, 7.287411910000000, 0.000000000000000 ] # b - [ -2.137129250000000, 0.000000000000000, 7.088716800000000 ] # c points: - symbol: K # 1 coordinates: [ 0.458521050000000, 0.750000000000000, 0.863909850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.449276590000000, 0.750000000000000, 0.362661060000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.541478950000000, 0.250000000000000, 0.136090150000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.550723410000000, 0.250000000000000, 0.637338940000000 ] mass: 39.098300 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.953503420000000, 0.750000000000000, 0.502412520000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.281614200000000, 0.962468330000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.282597640000000, 0.534399760000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.997327160000000, 0.485071720000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.050856490000000, 0.250000000000000, 0.026527040000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.281614200000000, 0.537531670000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.718385800000000, 0.037531670000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.949143510000000, 0.750000000000000, 0.973472960000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.717402360000000, 0.465600240000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.717402360000000, 0.034399760000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.002672840000000, 0.985071720000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.002672840000000, 0.514928280000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.997327160000000, 0.014928280000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.282597640000000, 0.965600240000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.718385800000000, 0.462468330000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.046496580000000, 0.250000000000000, 0.497587480000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 12.941050580000001, 0.000000000000000, 0.037836060000000 ] # a - [ 0.000000000000000, 14.574823820000001, 0.000000000000000 ] # b - [ -2.137129250000000, 0.000000000000000, 7.088716800000000 ] # c points: - symbol: K # 1 coordinates: [ 0.229260525000000, 0.375000000000000, 0.863909850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.729260525000000, 0.375000000000000, 0.863909850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.229260525000000, 0.875000000000000, 0.863909850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.729260525000000, 0.875000000000000, 0.863909850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.224638295000000, 0.375000000000000, 0.362661060000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.724638295000000, 0.375000000000000, 0.362661060000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.224638295000000, 0.875000000000000, 0.362661060000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.724638295000000, 0.875000000000000, 0.362661060000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.270739475000000, 0.125000000000000, 0.136090150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.770739475000000, 0.125000000000000, 0.136090150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.270739475000000, 0.625000000000000, 0.136090150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.770739475000000, 0.625000000000000, 0.136090150000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.275361705000000, 0.125000000000000, 0.637338940000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.775361705000000, 0.125000000000000, 0.637338940000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.275361705000000, 0.625000000000000, 0.637338940000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.775361705000000, 0.625000000000000, 0.637338940000000 ] mass: 39.098300 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: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.476751710000000, 0.375000000000000, 0.502412520000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.976751710000000, 0.375000000000000, 0.502412520000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.476751710000000, 0.875000000000000, 0.502412520000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.976751710000000, 0.875000000000000, 0.502412520000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.140807100000000, 0.481234165000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.640807100000000, 0.481234165000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.140807100000000, 0.981234165000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.640807100000000, 0.981234165000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.141298820000000, 0.267199880000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.641298820000000, 0.267199880000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.141298820000000, 0.767199880000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.641298820000000, 0.767199880000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.498663580000000, 0.242535860000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.998663580000000, 0.242535860000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.498663580000000, 0.742535860000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.998663580000000, 0.742535860000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.025428245000000, 0.125000000000000, 0.026527040000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.525428245000000, 0.125000000000000, 0.026527040000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.025428245000000, 0.625000000000000, 0.026527040000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.525428245000000, 0.625000000000000, 0.026527040000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.140807100000000, 0.268765835000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.640807100000000, 0.268765835000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.140807100000000, 0.768765835000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.640807100000000, 0.768765835000000, 0.067037800000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.359192900000000, 0.018765835000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.859192900000000, 0.018765835000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.359192900000000, 0.518765835000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.859192900000000, 0.518765835000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.474571755000000, 0.375000000000000, 0.973472960000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.974571755000000, 0.375000000000000, 0.973472960000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.474571755000000, 0.875000000000000, 0.973472960000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.974571755000000, 0.875000000000000, 0.973472960000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.358701180000000, 0.232800120000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.858701180000000, 0.232800120000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.358701180000000, 0.732800120000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.858701180000000, 0.732800120000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.358701180000000, 0.017199880000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.858701180000000, 0.017199880000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.358701180000000, 0.517199880000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.858701180000000, 0.517199880000000, 0.426273470000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.001336420000000, 0.492535860000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.501336420000000, 0.492535860000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.001336420000000, 0.992535860000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.501336420000000, 0.992535860000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.001336420000000, 0.257464140000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.501336420000000, 0.257464140000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.001336420000000, 0.757464140000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.501336420000000, 0.757464140000000, 0.250640420000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.498663580000000, 0.007464140000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.998663580000000, 0.007464140000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.498663580000000, 0.507464140000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.998663580000000, 0.507464140000000, 0.749359580000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.141298820000000, 0.482800120000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.641298820000000, 0.482800120000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.141298820000000, 0.982800120000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.641298820000000, 0.982800120000000, 0.573726530000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.359192900000000, 0.231234165000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.859192900000000, 0.231234165000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.359192900000000, 0.731234165000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.859192900000000, 0.731234165000000, 0.932962200000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.023248290000000, 0.125000000000000, 0.497587480000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.523248290000000, 0.125000000000000, 0.497587480000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.023248290000000, 0.625000000000000, 0.497587480000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.523248290000000, 0.625000000000000, 0.497587480000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.198107460000000, 0.000000000000000, 0.027197590000000 ] - [ 0.000000000000000, 1.221612270000000, 0.000000000000000 ] - [ 0.027817790000000, 0.000000000000000, 1.112312300000000 ]- # 2 (K) - [ 1.194641570000000, 0.000000000000000, 0.026689680000000 ] - [ 0.000000000000000, 1.216138300000000, 0.000000000000000 ] - [ 0.026138200000000, 0.000000000000000, 1.119152330000000 ]- # 3 (K) - [ 1.198107460000000, 0.000000000000000, 0.027197590000000 ] - [ 0.000000000000000, 1.221612270000000, 0.000000000000000 ] - [ 0.027817790000000, 0.000000000000000, 1.112312300000000 ]- # 4 (K) - [ 1.194641570000000, 0.000000000000000, 0.026689680000000 ] - [ 0.000000000000000, 1.216138300000000, 0.000000000000000 ] - [ 0.026138200000000, 0.000000000000000, 1.119152330000000 ]- # 5 (Al) - [ 2.663190230000000, 0.047553260000000, -0.082980380000000 ] - [ 0.014689650000000, 2.959053360000000, -0.015812250000000 ] - [ -0.081989180000000, 0.051430350000000, 2.941970870000000 ]- # 6 (Al) - [ 2.663190230000000, -0.047553260000000, -0.082980380000000 ] - [ -0.014689650000000, 2.959053360000000, 0.015812250000000 ] - [ -0.081989180000000, -0.051430350000000, 2.941970870000000 ]- # 7 (Al) - [ 2.675063780000000, -0.074238420000000, -0.095726540000000 ] - [ -0.013058210000000, 2.958925490000000, -0.025128060000000 ] - [ -0.096850160000000, 0.014273740000000, 2.935924850000000 ]- # 8 (Al) - [ 2.675063780000000, 0.074238420000000, -0.095726540000000 ] - [ 0.013058210000000, 2.958925490000000, 0.025128060000000 ] - [ -0.096850160000000, -0.014273740000000, 2.935924850000000 ]- # 9 (F) - 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