# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/279b7aea-972d-48b8-82d2-5cbc19ec7862/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 AuF3 / P6_122 (178) / materials id 942](https://mdr.nims.go.jp/datasets/bab2b70f-3280-4732-af28-eb9ef3c97fb2) ## 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_122" number: 178 Hall_symbol: "P 61 2 (0 0 -1)"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.139070330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.569535170000000, 4.450565450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.335781619999999 ] # c points: - symbol: F # 1 coordinates: [ 0.534540340000000, 0.316066780000000, 0.996310280000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.683933220000000, 0.218473560000000, 0.329643620000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.781526440000000, 0.465459660000000, 0.662976950000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.218473560000000, 0.534540340000000, 0.162976950000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.316066780000000, 0.534540340000000, 0.337023050000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.465459660000000, 0.683933220000000, 0.496310280000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.161722800000000, 0.833333330000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.838277200000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.161722800000000, 0.161722800000000, 0.666666670000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.838277200000000, 0.838277200000000, 0.166666670000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.161722800000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.838277200000000, 0.333333330000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.683933220000000, 0.465459660000000, 0.837023050000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.218473560000000, 0.683933220000000, 0.003689720000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.465459660000000, 0.781526440000000, 0.670356380000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.534540340000000, 0.218473560000000, 0.170356380000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.781526440000000, 0.316066780000000, 0.503689720000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.316066780000000, 0.781526440000000, 0.829643620000000 ] mass: 18.998403 - symbol: Au # 19 coordinates: [ 0.481097710000000, 0.240548850000000, 0.583333330000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.240548850000000, 0.481097710000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 21 coordinates: [ 0.240548850000000, 0.759451150000000, 0.416666670000000 ] mass: 196.966569 - symbol: Au # 22 coordinates: [ 0.759451150000000, 0.240548850000000, 0.916666670000000 ] mass: 196.966569 - symbol: Au # 23 coordinates: [ 0.759451150000000, 0.518902290000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 24 coordinates: [ 0.518902290000000, 0.759451150000000, 0.083333330000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.194587724196411, 0.112345275356627, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.224690550276033, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061215313920192 ] # c*unit_cell: lattice: - [ 5.139070330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.569535170000000, 4.450565450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.335781619999999 ] # c points: - symbol: F # 1 coordinates: [ 0.534540340000000, 0.316066780000000, 0.996310280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.683933220000000, 0.218473560000000, 0.329643620000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.781526440000000, 0.465459660000000, 0.662976950000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.218473560000000, 0.534540340000000, 0.162976950000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.316066780000000, 0.534540340000000, 0.337023050000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.465459660000000, 0.683933220000000, 0.496310280000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.161722800000000, 0.833333330000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.838277200000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.161722800000000, 0.161722800000000, 0.666666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.838277200000000, 0.838277200000000, 0.166666670000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.161722800000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.838277200000000, 0.333333330000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.683933220000000, 0.465459660000000, 0.837023050000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.218473560000000, 0.683933220000000, 0.003689720000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.465459660000000, 0.781526440000000, 0.670356380000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.534540340000000, 0.218473560000000, 0.170356380000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.781526440000000, 0.316066780000000, 0.503689720000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.316066780000000, 0.781526440000000, 0.829643620000000 ] mass: 18.998403 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.481097710000000, 0.240548850000000, 0.583333330000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 20 coordinates: [ 0.240548850000000, 0.481097710000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.240548850000000, 0.759451150000000, 0.416666670000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.759451150000000, 0.240548850000000, 0.916666670000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.759451150000000, 0.518902290000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 24 coordinates: [ 0.518902290000000, 0.759451150000000, 0.083333330000000 ] mass: 196.966569 reduced_to: 24supercell: lattice: - [ 10.278140660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.139070340000000, 8.901130900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.335781619999999 ] # c points: - symbol: F # 1 coordinates: [ 0.267270170000000, 0.158033390000000, 0.996310280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.767270170000000, 0.158033390000000, 0.996310280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.267270170000000, 0.658033390000000, 0.996310280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.767270170000000, 0.658033390000000, 0.996310280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.341966610000000, 0.109236780000000, 0.329643620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.841966610000000, 0.109236780000000, 0.329643620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.341966610000000, 0.609236780000000, 0.329643620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.841966610000000, 0.609236780000000, 0.329643620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.390763220000000, 0.232729830000000, 0.662976950000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.890763220000000, 0.232729830000000, 0.662976950000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.390763220000000, 0.732729830000000, 0.662976950000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.890763220000000, 0.732729830000000, 0.662976950000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.109236780000000, 0.267270170000000, 0.162976950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.609236780000000, 0.267270170000000, 0.162976950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.109236780000000, 0.767270170000000, 0.162976950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.609236780000000, 0.767270170000000, 0.162976950000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.158033390000000, 0.267270170000000, 0.337023050000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.658033390000000, 0.267270170000000, 0.337023050000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.158033390000000, 0.767270170000000, 0.337023050000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.658033390000000, 0.767270170000000, 0.337023050000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.232729830000000, 0.341966610000000, 0.496310280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.732729830000000, 0.341966610000000, 0.496310280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.232729830000000, 0.841966610000000, 0.496310280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.732729830000000, 0.841966610000000, 0.496310280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.080861400000000, 0.833333330000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.080861400000000, 0.833333330000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.000000000000000, 0.580861400000000, 0.833333330000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.580861400000000, 0.833333330000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.419138600000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.919138600000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.419138600000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.919138600000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.080861400000000, 0.080861400000000, 0.666666670000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.580861400000000, 0.080861400000000, 0.666666670000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.080861400000000, 0.580861400000000, 0.666666670000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.580861400000000, 0.580861400000000, 0.666666670000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.419138600000000, 0.419138600000000, 0.166666670000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.919138600000000, 0.419138600000000, 0.166666670000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.419138600000000, 0.919138600000000, 0.166666670000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.919138600000000, 0.919138600000000, 0.166666670000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.080861400000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.580861400000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.080861400000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.580861400000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.000000000000000, 0.419138600000000, 0.333333330000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.500000000000000, 0.419138600000000, 0.333333330000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.000000000000000, 0.919138600000000, 0.333333330000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.500000000000000, 0.919138600000000, 0.333333330000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.341966610000000, 0.232729830000000, 0.837023050000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.841966610000000, 0.232729830000000, 0.837023050000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.341966610000000, 0.732729830000000, 0.837023050000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.841966610000000, 0.732729830000000, 0.837023050000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.109236780000000, 0.341966610000000, 0.003689720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.609236780000000, 0.341966610000000, 0.003689720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.109236780000000, 0.841966610000000, 0.003689720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.609236780000000, 0.841966610000000, 0.003689720000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.232729830000000, 0.390763220000000, 0.670356380000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.732729830000000, 0.390763220000000, 0.670356380000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.232729830000000, 0.890763220000000, 0.670356380000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.732729830000000, 0.890763220000000, 0.670356380000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.267270170000000, 0.109236780000000, 0.170356380000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.767270170000000, 0.109236780000000, 0.170356380000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.267270170000000, 0.609236780000000, 0.170356380000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.767270170000000, 0.609236780000000, 0.170356380000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.390763220000000, 0.158033390000000, 0.503689720000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.890763220000000, 0.158033390000000, 0.503689720000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.390763220000000, 0.658033390000000, 0.503689720000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.890763220000000, 0.658033390000000, 0.503689720000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.158033390000000, 0.390763220000000, 0.829643620000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.658033390000000, 0.390763220000000, 0.829643620000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.158033390000000, 0.890763220000000, 0.829643620000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.658033390000000, 0.890763220000000, 0.829643620000000 ] mass: 18.998403 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.240548855000000, 0.120274425000000, 0.583333330000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.740548855000000, 0.120274425000000, 0.583333330000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.240548855000000, 0.620274425000000, 0.583333330000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.740548855000000, 0.620274425000000, 0.583333330000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.120274425000000, 0.240548855000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 78 coordinates: [ 0.620274425000000, 0.240548855000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 79 coordinates: [ 0.120274425000000, 0.740548855000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 80 coordinates: [ 0.620274425000000, 0.740548855000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.120274425000000, 0.379725575000000, 0.416666670000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.620274425000000, 0.379725575000000, 0.416666670000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.120274425000000, 0.879725575000000, 0.416666670000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.620274425000000, 0.879725575000000, 0.416666670000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.379725575000000, 0.120274425000000, 0.916666670000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.879725575000000, 0.120274425000000, 0.916666670000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.379725575000000, 0.620274425000000, 0.916666670000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.879725575000000, 0.620274425000000, 0.916666670000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.379725575000000, 0.259451145000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.879725575000000, 0.259451145000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.379725575000000, 0.759451145000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.879725575000000, 0.759451145000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.259451145000000, 0.379725575000000, 0.083333330000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.759451145000000, 0.379725575000000, 0.083333330000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.259451145000000, 0.879725575000000, 0.083333330000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.759451145000000, 0.879725575000000, 0.083333330000000 ] mass: 196.966569 reduced_to: 93born_effective_charge:- # 1 (F) - [ -0.680690910000000, 0.060829290000000, 0.305802950000000 ] - [ 0.100841730000000, -0.325985350000000, -0.100055480000000 ] - [ 0.585633680000000, -0.057018830000000, -0.861145770000000 ]- # 2 (F) - [ -0.344656134808059, 0.093168037549753, -0.066250887382885 ] - [ 0.133180478415454, -0.662020125191941, 0.314860863802697 ] - [ -0.243437085211231, 0.535683058268521, -0.861145770000000 ]- # 3 (F) - [ -0.484667345124512, -0.214015987629877, -0.239552062617115 ] - [ -0.174003548129947, -0.522008914875488, -0.214805383802697 ] - [ -0.342196594788769, -0.478664228268521, -0.861145770000000 ]- # 4 (F) - [ -0.484667345124512, -0.214015987629877, 0.239552062617115 ] - [ -0.174003548129947, -0.522008914875488, 0.214805383802697 ] - [ 0.342196594788769, 0.478664228268521, -0.861145770000000 ]- # 5 (F) - [ -0.484667345605386, 0.214015987629877, 0.239552062617115 ] - [ 0.174003548213849, -0.522008914394614, -0.214805383264447 ] - [ 0.342196595864282, -0.478664228268521, -0.861145770000000 ]- # 6 (F) - [ -0.680690910000000, 0.060829290000000, -0.305802950000000 ] - [ 0.100841730000000, -0.325985350000000, 0.100055480000000 ] - [ -0.585633680000000, 0.057018830000000, -0.861145770000000 ]- # 7 (F) - [ -0.753354370000000, -0.178976310000000, 0.718722870000000 ] - [ -0.178976310000000, -0.546690320000000, 0.414954840000000 ] - [ 0.715608480000000, 0.413156750000000, -1.182756560000000 ]- # 8 (F) - [ -0.443358301364401, -0.000000004328982, 0.000000003450830 ] - [ -0.000000003019996, -0.856686388635599, 0.829909684362111 ] - [ -0.000000002553459, 0.826313497185183, -1.182756560000000 ]- # 9 (F) - [ -0.753354363635599, 0.178976313062035, 0.718722866549170 ] - [ 0.178976314286943, -0.546690326364401, -0.414954844362111 ] - [ 0.715608482553459, -0.413156747185183, -1.182756560000000 ]- # 10 (F) - [ -0.753354363635599, 0.178976313062035, -0.718722866549170 ] - [ 0.178976314286943, -0.546690326364401, 0.414954844362111 ] - [ -0.715608482553459, 0.413156747185183, -1.182756560000000 ]- # 11 (F) - [ -0.443358301364401, -0.000000004328982, -0.000000003450830 ] - [ -0.000000003019996, -0.856686388635599, -0.829909684362111 ] - [ 0.000000002553459, -0.826313497185183, -1.182756560000000 ]- # 12 (F) - [ -0.753354370000000, -0.178976310000000, -0.718722870000000 ] - [ -0.178976310000000, -0.546690320000000, -0.414954840000000 ] - [ -0.715608480000000, -0.413156750000000, -1.182756560000000 ]- # 13 (F) - [ -0.484667345605386, 0.214015987629877, -0.239552062617115 ] - [ 0.174003548213849, -0.522008914394614, 0.214805383264447 ] - [ -0.342196595864282, 0.478664228268521, -0.861145770000000 ]- # 14 (F) - [ -0.680690909863322, -0.060829290000000, -0.305802950000000 ] - [ -0.100841730796990, -0.325985350136678, -0.100055480687110 ] - [ -0.585633679871884, -0.057018830000000, -0.861145770000000 ]- # 15 (F) - [ -0.344656134598720, -0.093168037549753, 0.066250887382885 ] - [ -0.133180477702367, -0.662020125401280, 0.314860863951557 ] - [ 0.243437084007602, 0.535683058268521, -0.861145770000000 ]- # 16 (F) - [ -0.344656134598720, -0.093168037549753, -0.066250887382885 ] - [ -0.133180477702367, -0.662020125401280, -0.314860863951557 ] - [ -0.243437084007602, -0.535683058268521, -0.861145770000000 ]- # 17 (F) - [ -0.680690909863322, -0.060829290000000, 0.305802950000000 ] - [ -0.100841730796990, -0.325985350136678, 0.100055480687110 ] - [ 0.585633679871884, 0.057018830000000, -0.861145770000000 ]- # 18 (F) - [ -0.344656134808059, 0.093168037549753, 0.066250887382885 ] - [ 0.133180478415454, -0.662020125191941, -0.314860863802697 ] - [ 0.243437085211231, -0.535683058268521, -0.861145770000000 ]- # 19 (Au) - [ 1.894843900000000, 0.412479730000000, -0.198683090000000 ] - [ 0.412479730000000, 1.418553330000000, 0.344129210000000 ] - [ -0.365918200000000, 0.633788910000000, 2.905048090000000 ]- # 20 (Au) - [ 1.180408047773854, 0.000000003109869, -0.397366182727659 ] - [ 0.000000000093101, 2.132989182226146, 0.000000001128392 ] - [ -0.731836397279958, -0.000000000748234, 2.905048090000000 ]- # 21 (Au) - [ 1.894843897226146, -0.412479730189987, 0.198683092727659 ] - [ -0.412479733012984, 1.418553332773854, 0.344129208871608 ] - [ 0.365918197279958, 0.633788910748234, 2.905048090000000 ]- # 22 (Au) - [ 1.894843897226146, -0.412479730189987, -0.198683092727659 ] - [ -0.412479733012984, 1.418553332773854, -0.344129208871608 ] - [ -0.365918197279958, -0.633788910748234, 2.905048090000000 ]- # 23 (Au) - 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