# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c34a744-8c44-47e3-b75c-b986a1b6068e/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 TaTlO3 / Fd-3m (227) / materials id 756933](https://mdr.nims.go.jp/datasets/72b9ff4f-1284-4d18-971c-b34fadafa8f4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.320898010000000, 5.320898010000000 ] # a - [ 5.320898010000000, 0.000000000000000, 5.320898010000000 ] # b - [ 5.320898010000000, 5.320898010000000, 0.000000000000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 180.947880 - symbol: Tl # 5 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 204.383300 - symbol: O # 9 coordinates: [ 0.063994240000000, 0.063994240000000, 0.436005760000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.186005760000000, 0.813994240000000, 0.186005760000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.813994240000000, 0.813994240000000, 0.186005760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.063994240000000, 0.436005760000000, 0.436005760000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.436005760000000, 0.063994240000000, 0.063994240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.436005760000000, 0.063994240000000, 0.436005760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.813994240000000, 0.186005760000000, 0.813994240000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.813994240000000, 0.186005760000000, 0.186005760000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.186005760000000, 0.813994240000000, 0.813994240000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.436005760000000, 0.436005760000000, 0.063994240000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.063994240000000, 0.436005760000000, 0.063994240000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.186005760000000, 0.186005760000000, 0.813994240000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.093969100527826, 0.093969100527826, 0.093969100527826 ] # a* - [ 0.093969100527826, -0.093969100527826, 0.093969100527826 ] # b* - [ 0.093969100527826, 0.093969100527826, -0.093969100527826 ] # c*unit_cell: lattice: - [ 10.641796019999999, -0.000000000000000, -0.000000000000000 ] # a - [ -0.000000000000000, 10.641796019999999, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.641796019999999 ] # c points: - symbol: Ta # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 7 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 8 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 9 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 12 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 13 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 14 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 15 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Tl # 17 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 22 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 23 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 24 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 25 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 26 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 27 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 29 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 30 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 31 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 32 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.563994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.686005760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.813994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.936005760000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.563994240000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.250000000000000, 0.436005760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.813994240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.186005760000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.813994240000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.250000000000000, 0.750000000000000, 0.936005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.750000000000000, 0.563994240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.186005760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.063994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.186005760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.936005760000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.563994240000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.250000000000000, 0.936005760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.500000000000000, 0.313994240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.186005760000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 53 coordinates: [ 0.813994240000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.436005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 55 coordinates: [ 0.750000000000000, 0.063994240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.686005760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 57 coordinates: [ 0.750000000000000, 0.750000000000000, 0.063994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.686005760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.313994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.436005760000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.063994240000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.436005760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.813994240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.686005760000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.313994240000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.750000000000000, 0.436005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.563994240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686005760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.750000000000000, 0.250000000000000, 0.563994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.186005760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.436005760000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 73 coordinates: [ 0.063994240000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.936005760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.313994240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.686005760000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 77 coordinates: [ 0.313994240000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.936005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.063994240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.000000000000000, 0.186005760000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 10.641796019999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.641796019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.641796019999999 ] # c points: - symbol: Ta # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 7 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 8 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 9 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 12 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 13 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 14 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 15 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Tl # 17 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 22 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 23 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 24 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 25 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 26 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 27 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: Tl # 29 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 30 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 31 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 32 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.563994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.686005760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.813994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.936005760000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.563994240000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.250000000000000, 0.436005760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.813994240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.186005760000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.813994240000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.250000000000000, 0.750000000000000, 0.936005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.750000000000000, 0.563994240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.186005760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.063994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.186005760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.936005760000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.563994240000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.250000000000000, 0.936005760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.500000000000000, 0.313994240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.186005760000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 53 coordinates: [ 0.813994240000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.436005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 55 coordinates: [ 0.750000000000000, 0.063994240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.686005760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 57 coordinates: [ 0.750000000000000, 0.750000000000000, 0.063994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.686005760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.313994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.436005760000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.063994240000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.436005760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.813994240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.686005760000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.313994240000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.750000000000000, 0.436005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.563994240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686005760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.750000000000000, 0.250000000000000, 0.563994240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.186005760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.813994240000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.436005760000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 73 coordinates: [ 0.063994240000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.936005760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.313994240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.686005760000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 77 coordinates: [ 0.313994240000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.936005760000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.063994240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.000000000000000, 0.186005760000000 ] mass: 15.999400 reduced_to: 44displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2601354900000000, 0.0019029200000000, 0.0019029200000000 ] - [ 0.0378529600000000, -0.0512062600000000, -0.0162583700000000 ] - [ -0.0275242400000000, 0.0162700500000000, 0.0162700500000000 ] - [ 0.0380111300000000, -0.0163115000000000, -0.0514407300000000 ] - [ -0.0027184300000000, 0.0020850400000000, 0.0020850400000000 ] - [ 0.0026419900000000, 0.0067227300000000, -0.0018772200000000 ] - [ -0.0275434500000000, 0.0162999100000000, 0.0162999100000000 ] - [ 0.0026380000000000, -0.0018756400000000, 0.0067394200000000 ] - [ 0.0159245400000000, 0.0020857900000000, -0.0051362000000000 ] - [ 0.0026380000000000, 0.0067394200000000, -0.0018756400000000 ] - [ 0.0142563700000000, 0.0018885700000000, 0.0018628700000000 ] - [ 0.0378529600000000, -0.0162583700000000, -0.0512062600000000 ] - [ 0.0159245400000000, -0.0051362000000000, 0.0020857900000000 ] - [ 0.0380111300000000, -0.0514407300000000, -0.0163115000000000 ] - [ 0.0142563700000000, 0.0018628700000000, 0.0018885700000000 ] - [ 0.0026419900000000, -0.0018772200000000, 0.0067227300000000 ] - [ 0.0102210100000000, 0.0021216400000000, 0.0140497000000000 ] - [ 0.0073584700000000, 0.0030959400000000, 0.0030959400000000 ] - [ -0.0112782900000000, 0.0052714300000000, 0.0052769300000000 ] - [ 0.0102210100000000, 0.0140497000000000, 0.0021216400000000 ] - [ -0.0004244800000000, -0.0006344600000000, -0.0012222000000000 ] - [ 0.0010812000000000, 0.0004200300000000, 0.0004200300000000 ] - [ -0.0112782900000000, 0.0052769300000000, 0.0052714300000000 ] - [ -0.0004244800000000, -0.0012222000000000, -0.0006344600000000 ] - [ 0.0101620400000000, 0.0020971200000000, 0.0139563300000000 ] - [ -0.0038664900000000, -0.0018486300000000, -0.0019839100000000 ] - [ 0.0036980600000000, -0.0018270800000000, -0.0018270800000000 ] - [ -0.0004176800000000, -0.0012219900000000, -0.0006285200000000 ] - [ -0.0004176800000000, -0.0006285200000000, -0.0012219900000000 ] - [ -0.0038664900000000, -0.0019839100000000, -0.0018486300000000 ] - [ 0.0037027400000000, -0.0018219100000000, -0.0018219100000000 ] - [ 0.0101620400000000, 0.0139563300000000, 0.0020971200000000 ] - [ 0.0011248800000000, -0.0021764500000000, -0.0015774300000000 ] - [ 0.0107501700000000, 0.0028539000000000, 0.0115575400000000 ] - [ -0.0046260700000000, -0.0003276400000000, -0.0012589400000000 ] - [ 0.0002004900000000, 0.0104693600000000, -0.0068353700000000 ] - [ -0.0040243700000000, -0.0006790800000000, 0.0003541100000000 ] - [ 0.0311563900000000, 0.0168456100000000, -0.0143690800000000 ] - [ -0.0046260700000000, -0.0012589400000000, -0.0003276400000000 ] - [ 0.0233764800000000, 0.0047164700000000, 0.0047164700000000 ] - [ -0.0085145100000000, 0.0047061800000000, 0.0047061800000000 ] - [ 0.0021707800000000, -0.0018426200000000, -0.0012599700000000 ] - [ -0.0120751400000000, 0.0010736700000000, -0.0068747900000000 ] - [ -0.0120971500000000, -0.0068866600000000, 0.0010898900000000 ] - [ 0.0107813200000000, 0.0115785300000000, 0.0028550500000000 ] - [ 0.0011130300000000, -0.0015695200000000, -0.0021669700000000 ] - [ -0.0115653400000000, 0.0120023900000000, 0.0034949200000000 ] - [ 0.0002004900000000, -0.0068353700000000, 0.0104693600000000 ] - [ -0.0040243700000000, 0.0003541100000000, -0.0006790800000000 ] - [ 0.0021707800000000, -0.0012599700000000, -0.0018426200000000 ] - [ -0.0115653400000000, 0.0034949200000000, 0.0120023900000000 ] - [ 0.0033725700000000, -0.0028490200000000, -0.0028490200000000 ] - [ -0.0014502000000000, 0.0000226700000000, 0.0000226700000000 ] - [ 0.0311563900000000, -0.0143690800000000, 0.0168456100000000 ] - [ -0.0030248500000000, -0.0004639800000000, -0.0015511200000000 ] - [ -0.0030183800000000, -0.0015468500000000, -0.0004685200000000 ] - [ -0.0030248500000000, -0.0015511200000000, -0.0004639800000000 ] - [ -0.0030183800000000, -0.0004685200000000, -0.0015468500000000 ] - [ 0.0294094500000000, -0.0122353000000000, 0.0157356200000000 ] - [ -0.0014524600000000, 0.0000238600000000, 0.0000238600000000 ] - [ 0.0033534400000000, -0.0028394500000000, -0.0028394500000000 ] - [ -0.0115439100000000, 0.0034843700000000, 0.0119839200000000 ] - [ 0.0021651400000000, -0.0012563300000000, -0.0018375700000000 ] - [ -0.0040240100000000, 0.0003543600000000, -0.0006734800000000 ] - [ 0.0002013100000000, -0.0068407100000000, 0.0104670600000000 ] - [ -0.0115439100000000, 0.0119839200000000, 0.0034843700000000 ] - [ 0.0011248800000000, -0.0015774300000000, -0.0021764500000000 ] - [ 0.0107501700000000, 0.0115575400000000, 0.0028539000000000 ] - [ -0.0120751400000000, -0.0068747900000000, 0.0010736700000000 ] - [ -0.0120971500000000, 0.0010898900000000, -0.0068866600000000 ] - [ 0.0021651400000000, -0.0018375700000000, -0.0012563300000000 ] - [ -0.0084793400000000, 0.0046923500000000, 0.0046923500000000 ] - [ 0.0235365900000000, 0.0047556800000000, 0.0047556800000000 ] - [ -0.0046255300000000, -0.0012619800000000, -0.0003204700000000 ] - [ 0.0294094500000000, 0.0157356200000000, -0.0122353000000000 ] - [ -0.0040240100000000, -0.0006734800000000, 0.0003543600000000 ] - [ 0.0002013100000000, 0.0104670600000000, -0.0068407100000000 ] - [ -0.0046255300000000, -0.0003204700000000, -0.0012619800000000 ] - [ 0.0107813200000000, 0.0028550500000000, 0.0115785300000000 ] - [ 0.0011130300000000, -0.0021669700000000, -0.0015695200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0101592900000000, 0.0052403700000000, 0.0139203000000000 ] - [ 0.0036863300000000, -0.0006262300000000, 0.0006262300000000 ] - [ 0.0101592900000000, -0.0139203000000000, -0.0052403700000000 ] - [ -0.0038665700000000, 0.0018494000000000, 0.0030962400000000 ] - [ -0.0004182700000000, -0.0018171400000000, -0.0012177700000000 ] - [ 0.0037112400000000, -0.0006374300000000, 0.0006374300000000 ] - [ -0.0004182700000000, 0.0012177700000000, 0.0018171400000000 ] - [ -0.0038665700000000, -0.0030962400000000, -0.0018494000000000 ] - [ 0.0102239900000000, 0.0053110600000000, 0.0140872500000000 ] - [ -0.0112785500000000, 0.0021053400000000, -0.0021137500000000 ] - [ -0.0004229600000000, 0.0012262400000000, 0.0018332400000000 ] - [ 0.0073564500000000, 0.0019850100000000, -0.0019850100000000 ] - [ -0.0004229600000000, -0.0018332400000000, -0.0012262400000000 ] - [ -0.0112785500000000, 0.0021137500000000, -0.0021053400000000 ] - [ 0.0102239900000000, -0.0140872500000000, -0.0053110600000000 ] - [ 0.0010803200000000, -0.0004210000000000, 0.0004210000000000 ] - [ -0.0171015700000000, 0.0101600300000000, -0.0101600300000000 ] - [ 0.0012177100000000, 0.0016900800000000, -0.0023834300000000 ] - [ -0.0000056100000000, -0.0004874400000000, 0.0003851700000000 ] - [ -0.0030306500000000, -0.0016876800000000, 0.0016876800000000 ] - [ -0.0001234900000000, -0.0001155700000000, 0.0001155700000000 ] - [ -0.0000071100000000, -0.0003886400000000, 0.0004875700000000 ] - [ 0.0012050300000000, 0.0023476100000000, -0.0016937300000000 ] - [ -0.0030318000000000, -0.0016950300000000, 0.0016950300000000 ] - [ 0.0006224500000000, -0.0001153500000000, 0.0010530800000000 ] - [ 0.0012050300000000, 0.0016937300000000, -0.0023476100000000 ] - [ 0.0012177100000000, 0.0023834300000000, -0.0016900800000000 ] - [ 0.0008196300000000, 0.0003893200000000, -0.0003847900000000 ] - [ 0.0006224500000000, -0.0010530800000000, 0.0001153500000000 ] - [ -0.0000056100000000, -0.0003851700000000, 0.0004874400000000 ] - [ -0.0000071100000000, -0.0004875700000000, 0.0003886400000000 ] - [ 0.0008196300000000, 0.0003847900000000, -0.0003893200000000 ] - [ 0.0018711600000000, 0.0031792000000000, 0.0004121200000000 ] - [ -0.0026296300000000, 0.0014046600000000, -0.0014708800000000 ] - [ 0.0039258000000000, -0.0037702000000000, 0.0004847400000000 ] - [ -0.0002883600000000, 0.0004073100000000, -0.0004073100000000 ] - [ 0.0007839200000000, 0.0002724900000000, -0.0002724900000000 ] - [ 0.0018711600000000, -0.0004121200000000, -0.0031792000000000 ] - [ 0.0008729000000000, 0.0003014800000000, 0.0003486900000000 ] - [ -0.0045740000000000, 0.0013632800000000, -0.0013632800000000 ] - [ -0.0011017700000000, -0.0004422400000000, 0.0004422400000000 ] - [ 0.0009562900000000, 0.0001483900000000, 0.0001588700000000 ] - [ -0.0010899200000000, -0.0003122100000000, -0.0005980100000000 ] - [ 0.0008729000000000, -0.0003486900000000, -0.0003014800000000 ] - [ 0.0008709100000000, -0.0003466700000000, -0.0003068100000000 ] - [ -0.0010922600000000, -0.0003168600000000, -0.0005993800000000 ] - [ 0.0009564400000000, 0.0001541100000000, 0.0001633200000000 ] - [ -0.0011001000000000, -0.0004360600000000, 0.0004360600000000 ] - [ -0.0045371100000000, 0.0013181200000000, -0.0013181200000000 ] - [ 0.0008709100000000, 0.0003068100000000, 0.0003466700000000 ] - [ 0.0018847700000000, -0.0004038700000000, -0.0031964500000000 ] - [ 0.0007718400000000, 0.0002734000000000, -0.0002734000000000 ] - [ -0.0002878600000000, 0.0004077400000000, -0.0004077400000000 ] - [ 0.0038757800000000, -0.0037731100000000, 0.0004067400000000 ] - [ -0.0026471900000000, 0.0014110300000000, -0.0014806900000000 ] - [ 0.0018847700000000, 0.0031964500000000, 0.0004038700000000 ] - [ -0.0003322000000000, -0.0001753900000000, -0.0001907100000000 ] - [ 0.0009564400000000, -0.0001633200000000, -0.0001541100000000 ] - [ -0.0026296300000000, 0.0014708800000000, -0.0014046600000000 ] - [ 0.0011687100000000, -0.0000978900000000, 0.0002421900000000 ] - [ -0.0009469400000000, 0.0027202800000000, 0.0021359200000000 ] - [ -0.0034525600000000, -0.0006573700000000, 0.0014936600000000 ] - [ -0.0003334700000000, 0.0001950600000000, 0.0001737500000000 ] - [ -0.0009512300000000, -0.0021529100000000, -0.0027422900000000 ] - [ 0.0011734200000000, -0.0002414300000000, 0.0000957000000000 ] - [ -0.0010899200000000, 0.0005980100000000, 0.0003122100000000 ] - [ 0.0038757800000000, -0.0004067400000000, 0.0037731100000000 ] - [ -0.0034364900000000, -0.0014982400000000, 0.0006451600000000 ] - [ -0.0034525600000000, -0.0014936600000000, 0.0006573700000000 ] - [ 0.0039258000000000, -0.0004847400000000, 0.0037702000000000 ] - [ -0.0010922600000000, 0.0005993800000000, 0.0003168600000000 ] - [ 0.0011687100000000, -0.0002421900000000, 0.0000978900000000 ] - [ -0.0009469400000000, -0.0021359200000000, -0.0027202800000000 ] - [ -0.0003322000000000, 0.0001907100000000, 0.0001753900000000 ] - [ -0.0034364900000000, -0.0006451600000000, 0.0014982400000000 ] - [ -0.0009512300000000, 0.0027422900000000, 0.0021529100000000 ] - [ 0.0011734200000000, -0.0000957000000000, 0.0002414300000000 ] - [ -0.0026471900000000, 0.0014806900000000, -0.0014110300000000 ] - [ 0.0009562900000000, -0.0001588700000000, -0.0001483900000000 ] - [ -0.0003334700000000, -0.0001737500000000, -0.0001950600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011071700000000, -0.0068803900000000, -0.0068414300000000 ] - [ -0.0120541600000000, -0.0021516700000000, -0.0104202900000000 ] - [ 0.0294312100000000, 0.0120926400000000, -0.0041786200000000 ] - [ 0.0021689500000000, 0.0003187100000000, 0.0003514900000000 ] - [ 0.0107260600000000, 0.0115341300000000, 0.0047060900000000 ] - [ -0.0030260900000000, -0.0015511700000000, -0.0000267900000000 ] - [ 0.0021689500000000, 0.0003303800000000, -0.0003586800000000 ] - [ 0.0311246400000000, 0.0145095500000000, 0.0053115400000000 ] - [ -0.0030158500000000, -0.0015485300000000, 0.0000206600000000 ] - [ 0.0108052400000000, 0.0116025600000000, -0.0046921500000000 ] - [ -0.0046118700000000, 0.0018425800000000, 0.0006792200000000 ] - [ -0.0115601300000000, -0.0119747000000000, -0.0028509400000000 ] - [ -0.0121177800000000, -0.0021943400000000, 0.0105174900000000 ] - [ 0.0011332600000000, -0.0068779800000000, 0.0068340300000000 ] - [ -0.0115536400000000, -0.0120113600000000, 0.0028393800000000 ] - [ -0.0046374900000000, 0.0018307700000000, -0.0006759200000000 ] - [ 0.0018807200000000, -0.0014998000000000, 0.0002410000000000 ] - [ -0.0010880000000000, -0.0005978600000000, -0.0002705300000000 ] - [ 0.0008706800000000, -0.0003474700000000, -0.0004371000000000 ] - [ 0.0039308800000000, 0.0037449600000000, 0.0012700100000000 ] - [ 0.0008728200000000, -0.0003472300000000, 0.0004374800000000 ] - [ -0.0026432400000000, -0.0001551500000000, -0.0027367600000000 ] - [ 0.0018749300000000, -0.0014902100000000, -0.0002433100000000 ] - [ 0.0009608500000000, -0.0014757200000000, -0.0021433800000000 ] - [ -0.0003343500000000, -0.0001739200000000, -0.0004059700000000 ] - [ 0.0009500100000000, -0.0014776500000000, 0.0021426700000000 ] - [ -0.0034455100000000, 0.0031925400000000, -0.0001001400000000 ] - [ -0.0026356700000000, -0.0001478100000000, 0.0027232400000000 ] - [ -0.0034434700000000, 0.0031832000000000, 0.0000917900000000 ] - [ 0.0038697300000000, 0.0037980900000000, -0.0014109600000000 ] - [ -0.0003317800000000, -0.0001760500000000, 0.0004067600000000 ] - [ -0.0010945000000000, -0.0005996500000000, 0.0002758500000000 ] - [ -0.1467727300000000, -0.0985668000000000, -0.0010471100000000 ] - [ 0.0244797700000000, 0.0036244300000000, 0.0137081700000000 ] - [ 0.0000194300000000, -0.0011543500000000, 0.0000960800000000 ] - [ 0.0013005700000000, -0.0015734500000000, 0.0029616000000000 ] - [ 0.0012892100000000, -0.0015958600000000, -0.0029718700000000 ] - [ -0.0024243400000000, -0.0007534000000000, 0.0015861100000000 ] - [ 0.0248538500000000, 0.0037401400000000, -0.0138867800000000 ] - [ -0.0035881700000000, 0.0138039300000000, 0.0091381600000000 ] - [ 0.0031222900000000, 0.0015632800000000, 0.0006965800000000 ] - [ -0.0027549600000000, -0.0000002000000000, -0.0000058000000000 ] - [ 0.0036898100000000, 0.0005964400000000, 0.0029545900000000 ] - [ 0.0010448500000000, -0.0009473200000000, -0.0013795200000000 ] - [ -0.0015741900000000, -0.0001617000000000, 0.0000033200000000 ] - [ 0.0004374600000000, 0.0004315800000000, 0.0000458500000000 ] - [ 0.0000157000000000, 0.0011612100000000, -0.0013530800000000 ] - [ 0.0004144100000000, 0.0029641000000000, -0.0013004200000000 ] - [ 0.0004114900000000, 0.0029672700000000, 0.0013034500000000 ] - [ -0.0114652300000000, 0.0029636200000000, 0.0094549500000000 ] - [ 0.0004299900000000, 0.0004362800000000, -0.0000407500000000 ] - [ -0.0014105200000000, -0.0013535200000000, -0.0006959500000000 ] - [ 0.0012788000000000, 0.0000438100000000, 0.0006227400000000 ] - [ -0.0027311700000000, 0.0033971800000000, 0.0000019600000000 ] - [ 0.0037076400000000, 0.0001583700000000, 0.0015365100000000 ] - [ 0.0258578500000000, 0.0241347300000000, 0.0089042100000000 ] - [ 0.0022379500000000, -0.0001609100000000, 0.0000031500000000 ] - [ 0.0003812500000000, -0.0008855300000000, 0.0015813900000000 ] - [ 0.0000311700000000, 0.0011438800000000, 0.0013501800000000 ] - [ 0.0087178500000000, -0.0095389000000000, 0.0220047300000000 ] - [ 0.0086288800000000, -0.0094745300000000, -0.0217514900000000 ] - [ 0.0036995400000000, 0.0001467800000000, -0.0015290700000000 ] - [ 0.0003828700000000, -0.0008716000000000, -0.0015747200000000 ] - [ 0.0012697300000000, 0.0000428300000000, -0.0006196900000000 ] - [ -0.0014075700000000, -0.0013562500000000, 0.0006909500000000 ] - [ 0.0054795600000000, -0.0033977200000000, -0.0000067600000000 ] - [ -0.0114316000000000, 0.0030326600000000, -0.0095563700000000 ] - [ 0.0256743300000000, 0.0240547200000000, -0.0088590900000000 ] - [ 0.0066326000000000, 0.0064478900000000, 0.0000003500000000 ] - [ 0.0003750200000000, 0.0022215600000000, -0.0013605500000000 ] - [ 0.0000265900000000, -0.0011510700000000, -0.0000912800000000 ] - [ 0.0001635500000000, 0.0015295700000000, -0.0013007400000000 ] - [ 0.0001716800000000, 0.0015321100000000, 0.0013028200000000 ] - [ 0.0037173300000000, 0.0006027900000000, -0.0029776700000000 ] - [ 0.0003884600000000, 0.0022197200000000, 0.0013510000000000 ] - [ 0.0031331900000000, 0.0015932400000000, -0.0006923500000000 ] - [ -0.0036815800000000, 0.0137897500000000, -0.0091650900000000 ] - [ 0.0008613800000000, -0.0000006700000000, -0.0000036100000000 ] - [ -0.0024293700000000, -0.0007518800000000, -0.0015831600000000 ] - [ 0.0010628000000000, -0.0009496900000000, 0.0013983400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015777100000000, -0.0011003200000000, 0.0001780100000000 ] - [ -0.0011003200000000, -0.0015777100000000, 0.0001780100000000 ] - [ -0.0165193300000000, -0.0165193300000000, 0.0233676100000000 ] - [ -0.0012476200000000, -0.0012534700000000, -0.0040209500000000 ] - [ 0.0028404600000000, -0.0028404600000000, -0.0084767000000000 ] - [ 0.0004668400000000, -0.0004668400000000, -0.0014414000000000 ] - [ 0.0012476200000000, 0.0012534700000000, -0.0040209500000000 ] - [ 0.0165193300000000, 0.0165193300000000, 0.0233676100000000 ] - [ -0.0004668400000000, 0.0004668400000000, -0.0014414000000000 ] - [ -0.0028404600000000, 0.0028404600000000, -0.0084767000000000 ] - [ 0.0012534700000000, 0.0012476200000000, -0.0040209500000000 ] - [ 0.0034674100000000, 0.0034674100000000, 0.0033530600000000 ] - [ 0.0011003200000000, 0.0015777100000000, 0.0001780100000000 ] - [ 0.0015777100000000, 0.0011003200000000, 0.0001780100000000 ] - [ -0.0034674100000000, -0.0034674100000000, 0.0033530600000000 ] - [ -0.0012534700000000, -0.0012476200000000, -0.0040209500000000 ] - [ 0.0004097600000000, 0.0006487200000000, 0.0011703500000000 ] - [ 0.0003096700000000, -0.0003096700000000, 0.0007706400000000 ] - [ 0.0003074100000000, 0.0003074100000000, -0.0010965500000000 ] - [ -0.0004013400000000, 0.0004013400000000, -0.0045529300000000 ] - [ -0.0003074100000000, -0.0003074100000000, -0.0010965500000000 ] - [ -0.0014041400000000, -0.0001624900000000, -0.0009447200000000 ] - [ -0.0004097600000000, -0.0006487200000000, 0.0011703500000000 ] - [ -0.0001624900000000, -0.0014041400000000, -0.0009447200000000 ] - [ -0.0001935400000000, -0.0001935400000000, -0.0002909200000000 ] - [ 0.0001624900000000, 0.0014041400000000, -0.0009447200000000 ] - [ -0.0006487200000000, -0.0004097600000000, 0.0011703500000000 ] - [ 0.0014041400000000, 0.0001624900000000, -0.0009447200000000 ] - [ 0.0006487200000000, 0.0004097600000000, 0.0011703500000000 ] - [ 0.0004013400000000, -0.0004013400000000, -0.0045529300000000 ] - [ 0.0001935400000000, 0.0001935400000000, -0.0002909200000000 ] - [ -0.0003096700000000, 0.0003096700000000, 0.0007706400000000 ] - [ 0.0000000000000000, -0.0000000000000000, -0.0693379000000000 ] - [ 0.0037188500000000, 0.0030947700000000, -0.0035979300000000 ] - [ 0.0013489100000000, -0.0013489100000000, 0.0000395400000000 ] - [ 0.0010941400000000, 0.0007458700000000, 0.0013026700000000 ] - [ -0.0010941400000000, -0.0007458700000000, 0.0013026700000000 ] - [ 0.0007458700000000, 0.0010941400000000, 0.0013026700000000 ] - [ -0.0037188500000000, -0.0030947700000000, -0.0035979300000000 ] - [ 0.0030947700000000, 0.0037188500000000, -0.0035979300000000 ] - [ -0.0002517100000000, 0.0008807200000000, -0.0014034400000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0012469700000000 ] - [ 0.0001573600000000, 0.0000106000000000, 0.0004182700000000 ] - [ -0.0013805800000000, 0.0013805800000000, 0.0042727800000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0012504400000000 ] - [ 0.0004306700000000, -0.0004156400000000, 0.0012733400000000 ] - [ -0.0000965000000000, -0.0000965000000000, 0.0000434400000000 ] - [ -0.0000061600000000, -0.0005919900000000, 0.0001658600000000 ] - [ 0.0000061600000000, 0.0005919900000000, 0.0001658600000000 ] - [ -0.0029933900000000, 0.0084363700000000, 0.0086958900000000 ] - [ -0.0004306700000000, 0.0004156400000000, 0.0012733400000000 ] - [ 0.0002590300000000, 0.0022188900000000, 0.0031248200000000 ] - [ 0.0004156400000000, -0.0004306700000000, 0.0012733400000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0000770100000000 ] - [ 0.0005919900000000, 0.0000061600000000, 0.0001658600000000 ] - [ 0.0088243800000000, 0.0088243800000000, 0.0045380200000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0012504400000000 ] - [ 0.0022188900000000, 0.0002590300000000, 0.0031248200000000 ] - [ 0.0000965000000000, 0.0000965000000000, 0.0000434400000000 ] - [ 0.0084363700000000, -0.0029933900000000, 0.0086958900000000 ] - [ -0.0084363700000000, 0.0029933900000000, 0.0086958900000000 ] - [ -0.0005919900000000, -0.0000061600000000, 0.0001658600000000 ] - [ -0.0022188900000000, -0.0002590300000000, 0.0031248200000000 ] - [ -0.0004156400000000, 0.0004306700000000, 0.0012733400000000 ] - [ -0.0002590300000000, -0.0022188900000000, 0.0031248200000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0000770100000000 ] - [ 0.0029933900000000, -0.0084363700000000, 0.0086958900000000 ] - [ -0.0088243800000000, -0.0088243800000000, 0.0045380200000000 ] - [ 0.0000000000000000, -0.0000000000000000, -0.0013316900000000 ] - [ -0.0008807200000000, 0.0002517100000000, -0.0014034400000000 ] - [ -0.0013489100000000, 0.0013489100000000, 0.0000395400000000 ] - [ -0.0000106000000000, -0.0001573600000000, 0.0004182700000000 ] - [ 0.0000106000000000, 0.0001573600000000, 0.0004182700000000 ] - [ -0.0001573600000000, -0.0000106000000000, 0.0004182700000000 ] - [ 0.0008807200000000, -0.0002517100000000, -0.0014034400000000 ] - [ 0.0002517100000000, -0.0008807200000000, -0.0014034400000000 ] - [ -0.0030947700000000, -0.0037188500000000, -0.0035979300000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0002658300000000 ] - [ -0.0007458700000000, -0.0010941400000000, 0.0013026700000000 ] - [ 0.0013805800000000, -0.0013805800000000, 0.0042727800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015684800000000, 0.0010637200000000, -0.0002247000000000 ] - [ 0.0010637200000000, 0.0015684800000000, -0.0002247000000000 ] - [ 0.0160417200000000, 0.0160417200000000, -0.0235401000000000 ] - [ 0.0012716400000000, 0.0012707400000000, 0.0040292200000000 ] - [ -0.0028660100000000, 0.0028660100000000, 0.0085185700000000 ] - [ -0.0004646300000000, 0.0004646300000000, 0.0014612600000000 ] - [ -0.0012716400000000, -0.0012707400000000, 0.0040292200000000 ] - [ -0.0160417200000000, -0.0160417200000000, -0.0235401000000000 ] - [ 0.0004646300000000, -0.0004646300000000, 0.0014612600000000 ] - [ 0.0028660100000000, -0.0028660100000000, 0.0085185700000000 ] - [ -0.0012707400000000, -0.0012716400000000, 0.0040292200000000 ] - [ -0.0035143000000000, -0.0035143000000000, -0.0033720000000000 ] - [ -0.0010637200000000, -0.0015684800000000, -0.0002247000000000 ] - [ -0.0015684800000000, -0.0010637200000000, -0.0002247000000000 ] - [ 0.0035143000000000, 0.0035143000000000, -0.0033720000000000 ] - [ 0.0012707400000000, 0.0012716400000000, 0.0040292200000000 ] - [ -0.0004051500000000, -0.0006522900000000, -0.0011724500000000 ] - [ -0.0003146400000000, 0.0003146400000000, -0.0007853800000000 ] - [ -0.0003029000000000, -0.0003029000000000, 0.0011013300000000 ] - [ 0.0004934100000000, -0.0004934100000000, 0.0045592600000000 ] - [ 0.0003029000000000, 0.0003029000000000, 0.0011013300000000 ] - [ 0.0014104200000000, 0.0001591600000000, 0.0009537700000000 ] - [ 0.0004051500000000, 0.0006522900000000, -0.0011724500000000 ] - [ 0.0001591600000000, 0.0014104200000000, 0.0009537700000000 ] - [ 0.0001934700000000, 0.0001934700000000, 0.0002894100000000 ] - [ -0.0001591600000000, -0.0014104200000000, 0.0009537700000000 ] - [ 0.0006522900000000, 0.0004051500000000, -0.0011724500000000 ] - [ -0.0014104200000000, -0.0001591600000000, 0.0009537700000000 ] - [ -0.0006522900000000, -0.0004051500000000, -0.0011724500000000 ] - [ -0.0004934100000000, 0.0004934100000000, 0.0045592600000000 ] - [ -0.0001934700000000, -0.0001934700000000, 0.0002894100000000 ] - [ 0.0003146400000000, -0.0003146400000000, -0.0007853800000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0693404000000000 ] - [ -0.0036488100000000, -0.0031011300000000, 0.0036700000000000 ] - [ -0.0013562000000000, 0.0013562000000000, -0.0000411300000000 ] - [ -0.0010904200000000, -0.0007622300000000, -0.0012908000000000 ] - [ 0.0010904200000000, 0.0007622300000000, -0.0012908000000000 ] - [ -0.0007622300000000, -0.0010904200000000, -0.0012908000000000 ] - [ 0.0036488100000000, 0.0031011300000000, 0.0036700000000000 ] - [ -0.0031011300000000, -0.0036488100000000, 0.0036700000000000 ] - [ 0.0002582800000000, -0.0008749500000000, 0.0014134500000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0012507400000000 ] - [ -0.0001441200000000, -0.0000031000000000, -0.0004067200000000 ] - [ 0.0013939700000000, -0.0013939700000000, -0.0043212000000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0012588800000000 ] - [ -0.0004346300000000, 0.0004187900000000, -0.0012788600000000 ] - [ 0.0000928000000000, 0.0000928000000000, -0.0000401100000000 ] - [ 0.0000086800000000, 0.0006045800000000, -0.0001750800000000 ] - [ -0.0000086800000000, -0.0006045800000000, -0.0001750800000000 ] - [ 0.0030076200000000, -0.0083241600000000, -0.0086531200000000 ] - [ 0.0004346300000000, -0.0004187900000000, -0.0012788600000000 ] - [ -0.0002522100000000, -0.0022261400000000, -0.0031324000000000 ] - [ -0.0004187900000000, 0.0004346300000000, -0.0012788600000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0000800400000000 ] - [ -0.0006045800000000, -0.0000086800000000, -0.0001750800000000 ] - [ -0.0089412900000000, -0.0089412900000000, -0.0045459800000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0012588800000000 ] - [ -0.0022261400000000, -0.0002522100000000, -0.0031324000000000 ] - [ -0.0000928000000000, -0.0000928000000000, -0.0000401100000000 ] - [ -0.0083241600000000, 0.0030076200000000, -0.0086531200000000 ] - [ 0.0083241600000000, -0.0030076200000000, -0.0086531200000000 ] - [ 0.0006045800000000, 0.0000086800000000, -0.0001750800000000 ] - [ 0.0022261400000000, 0.0002522100000000, -0.0031324000000000 ] - [ 0.0004187900000000, -0.0004346300000000, -0.0012788600000000 ] - [ 0.0002522100000000, 0.0022261400000000, -0.0031324000000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0000800400000000 ] - [ -0.0030076200000000, 0.0083241600000000, -0.0086531200000000 ] - [ 0.0089412900000000, 0.0089412900000000, -0.0045459800000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0013531300000000 ] - [ 0.0008749500000000, -0.0002582800000000, 0.0014134500000000 ] - [ 0.0013562000000000, -0.0013562000000000, -0.0000411300000000 ] - [ 0.0000031000000000, 0.0001441200000000, -0.0004067200000000 ] - [ -0.0000031000000000, -0.0001441200000000, -0.0004067200000000 ] - [ 0.0001441200000000, 0.0000031000000000, -0.0004067200000000 ] - [ -0.0008749500000000, 0.0002582800000000, 0.0014134500000000 ] - [ -0.0002582800000000, 0.0008749500000000, 0.0014134500000000 ] - [ 0.0031011300000000, 0.0036488100000000, 0.0036700000000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0002620600000000 ] - [ 0.0007622300000000, 0.0010904200000000, -0.0012908000000000 ] - [ -0.0013939700000000, 0.0013939700000000, -0.0043212000000000 ]