# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bcd63032-e82b-44bb-8e20-df3d3fa8aea8/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 Lu2CdS4 / Fd-3m (227) / materials id 8269](https://mdr.nims.go.jp/datasets/364e809c-9cb3-491f-9b34-1f36eb84ee53) ## 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, 5.474886050000000, 5.474886050000000 ] # a - [ 5.474886050000000, 0.000000000000000, 5.474886050000000 ] # b - [ 5.474886050000000, 5.474886050000000, 0.000000000000000 ] # c points: - symbol: S # 1 coordinates: [ 0.866786880000000, 0.399639360000000, 0.866786880000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.383213120000000, 0.383213120000000, 0.383213120000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.383213120000000, 0.383213120000000, 0.850360640000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.850360640000000, 0.383213120000000, 0.383213120000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.866786880000000, 0.866786880000000, 0.399639360000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.399639360000000, 0.866786880000000, 0.866786880000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.383213120000000, 0.850360640000000, 0.383213120000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.866786880000000, 0.866786880000000, 0.866786880000000 ] mass: 32.065000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 - symbol: Lu # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 13 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ -0.091326101663796, 0.091326101663796, 0.091326101663796 ] # a* - [ 0.091326101663796, -0.091326101663796, 0.091326101663796 ] # b* - [ 0.091326101663796, 0.091326101663796, -0.091326101663796 ] # c*unit_cell: lattice: - [ 10.949772100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.949772100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.949772100000001 ] # c points: - symbol: S # 1 coordinates: [ 0.133213120000000, 0.866786880000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.883213120000000, 0.883213120000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.116786880000000, 0.116786880000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.883213120000000, 0.116786880000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.633213120000000, 0.133213120000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.866786880000000, 0.133213120000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.616786880000000, 0.383213120000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.866786880000000, 0.366786880000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.133213120000000, 0.366786880000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.883213120000000, 0.383213120000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.116786880000000, 0.616786880000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.883213120000000, 0.616786880000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.633213120000000, 0.633213120000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.866786880000000, 0.633213120000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.616786880000000, 0.883213120000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.866786880000000, 0.866786880000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.633213120000000, 0.866786880000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.383213120000000, 0.883213120000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 19 coordinates: [ 0.616786880000000, 0.116786880000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.383213120000000, 0.116786880000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 21 coordinates: [ 0.133213120000000, 0.133213120000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.366786880000000, 0.133213120000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 23 coordinates: [ 0.116786880000000, 0.383213120000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.366786880000000, 0.366786880000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.633213120000000, 0.366786880000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.383213120000000, 0.383213120000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 27 coordinates: [ 0.616786880000000, 0.616786880000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 28 coordinates: [ 0.383213120000000, 0.616786880000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 29 coordinates: [ 0.133213120000000, 0.633213120000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 30 coordinates: [ 0.366786880000000, 0.633213120000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 31 coordinates: [ 0.116786880000000, 0.883213120000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 32 coordinates: [ 0.366786880000000, 0.866786880000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 40 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Lu # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 45 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 46 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 47 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 48 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 49 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 50 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 51 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 52 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 53 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 54 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 55 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 56 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 44supercell: lattice: - [ 10.949772100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.949772100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.949772100000001 ] # c points: - symbol: S # 1 coordinates: [ 0.133213120000000, 0.866786880000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.883213120000000, 0.883213120000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.116786880000000, 0.116786880000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.883213120000000, 0.116786880000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.633213120000000, 0.133213120000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.866786880000000, 0.133213120000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.616786880000000, 0.383213120000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.866786880000000, 0.366786880000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.133213120000000, 0.366786880000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.883213120000000, 0.383213120000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.116786880000000, 0.616786880000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.883213120000000, 0.616786880000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.633213120000000, 0.633213120000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.866786880000000, 0.633213120000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.616786880000000, 0.883213120000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.866786880000000, 0.866786880000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.633213120000000, 0.866786880000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.383213120000000, 0.883213120000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 19 coordinates: [ 0.616786880000000, 0.116786880000000, 0.883213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 20 coordinates: [ 0.383213120000000, 0.116786880000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 21 coordinates: [ 0.133213120000000, 0.133213120000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.366786880000000, 0.133213120000000, 0.633213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 23 coordinates: [ 0.116786880000000, 0.383213120000000, 0.116786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 24 coordinates: [ 0.366786880000000, 0.366786880000000, 0.866786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.633213120000000, 0.366786880000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.383213120000000, 0.383213120000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 27 coordinates: [ 0.616786880000000, 0.616786880000000, 0.383213120000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 28 coordinates: [ 0.383213120000000, 0.616786880000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 29 coordinates: [ 0.133213120000000, 0.633213120000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 30 coordinates: [ 0.366786880000000, 0.633213120000000, 0.133213120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 31 coordinates: [ 0.116786880000000, 0.883213120000000, 0.616786880000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 32 coordinates: [ 0.366786880000000, 0.866786880000000, 0.366786880000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 40 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Lu # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 45 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 46 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 47 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 48 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 49 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 50 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 51 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 52 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 53 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 54 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 55 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 56 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 44displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0739092600000000, 0.0158298900000000, -0.0158298900000000 ] - [ 0.0019947300000000, -0.0003769300000000, -0.0027276500000000 ] - [ -0.0007952000000000, -0.0004745900000000, -0.0003833700000000 ] - [ -0.0000338800000000, -0.0002178300000000, -0.0001380700000000 ] - [ 0.0007744500000000, 0.0002285700000000, 0.0000319100000000 ] - [ 0.0040011500000000, -0.0030177700000000, -0.0009314800000000 ] - [ 0.0002864700000000, -0.0001200100000000, 0.0001200100000000 ] - [ 0.0002078700000000, -0.0002270200000000, -0.0002936600000000 ] - [ -0.0003029900000000, -0.0002074200000000, 0.0002074200000000 ] - [ -0.0000338800000000, 0.0001380700000000, 0.0002178300000000 ] - [ -0.0007952000000000, 0.0003833700000000, 0.0004745900000000 ] - [ 0.0019947300000000, 0.0027276500000000, 0.0003769300000000 ] - [ 0.0007744500000000, -0.0000319100000000, -0.0002285700000000 ] - [ 0.0002078700000000, 0.0002936600000000, 0.0002270200000000 ] - [ 0.0078886000000000, 0.0005918000000000, -0.0005918000000000 ] - [ 0.0040011500000000, 0.0009314800000000, 0.0030177700000000 ] - [ 0.0015837700000000, -0.0002071600000000, 0.0001935300000000 ] - [ 0.0019947300000000, 0.0004658000000000, -0.0033847100000000 ] - [ 0.0006279500000000, 0.0002749600000000, -0.0002749600000000 ] - [ 0.0019947300000000, 0.0033847100000000, -0.0004658000000000 ] - [ -0.0006561400000000, -0.0009502600000000, 0.0009502600000000 ] - [ -0.0003938800000000, 0.0003066600000000, -0.0000478200000000 ] - [ 0.0002184300000000, 0.0006228800000000, 0.0001703900000000 ] - [ -0.0003938800000000, 0.0000478200000000, -0.0003066600000000 ] - [ 0.0015837700000000, -0.0001935300000000, 0.0002071600000000 ] - [ -0.0000408600000000, -0.0002707400000000, 0.0002167000000000 ] - [ 0.0006100100000000, -0.0001504000000000, 0.0001504000000000 ] - [ -0.0000408600000000, -0.0002167000000000, 0.0002707400000000 ] - [ -0.0023397200000000, -0.0001809900000000, 0.0001809900000000 ] - [ 0.0027976800000000, -0.0055144000000000, -0.0002141200000000 ] - [ 0.0002184300000000, -0.0001703900000000, -0.0006228800000000 ] - [ 0.0027976800000000, 0.0002141200000000, 0.0055144000000000 ] - [ 0.0109783600000000, -0.0107612600000000, 0.0107612600000000 ] - [ -0.0005918300000000, -0.0000100000000000, 0.0000100000000000 ] - [ 0.0003975300000000, 0.0001873700000000, -0.0001873700000000 ] - [ -0.0023395900000000, 0.0004944300000000, -0.0004944300000000 ] - [ -0.0011609200000000, -0.0012099300000000, -0.0008805300000000 ] - [ 0.0011374500000000, -0.0003893300000000, -0.0005858800000000 ] - [ -0.0011609200000000, 0.0008805300000000, 0.0012099300000000 ] - [ 0.0011374500000000, 0.0005858800000000, 0.0003893300000000 ] - [ 0.0006046400000000, 0.0000333700000000, -0.0003556200000000 ] - [ -0.0002947700000000, 0.0009495000000000, 0.0012246300000000 ] - [ 0.0049525300000000, -0.0001997000000000, 0.0010660600000000 ] - [ -0.0004726000000000, -0.0001143300000000, 0.0000068000000000 ] - [ 0.0049525300000000, -0.0010660600000000, 0.0001997000000000 ] - [ -0.0002947700000000, -0.0012246300000000, -0.0009495000000000 ] - [ 0.0006046400000000, 0.0003556200000000, -0.0000333700000000 ] - [ -0.0004726000000000, -0.0000068000000000, 0.0001143300000000 ] - [ -0.0033197600000000, -0.0018270000000000, -0.0002349300000000 ] - [ 0.0009134500000000, -0.0010882100000000, 0.0010882100000000 ] - [ -0.0033197600000000, 0.0002349300000000, 0.0018270000000000 ] - [ 0.0312597400000000, -0.0011895100000000, 0.0011895100000000 ] - [ -0.0005296400000000, 0.0000972900000000, -0.0000375900000000 ] - [ 0.0005534200000000, 0.0013223900000000, -0.0013223900000000 ] - [ -0.0005296400000000, 0.0000375900000000, -0.0000972900000000 ] - [ 0.0001721200000000, -0.0000055200000000, 0.0000055200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0721197900000000, -0.0164401700000000, 0.0164401700000000 ] - [ -0.0020364300000000, 0.0003438600000000, 0.0027281500000000 ] - [ 0.0008312800000000, 0.0004874800000000, 0.0003363800000000 ] - [ 0.0000088800000000, 0.0002560400000000, 0.0001797900000000 ] - [ -0.0008094700000000, -0.0002573500000000, -0.0000074900000000 ] - [ -0.0039701800000000, 0.0030122300000000, 0.0009139700000000 ] - [ -0.0002525400000000, 0.0000791100000000, -0.0000791100000000 ] - [ -0.0001633700000000, 0.0002633700000000, 0.0003362600000000 ] - [ 0.0002641900000000, 0.0002358900000000, -0.0002358900000000 ] - [ 0.0000088800000000, -0.0001797900000000, -0.0002560400000000 ] - [ 0.0008312800000000, -0.0003363800000000, -0.0004874800000000 ] - [ -0.0020364300000000, -0.0027281500000000, -0.0003438600000000 ] - [ -0.0008094700000000, 0.0000074900000000, 0.0002573500000000 ] - [ -0.0001633700000000, -0.0003362600000000, -0.0002633700000000 ] - [ -0.0077734800000000, -0.0006228300000000, 0.0006228300000000 ] - [ -0.0039701800000000, -0.0009139700000000, -0.0030122300000000 ] - [ -0.0016120300000000, 0.0002321200000000, -0.0002344700000000 ] - [ -0.0020287800000000, -0.0004964600000000, 0.0033171700000000 ] - [ -0.0005886300000000, -0.0002361100000000, 0.0002361100000000 ] - [ -0.0020287800000000, -0.0033171700000000, 0.0004964600000000 ] - [ 0.0006098600000000, 0.0009014000000000, -0.0009014000000000 ] - [ 0.0004201800000000, -0.0003345600000000, 0.0000085000000000 ] - [ -0.0001788700000000, -0.0006061200000000, -0.0001336800000000 ] - [ 0.0004201800000000, -0.0000085000000000, 0.0003345600000000 ] - [ -0.0016120300000000, 0.0002344700000000, -0.0002321200000000 ] - [ 0.0000007000000000, 0.0002362600000000, -0.0002559900000000 ] - [ -0.0005878200000000, 0.0001774200000000, -0.0001774200000000 ] - [ 0.0000007000000000, 0.0002559900000000, -0.0002362600000000 ] - [ 0.0022968900000000, 0.0001844300000000, -0.0001844300000000 ] - [ -0.0027370400000000, 0.0054115200000000, 0.0001616500000000 ] - [ -0.0001788700000000, 0.0001336800000000, 0.0006061200000000 ] - [ -0.0027370400000000, -0.0001616500000000, -0.0054115200000000 ] - [ -0.0111989700000000, 0.0111914700000000, -0.0111914700000000 ] - [ 0.0005825900000000, 0.0000104200000000, -0.0000104200000000 ] - [ -0.0004157200000000, -0.0001912200000000, 0.0001912200000000 ] - [ 0.0023317800000000, -0.0004838300000000, 0.0004838300000000 ] - [ 0.0011576800000000, 0.0011971500000000, 0.0008755100000000 ] - [ -0.0011214400000000, 0.0003893300000000, 0.0005819900000000 ] - [ 0.0011576800000000, -0.0008755100000000, -0.0011971500000000 ] - [ -0.0011214400000000, -0.0005819900000000, -0.0003893300000000 ] - [ -0.0006033300000000, -0.0000265500000000, 0.0003507500000000 ] - [ 0.0002795000000000, -0.0009539300000000, -0.0012296200000000 ] - [ -0.0049209100000000, 0.0002162000000000, -0.0011965100000000 ] - [ 0.0004512300000000, 0.0001131300000000, -0.0000102600000000 ] - [ -0.0049209100000000, 0.0011965100000000, -0.0002162000000000 ] - [ 0.0002795000000000, 0.0012296200000000, 0.0009539300000000 ] - [ -0.0006033300000000, -0.0003507500000000, 0.0000265500000000 ] - [ 0.0004512300000000, 0.0000102600000000, -0.0001131300000000 ] - [ 0.0033127200000000, 0.0018072300000000, 0.0002345500000000 ] - [ -0.0008955800000000, 0.0010822400000000, -0.0010822400000000 ] - [ 0.0033127200000000, -0.0002345500000000, -0.0018072300000000 ] - [ -0.0293982400000000, 0.0012169800000000, -0.0012169800000000 ] - [ 0.0005260400000000, -0.0000889200000000, 0.0000403800000000 ] - [ -0.0005395200000000, -0.0013135000000000, 0.0013135000000000 ] - [ 0.0005260400000000, -0.0000403800000000, 0.0000889200000000 ] - [ -0.0001673400000000, 0.0000033000000000, -0.0000033000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0112078100000000, -0.0111997600000000, 0.0111997600000000 ] - [ 0.0011600100000000, -0.0005530500000000, -0.0004591000000000 ] - [ 0.0011021700000000, -0.0006113700000000, 0.0005179700000000 ] - [ 0.0011600100000000, 0.0005530500000000, 0.0004591000000000 ] - [ -0.0011307600000000, -0.0001608300000000, 0.0008490600000000 ] - [ 0.0109680800000000, -0.0107530500000000, -0.0107530500000000 ] - [ -0.0006147500000000, 0.0000174900000000, -0.0000174900000000 ] - [ 0.0003759600000000, 0.0011704000000000, 0.0011704000000000 ] - [ 0.0004374200000000, -0.0012362100000000, 0.0012362100000000 ] - [ 0.0011600100000000, -0.0004591000000000, -0.0005530500000000 ] - [ 0.0011021700000000, -0.0005179700000000, 0.0006113700000000 ] - [ 0.0011600100000000, 0.0004591000000000, 0.0005530500000000 ] - [ -0.0011307600000000, -0.0008490600000000, 0.0001608300000000 ] - [ 0.0003759600000000, -0.0011704000000000, -0.0011704000000000 ] - [ -0.0023586500000000, -0.0003592400000000, 0.0003592400000000 ] - [ 0.0109680800000000, 0.0107530500000000, 0.0107530500000000 ] - [ -0.0011307600000000, 0.0001608300000000, -0.0008490600000000 ] - [ -0.0023075900000000, 0.0004185000000000, 0.0004185000000000 ] - [ -0.0023586500000000, 0.0003592400000000, -0.0003592400000000 ] - [ -0.0023075900000000, -0.0004185000000000, -0.0004185000000000 ] - [ 0.0112078100000000, 0.0111997600000000, -0.0111997600000000 ] - [ -0.0011866000000000, 0.0002176000000000, 0.0009065800000000 ] - [ 0.0011021700000000, 0.0005179700000000, -0.0006113700000000 ] - [ -0.0011866000000000, -0.0009065800000000, -0.0002176000000000 ] - [ -0.0011307600000000, 0.0008490600000000, -0.0001608300000000 ] - [ -0.0005588100000000, 0.0000383000000000, 0.0000383000000000 ] - [ -0.0006147500000000, -0.0000174900000000, 0.0000174900000000 ] - [ -0.0005588100000000, -0.0000383000000000, -0.0000383000000000 ] - [ 0.0004374200000000, 0.0012362100000000, -0.0012362100000000 ] - [ -0.0011866000000000, 0.0009065800000000, 0.0002176000000000 ] - [ 0.0011021700000000, 0.0006113700000000, -0.0005179700000000 ] - [ -0.0011866000000000, -0.0002176000000000, -0.0009065800000000 ] - [ -0.0544551600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002362400000000, -0.0005454600000000, 0.0005454600000000 ] - [ -0.0022059300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002362400000000, 0.0005454600000000, -0.0005454600000000 ] - [ 0.0012575600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002346300000000, 0.0005471800000000, 0.0005471800000000 ] - [ 0.0012575600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002346300000000, -0.0005471800000000, -0.0005471800000000 ] - [ -0.0012791100000000, -0.0007499100000000, -0.0049496800000000 ] - [ -0.0012880200000000, 0.0007650300000000, -0.0049507500000000 ] - [ -0.0012791100000000, 0.0007499100000000, 0.0049496800000000 ] - [ -0.0012880200000000, -0.0007650300000000, 0.0049507500000000 ] - [ -0.0012791100000000, -0.0049496800000000, -0.0007499100000000 ] - [ -0.0012880200000000, 0.0049507500000000, -0.0007650300000000 ] - [ -0.0012791100000000, 0.0049496800000000, 0.0007499100000000 ] - [ -0.0012880200000000, -0.0049507500000000, 0.0007650300000000 ] - [ 0.0064337600000000, -0.0002762600000000, -0.0002762600000000 ] - [ 0.0064308000000000, 0.0002956000000000, -0.0002956000000000 ] - [ 0.0064337600000000, 0.0002762600000000, 0.0002762600000000 ] - [ 0.0064308000000000, -0.0002956000000000, 0.0002956000000000 ] - [ 0.0009235900000000, 0.0002375000000000, 0.0002375000000000 ] - [ 0.0009091400000000, -0.0002305200000000, 0.0002305200000000 ] - [ 0.0009235900000000, -0.0002375000000000, -0.0002375000000000 ] - [ 0.0009091400000000, 0.0002305200000000, -0.0002305200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006181300000000, -0.0001328600000000, -0.0002219200000000 ] - [ 0.0005540500000000, -0.0012992400000000, -0.0012992400000000 ] - [ 0.0049140800000000, 0.0001980000000000, -0.0010912300000000 ] - [ 0.0293824900000000, -0.0011774900000000, -0.0011774900000000 ] - [ -0.0033054900000000, -0.0003405400000000, -0.0000159900000000 ] - [ -0.0004783100000000, 0.0000427500000000, -0.0017936100000000 ] - [ -0.0033256500000000, 0.0000014300000000, -0.0003662700000000 ] - [ -0.0003056600000000, 0.0010671400000000, -0.0009619700000000 ] - [ 0.0049576500000000, -0.0013164900000000, 0.0002172700000000 ] - [ 0.0009115600000000, 0.0012369900000000, 0.0012369900000000 ] - [ 0.0005882300000000, -0.0002481300000000, -0.0000966300000000 ] - [ 0.0001821000000000, 0.0000793300000000, 0.0000793300000000 ] - [ -0.0005145200000000, -0.0000261900000000, -0.0000171100000000 ] - [ -0.0004783100000000, -0.0017936100000000, 0.0000427500000000 ] - [ -0.0005363900000000, 0.0000072200000000, -0.0000526600000000 ] - [ -0.0003056600000000, -0.0009619700000000, 0.0010671400000000 ] - [ -0.0033054900000000, -0.0000159900000000, -0.0003405400000000 ] - [ -0.0002691300000000, 0.0011032400000000, -0.0009421100000000 ] - [ -0.0033256500000000, -0.0003662700000000, 0.0000014300000000 ] - [ -0.0004482600000000, 0.0000160600000000, -0.0018404900000000 ] - [ 0.0049576500000000, 0.0002172700000000, -0.0013164900000000 ] - [ 0.0312800900000000, -0.0010855200000000, -0.0010855200000000 ] - [ 0.0005882300000000, -0.0000966300000000, -0.0002481300000000 ] - [ 0.0005406800000000, -0.0013368600000000, -0.0013368600000000 ] - [ -0.0005145200000000, -0.0000171100000000, -0.0000261900000000 ] - [ -0.0002691300000000, -0.0009421100000000, 0.0011032400000000 ] - [ -0.0005363900000000, -0.0000526600000000, 0.0000072200000000 ] - [ -0.0004482600000000, -0.0018404900000000, 0.0000160600000000 ] - [ 0.0006181300000000, -0.0002219200000000, -0.0001328600000000 ] - [ 0.0001605800000000, 0.0001035100000000, 0.0001035100000000 ] - [ 0.0049140800000000, -0.0010912300000000, 0.0001980000000000 ] - [ 0.0008984700000000, 0.0012194000000000, 0.0012194000000000 ] - [ -0.0012689700000000, -0.0007541500000000, -0.0002876700000000 ] - [ 0.0063989700000000, -0.0049374500000000, -0.0049374500000000 ] - [ -0.0012689700000000, -0.0002876700000000, -0.0007541500000000 ] - [ 0.0009111900000000, 0.0002342800000000, 0.0002342800000000 ] - [ 0.0064540500000000, -0.0049632900000000, -0.0049632900000000 ] - [ -0.0012947700000000, -0.0007657900000000, -0.0002766400000000 ] - [ 0.0009137900000000, 0.0002355600000000, 0.0002355600000000 ] - [ -0.0012947700000000, -0.0002766400000000, -0.0007657900000000 ] - [ -0.0902153900000000, -0.0084530800000000, -0.0084530800000000 ] - [ 0.0034276500000000, -0.0002351800000000, 0.0146248300000000 ] - [ -0.0023715900000000, 0.0002525100000000, 0.0002525100000000 ] - [ 0.0034276500000000, 0.0146248300000000, -0.0002351800000000 ] - [ -0.0008477300000000, -0.0000650500000000, -0.0000650500000000 ] - [ 0.0000612900000000, -0.0003465200000000, 0.0001697900000000 ] - [ -0.0023655200000000, 0.0002159600000000, 0.0002159600000000 ] - [ 0.0000612900000000, 0.0001697900000000, -0.0003465200000000 ] - [ 0.0007911000000000, -0.0000649700000000, -0.0005553700000000 ] - [ 0.0034472400000000, -0.0002328000000000, 0.0147590900000000 ] - [ 0.0014987300000000, 0.0003411100000000, 0.0003495100000000 ] - [ 0.0000491700000000, 0.0001728500000000, -0.0003465700000000 ] - [ 0.0007911000000000, -0.0005553700000000, -0.0000649700000000 ] - [ 0.0000491700000000, -0.0003465700000000, 0.0001728500000000 ] - [ 0.0014987300000000, 0.0003495100000000, 0.0003411100000000 ] - [ 0.0034472400000000, 0.0147590900000000, -0.0002328000000000 ]