# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27d579e2-17df-4e7c-88e4-7fa6f67aee01/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 CdI2 / P3m1 (156) / materials id 582084](https://mdr.nims.go.jp/datasets/ee47b516-75f9-4762-858b-0c0f402376a2) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221812840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110906410000000, 3.656197170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 123.294910040000005 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402810220000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458345860000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124994540000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.680536820000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.847227660000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902775670000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.569425840000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736114220000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958316790000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513880220000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624988930000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236102040000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013866610000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.347257150000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291675940000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791681220000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.180539500000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.069430780000000 ] mass: 112.411000 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111167560000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916607180000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444519730000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361088530000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277850420000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805511850000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777857470000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083263120000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305506430000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222274380000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138825040000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666712530000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833402650000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027699330000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861059120000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166713000000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638816680000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194370720000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472177470000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694366470000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055604350000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000040960000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416640090000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555599190000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722288730000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972148000000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.388984310000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944491920000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527711070000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333432680000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749943370000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583255340000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500054900000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249931430000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.888950340000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611163570000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236865071451154, 0.136754112096025, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273508225487741, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.008110634897058 ] # c*unit_cell: lattice: - [ 4.221812840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110906410000000, 3.656197170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 123.294910040000005 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402810220000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458345860000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124994540000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.680536820000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.847227660000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902775670000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.569425840000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736114220000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958316790000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513880220000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624988930000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236102040000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013866610000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.347257150000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291675940000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791681220000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.180539500000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.069430780000000 ] mass: 112.411000 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111167560000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916607180000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444519730000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361088530000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277850420000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805511850000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777857470000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083263120000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305506430000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222274380000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138825040000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666712530000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833402650000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027699330000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861059120000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166713000000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638816680000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194370720000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472177470000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694366470000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055604350000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000040960000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416640090000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555599190000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722288730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972148000000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.388984310000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944491920000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527711070000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333432680000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749943370000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583255340000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500054900000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249931430000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.888950340000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611163570000000 ] mass: 126.904470 reduced_to: 54supercell: lattice: - [ 4.221812840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110906410000000, 3.656197170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 123.294910040000005 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402810220000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458345860000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124994540000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.680536820000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.847227660000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902775670000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.569425840000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736114220000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958316790000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513880220000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624988930000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236102040000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013866610000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.347257150000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291675940000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791681220000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.180539500000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.069430780000000 ] mass: 112.411000 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111167560000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916607180000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444519730000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361088530000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277850420000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805511850000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777857470000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083263120000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305506430000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222274380000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138825040000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666712530000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833402650000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027699330000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861059120000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166713000000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.638816680000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.194370720000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472177470000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.694366470000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055604350000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000040960000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416640090000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555599190000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722288730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972148000000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.388984310000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.944491920000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527711070000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333432680000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749943370000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583255340000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500054900000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249931430000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.888950340000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.611163570000000 ] mass: 126.904470 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0214123400000000, -0.0000005300000000, -0.0004529400000000 ] - [ 0.0000321200000000, 0.0000001000000000, 0.0000268400000000 ] - [ -0.0000020500000000, 0.0000003800000000, -0.0008124800000000 ] - [ -0.0000020400000000, 0.0000004000000000, 0.0002468400000000 ] - [ -0.0000006700000000, -0.0000000500000000, 0.0005344300000000 ] - [ -0.0000036300000000, 0.0000003600000000, 0.0007659100000000 ] - [ -0.0000038000000000, 0.0000004800000000, 0.0002687600000000 ] - [ -0.0000040000000000, 0.0000003500000000, -0.0000441200000000 ] - [ -0.0000005700000000, -0.0000001200000000, 0.0002378800000000 ] - [ -0.0000013400000000, -0.0000001200000000, -0.0002175400000000 ] - [ -0.0000040300000000, 0.0000003800000000, -0.0004796600000000 ] - [ -0.0000038400000000, 0.0000004700000000, -0.0002367100000000 ] - 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