# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8a9dbe4-a70f-4df2-8222-7e668ce9a086/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 Cd4SiSe6 / Cc (9) / materials id 17791](https://mdr.nims.go.jp/datasets/b31b6c23-60fa-4134-89ac-92ff7cc45f0d) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.392822870000000, -3.673603270000000, 0.009057230000000 ] # a - [ 6.392822870000000, 3.673603270000000, 0.009057230000000 ] # b - [ -4.408825420000000, 0.000000000000000, 11.986936869999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.677619550000000, 0.142704930000000, 0.603913360000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.142704930000000, 0.677619550000000, 0.103913360000000 ] mass: 28.085500 - symbol: Se # 3 coordinates: [ 0.557836040000000, 0.023581140000000, 0.233900020000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.023581140000000, 0.557836040000000, 0.733900020000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.002231050000000, 0.973883910000000, 0.554679580000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.973883910000000, 0.002231050000000, 0.054679580000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.968771430000000, 0.476574090000000, 0.058244870000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.476574090000000, 0.968771430000000, 0.558244870000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.704245280000000, 0.270261420000000, 0.790604630000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.270261420000000, 0.704245280000000, 0.290604630000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.417124310000000, 0.915135270000000, 0.854265300000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.915135270000000, 0.417124310000000, 0.354265300000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.469645640000000, 0.429286440000000, 0.515236060000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.429286440000000, 0.469645640000000, 0.015236060000000 ] mass: 78.960000 - symbol: Cd # 15 coordinates: [ 0.276832430000000, 0.673471470000000, 0.689326550000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.673471470000000, 0.276832430000000, 0.189326550000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.773327900000000, 0.918397040000000, 0.847886210000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.918397040000000, 0.773327900000000, 0.347886210000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.551870910000000, 0.765552770000000, 0.041020230000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.765552770000000, 0.551870910000000, 0.541020230000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.080337900000000, 0.290909180000000, 0.856723200000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.290909180000000, 0.080337900000000, 0.356723200000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.078171974737955, -0.136106150624153, 0.028751848207264 ] # a* - [ 0.078171974737955, 0.136106150624153, 0.028751848207264 ] # b* - [ -0.000118132190473, 0.000000000000000, 0.083380699058918 ] # c*unit_cell: lattice: - [ 12.785645740000000, 0.000000000000000, 0.018114460000000 ] # a - [ 0.000000000000000, 7.347206540000000, 0.000000000000000 ] # b - [ -4.408825420000000, 0.000000000000000, 11.986936869999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.410162240000000, 0.732542690000000, 0.603913360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.410162240000000, 0.267457310000000, 0.103913360000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.910162240000000, 0.232542690000000, 0.603913360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.910162240000000, 0.767457310000000, 0.103913360000000 ] mass: 28.085500 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.290708590000000, 0.732872550000000, 0.233900020000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.790708590000000, 0.767127450000000, 0.733900020000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.488057480000000, 0.485826430000000, 0.554679580000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.488057480000000, 0.514173570000000, 0.054679580000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.222672760000000, 0.253901330000000, 0.058244870000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.722672760000000, 0.246098670000000, 0.558244870000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.487253350000000, 0.783008070000000, 0.790604630000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.487253350000000, 0.216991930000000, 0.290604630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.666129790000000, 0.249005480000000, 0.854265300000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.666129790000000, 0.750994520000000, 0.354265300000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.449466040000000, 0.979820400000000, 0.515236060000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.449466040000000, 0.020179600000000, 0.015236060000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.790708590000000, 0.232872550000000, 0.233900020000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 18 coordinates: [ 0.290708590000000, 0.267127450000000, 0.733900020000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 19 coordinates: [ 0.988057480000000, 0.985826430000000, 0.554679580000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 20 coordinates: [ 0.988057480000000, 0.014173570000000, 0.054679580000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 21 coordinates: [ 0.722672760000000, 0.753901330000000, 0.058244870000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 22 coordinates: [ 0.222672760000000, 0.746098670000000, 0.558244870000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 23 coordinates: [ 0.987253350000000, 0.283008070000000, 0.790604630000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 24 coordinates: [ 0.987253350000000, 0.716991930000000, 0.290604630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 25 coordinates: [ 0.166129790000000, 0.749005480000000, 0.854265300000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 26 coordinates: [ 0.166129790000000, 0.250994520000000, 0.354265300000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 27 coordinates: [ 0.949466040000000, 0.479820400000000, 0.515236060000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 28 coordinates: [ 0.949466040000000, 0.520179600000000, 0.015236060000000 ] mass: 78.960000 reduced_to: 16 - symbol: Cd # 29 coordinates: [ 0.475151950000000, 0.198319520000000, 0.689326550000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.475151950000000, 0.801680480000000, 0.189326550000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.845862470000000, 0.072534570000000, 0.847886210000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.345862470000000, 0.427465430000000, 0.347886210000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.158711840000000, 0.606840930000000, 0.041020230000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.658711840000000, 0.893159070000000, 0.541020230000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.685623540000000, 0.605285640000000, 0.856723200000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.185623540000000, 0.894714360000000, 0.356723200000000 ] mass: 112.411000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.975151950000000, 0.698319520000000, 0.689326550000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 38 coordinates: [ 0.975151950000000, 0.301680480000000, 0.189326550000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 39 coordinates: [ 0.345862470000000, 0.572534570000000, 0.847886210000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 40 coordinates: [ 0.845862470000000, 0.927465430000000, 0.347886210000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 41 coordinates: [ 0.658711840000000, 0.106840930000000, 0.041020230000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 42 coordinates: [ 0.158711840000000, 0.393159070000000, 0.541020230000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 43 coordinates: [ 0.185623540000000, 0.105285640000000, 0.856723200000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 44 coordinates: [ 0.685623540000000, 0.394714360000000, 0.356723200000000 ] mass: 112.411000 reduced_to: 36supercell: lattice: - [ 12.785645740000000, 0.000000000000000, 0.018114460000000 ] # a - [ 0.000000000000000, 14.694413080000000, 0.000000000000000 ] # b - [ -4.408825420000000, 0.000000000000000, 11.986936869999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.410162240000000, 0.366271345000000, 0.603913360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.410162240000000, 0.866271345000000, 0.603913360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.410162240000000, 0.133728655000000, 0.103913360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.410162240000000, 0.633728655000000, 0.103913360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.910162240000000, 0.116271345000000, 0.603913360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.910162240000000, 0.616271345000000, 0.603913360000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.910162240000000, 0.383728655000000, 0.103913360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.910162240000000, 0.883728655000000, 0.103913360000000 ] mass: 28.085500 reduced_to: 3 - symbol: Se # 9 coordinates: [ 0.290708590000000, 0.366436275000000, 0.233900020000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.290708590000000, 0.866436275000000, 0.233900020000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.790708590000000, 0.383563725000000, 0.733900020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.790708590000000, 0.883563725000000, 0.733900020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.488057480000000, 0.242913215000000, 0.554679580000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.488057480000000, 0.742913215000000, 0.554679580000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.488057480000000, 0.257086785000000, 0.054679580000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.488057480000000, 0.757086785000000, 0.054679580000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.222672760000000, 0.126950665000000, 0.058244870000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.222672760000000, 0.626950665000000, 0.058244870000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.722672760000000, 0.123049335000000, 0.558244870000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.722672760000000, 0.623049335000000, 0.558244870000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.487253350000000, 0.391504035000000, 0.790604630000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.487253350000000, 0.891504035000000, 0.790604630000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.487253350000000, 0.108495965000000, 0.290604630000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.487253350000000, 0.608495965000000, 0.290604630000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.666129790000000, 0.124502740000000, 0.854265300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.666129790000000, 0.624502740000000, 0.854265300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.666129790000000, 0.375497260000000, 0.354265300000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.666129790000000, 0.875497260000000, 0.354265300000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.449466040000000, 0.489910200000000, 0.515236060000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.449466040000000, 0.989910200000000, 0.515236060000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.449466040000000, 0.010089800000000, 0.015236060000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.449466040000000, 0.510089800000000, 0.015236060000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.790708590000000, 0.116436275000000, 0.233900020000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 34 coordinates: [ 0.790708590000000, 0.616436275000000, 0.233900020000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 35 coordinates: [ 0.290708590000000, 0.133563725000000, 0.733900020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 36 coordinates: [ 0.290708590000000, 0.633563725000000, 0.733900020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 37 coordinates: [ 0.988057480000000, 0.492913215000000, 0.554679580000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 38 coordinates: [ 0.988057480000000, 0.992913215000000, 0.554679580000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 39 coordinates: [ 0.988057480000000, 0.007086785000000, 0.054679580000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 40 coordinates: [ 0.988057480000000, 0.507086785000000, 0.054679580000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 41 coordinates: [ 0.722672760000000, 0.376950665000000, 0.058244870000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 42 coordinates: [ 0.722672760000000, 0.876950665000000, 0.058244870000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 43 coordinates: [ 0.222672760000000, 0.373049335000000, 0.558244870000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 44 coordinates: [ 0.222672760000000, 0.873049335000000, 0.558244870000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 45 coordinates: [ 0.987253350000000, 0.141504035000000, 0.790604630000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 46 coordinates: [ 0.987253350000000, 0.641504035000000, 0.790604630000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 47 coordinates: [ 0.987253350000000, 0.358495965000000, 0.290604630000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 48 coordinates: [ 0.987253350000000, 0.858495965000000, 0.290604630000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 49 coordinates: [ 0.166129790000000, 0.374502740000000, 0.854265300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.166129790000000, 0.874502740000000, 0.854265300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 51 coordinates: [ 0.166129790000000, 0.125497260000000, 0.354265300000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.166129790000000, 0.625497260000000, 0.354265300000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 53 coordinates: [ 0.949466040000000, 0.239910200000000, 0.515236060000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.949466040000000, 0.739910200000000, 0.515236060000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 55 coordinates: [ 0.949466040000000, 0.260089800000000, 0.015236060000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.949466040000000, 0.760089800000000, 0.015236060000000 ] mass: 78.960000 reduced_to: 31 - symbol: Cd # 57 coordinates: [ 0.475151950000000, 0.099159760000000, 0.689326550000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.475151950000000, 0.599159760000000, 0.689326550000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.475151950000000, 0.400840240000000, 0.189326550000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 60 coordinates: [ 0.475151950000000, 0.900840240000000, 0.189326550000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 61 coordinates: [ 0.845862470000000, 0.036267285000000, 0.847886210000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.845862470000000, 0.536267285000000, 0.847886210000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.345862470000000, 0.213732715000000, 0.347886210000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 64 coordinates: [ 0.345862470000000, 0.713732715000000, 0.347886210000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 65 coordinates: [ 0.158711840000000, 0.303420465000000, 0.041020230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.158711840000000, 0.803420465000000, 0.041020230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.658711840000000, 0.446579535000000, 0.541020230000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 68 coordinates: [ 0.658711840000000, 0.946579535000000, 0.541020230000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 69 coordinates: [ 0.685623540000000, 0.302642820000000, 0.856723200000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.685623540000000, 0.802642820000000, 0.856723200000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.185623540000000, 0.447357180000000, 0.356723200000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 72 coordinates: [ 0.185623540000000, 0.947357180000000, 0.356723200000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 73 coordinates: [ 0.975151950000000, 0.349159760000000, 0.689326550000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 74 coordinates: [ 0.975151950000000, 0.849159760000000, 0.689326550000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 75 coordinates: [ 0.975151950000000, 0.150840240000000, 0.189326550000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 76 coordinates: [ 0.975151950000000, 0.650840240000000, 0.189326550000000 ] mass: 112.411000 reduced_to: 59 - symbol: Cd # 77 coordinates: [ 0.345862470000000, 0.286267285000000, 0.847886210000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 78 coordinates: [ 0.345862470000000, 0.786267285000000, 0.847886210000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 79 coordinates: [ 0.845862470000000, 0.463732715000000, 0.347886210000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 80 coordinates: [ 0.845862470000000, 0.963732715000000, 0.347886210000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 81 coordinates: [ 0.658711840000000, 0.053420465000000, 0.041020230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.658711840000000, 0.553420465000000, 0.041020230000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.158711840000000, 0.196579535000000, 0.541020230000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 84 coordinates: [ 0.158711840000000, 0.696579535000000, 0.541020230000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 85 coordinates: [ 0.185623540000000, 0.052642820000000, 0.856723200000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 86 coordinates: [ 0.185623540000000, 0.552642820000000, 0.856723200000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 87 coordinates: [ 0.685623540000000, 0.197357180000000, 0.356723200000000 ] mass: 112.411000 reduced_to: 71 - symbol: Cd # 88 coordinates: [ 0.685623540000000, 0.697357180000000, 0.356723200000000 ] mass: 112.411000 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0099999899636731, 0.0000000000000000, 0.0000141677958142 ] forces: - 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