# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ee6e3de-4840-43d1-9836-7354fb306cd9/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 571091](https://mdr.nims.go.jp/datasets/56e2eb4b-a401-456e-bbba-fc7ce73941ed) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221866590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110933300000000, 3.656243720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.953991360000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892889630000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321451740000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464271930000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607101920000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.178552860000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035700160000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750004850000000 ] mass: 112.411000 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285907300000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142999730000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071262160000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571549980000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.214112660000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357010770000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428724740000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642660420000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000153690000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785562450000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928449310000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857345820000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499832380000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714455490000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236862055842461, 0.136752371962860, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273504743277891, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020853321520055 ] # c*unit_cell: lattice: - [ 4.221866590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110933300000000, 3.656243720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.953991360000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892889630000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321451740000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464271930000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607101920000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.178552860000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035700160000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750004850000000 ] mass: 112.411000 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285907300000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142999730000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071262160000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571549980000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.214112660000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357010770000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428724740000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642660420000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000153690000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785562450000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928449310000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857345820000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499832380000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714455490000000 ] mass: 126.904470 reduced_to: 21supercell: lattice: - [ 8.443733180000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221866600000000, 7.312487440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 47.953991360000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892889630000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.892889630000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.892889630000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.892889630000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321451740000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.321451740000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.321451740000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.321451740000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.464271930000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.464271930000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.464271930000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.464271930000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607101920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.607101920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.607101920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.607101920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.178552860000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.178552860000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.178552860000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.178552860000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.035700160000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.035700160000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.035700160000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.035700160000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750004850000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750004850000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750004850000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750004850000000 ] mass: 112.411000 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.285907300000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.285907300000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.285907300000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.285907300000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.142999730000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.142999730000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.142999730000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.142999730000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.071262160000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.071262160000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.071262160000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.071262160000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571549980000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571549980000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571549980000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571549980000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.214112660000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.214112660000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.214112660000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.214112660000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.357010770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.357010770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.357010770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.357010770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428724740000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428724740000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428724740000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.428724740000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.642660420000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.642660420000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.642660420000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.642660420000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000153690000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000153690000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000153690000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000153690000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.785562450000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.785562450000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.785562450000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.785562450000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.928449310000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.928449310000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.928449310000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.928449310000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.857345820000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.857345820000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.857345820000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.857345820000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.499832380000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.499832380000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.499832380000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.499832380000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.714455490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.714455490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.714455490000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.714455490000000 ] mass: 126.904470 reduced_to: 81born_effective_charge:- # 1 (Cd) - [ 3.021630420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021630410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681893790000000 ]- # 2 (Cd) - [ 3.021543270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021543270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682270990000000 ]- # 3 (Cd) - [ 3.017272010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017272010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683554220000000 ]- # 4 (Cd) - [ 3.034589640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034589640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691419250000000 ]- # 5 (Cd) - [ 3.034584890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034584890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690946990000000 ]- # 6 (Cd) - [ 3.017197090000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.017197100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.683244490000000 ]- # 7 (Cd) - [ 3.039005830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039005830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690142400000000 ]- # 8 (I) - [ -1.531095340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.531095330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844230550000000 ]- # 9 (I) - [ -1.502726830000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502726820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834646610000000 ]- # 10 (I) - [ -1.501921250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501921250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848498140000000 ]- # 11 (I) - [ -1.502805420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502805420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834642190000000 ]- # 12 (I) - [ -1.521450590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.521450580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848280240000000 ]- # 13 (I) - [ -1.501106010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501106020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846458330000000 ]- # 14 (I) - [ -1.514196800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514196800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834863990000000 ]- # 15 (I) - [ -1.521234120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.521234120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848338970000000 ]- # 16 (I) - [ -1.514290620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514290620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834631030000000 ]- # 17 (I) - [ -1.520755560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520755560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846396100000000 ]- # 18 (I) - [ -1.501012590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.501012580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846360300000000 ]- # 19 (I) - [ -1.531278150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.531278150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.843713790000000 ]- # 20 (I) - [ -1.501876320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501876320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848309710000000 ]- # 21 (I) - [ -1.520073570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520073570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844102200000000 ]dielectric_constant: - [ 6.042678260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.042678260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.842501990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0337005500000000, -0.0000005600000000, 0.0002549900000000 ] - [ 0.0114417200000000, 0.0000008600000000, 0.0002419100000000 ] - 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