# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f161c92f-ed84-4faa-8c31-f7697e39f899/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 KCdF3 / Pm-3m (221) / materials id 10175](https://mdr.nims.go.jp/datasets/6ae038a7-613f-49ce-a161-5afe3ef2a863) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.400751860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.400751860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.400751860000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Cd # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.227233898163938, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227233898163938, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.227233898163938 ] # c*unit_cell: lattice: - [ 4.400751860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.400751860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.400751860000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5supercell: lattice: - [ 13.202255579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.202255579999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.202255579999999 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: K # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: Cd # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 112.411000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.745198140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.874135420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.874135420000000 ]- # 2 (F) - [ -0.874135420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.745198140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.874135420000000 ]- # 3 (F) - [ -0.874135420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.874135420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.745198140000000 ]- # 4 (K) - [ 1.193918330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.193918330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.193918330000000 ]- # 5 (Cd) - [ 2.299550650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.299550650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.299550650000000 ]dielectric_constant: - [ 2.341585620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.341585620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.341585620000000 ]displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0062687000000000, 0.0000000000000000 ] - [ 0.0000601500000000, -0.0005249300000000, 0.0000000000000000 ] - [ -0.0000601500000000, -0.0005249300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011657900000000, 0.0000000000000000 ] - [ 0.0005911900000000, 0.0002920500000000, 0.0000000000000000 ] - [ -0.0005911900000000, 0.0002920500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012155100000000, 0.0000000000000000 ] - [ -0.0004439800000000, 0.0002842400000000, 0.0000000000000000 ] - [ 0.0004439800000000, 0.0002842400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005303800000000, -0.0000092100000000 ] - [ 0.0000716000000000, -0.0001493700000000, 0.0000033600000000 ] - [ -0.0000716000000000, -0.0001493700000000, 0.0000033600000000 ] - [ 0.0000000000000000, 0.0002769900000000, 0.0002577900000000 ] - [ 0.0002005100000000, 0.0000724100000000, 0.0000548500000000 ] - [ -0.0002005100000000, 0.0000724100000000, 0.0000548500000000 ] - [ 0.0000000000000000, 0.0002928800000000, -0.0002727500000000 ] - [ -0.0000419200000000, 0.0000766000000000, -0.0000584600000000 ] - [ 0.0000419200000000, 0.0000766000000000, -0.0000584600000000 ] - [ 0.0000000000000000, -0.0005303800000000, 0.0000092100000000 ] - [ 0.0000716000000000, -0.0001493700000000, -0.0000033600000000 ] - [ -0.0000716000000000, -0.0001493700000000, -0.0000033600000000 ] - [ 0.0000000000000000, 0.0002769900000000, -0.0002577900000000 ] - [ 0.0002005100000000, 0.0000724100000000, -0.0000548500000000 ] - [ -0.0002005100000000, 0.0000724100000000, -0.0000548500000000 ] - [ 0.0000000000000000, 0.0002928800000000, 0.0002727500000000 ] - [ -0.0000419200000000, 0.0000766000000000, 0.0000584600000000 ] - [ 0.0000419200000000, 0.0000766000000000, 0.0000584600000000 ] - [ -0.0033673800000000, 0.0022907700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002171000000000, 0.0000000000000000 ] - [ 0.0033673800000000, 0.0022907700000000, 0.0000000000000000 ] - [ 0.0034009700000000, 0.0023403800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001341100000000, 0.0000000000000000 ] - [ -0.0034009700000000, 0.0023403800000000, 0.0000000000000000 ] - [ 0.0000087600000000, 0.0008954700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003488800000000, 0.0000000000000000 ] - [ -0.0000087600000000, 0.0008954700000000, 0.0000000000000000 ] - [ -0.0002025700000000, -0.0002340600000000, -0.0002451100000000 ] - [ 0.0000000000000000, -0.0001094400000000, -0.0000516200000000 ] - [ 0.0002025700000000, -0.0002340600000000, -0.0002451100000000 ] - [ 0.0001833400000000, -0.0001652300000000, 0.0002414100000000 ] - [ 0.0000000000000000, -0.0000255000000000, 0.0000350000000000 ] - [ -0.0001833400000000, -0.0001652300000000, 0.0002414100000000 ] - [ -0.0000036200000000, 0.0003778800000000, 0.0000042600000000 ] - [ 0.0000000000000000, 0.0001317600000000, -0.0000077400000000 ] - [ 0.0000036200000000, 0.0003778800000000, 0.0000042600000000 ] - [ -0.0002025700000000, -0.0002340600000000, 0.0002451100000000 ] - [ 0.0000000000000000, -0.0001094400000000, 0.0000516200000000 ] - [ 0.0002025700000000, -0.0002340600000000, 0.0002451100000000 ] - [ 0.0001833400000000, -0.0001652300000000, -0.0002414100000000 ] - [ 0.0000000000000000, -0.0000255000000000, -0.0000350000000000 ] - [ -0.0001833400000000, -0.0001652300000000, -0.0002414100000000 ] - [ -0.0000036200000000, 0.0003778800000000, -0.0000042600000000 ] - [ 0.0000000000000000, 0.0001317600000000, 0.0000077400000000 ] - [ 0.0000036200000000, 0.0003778800000000, -0.0000042600000000 ] - [ -0.0000102600000000, -0.0015874700000000, -0.0000133400000000 ] - [ 0.0000000000000000, -0.0001811300000000, -0.0000423400000000 ] - [ 0.0000102600000000, -0.0015874700000000, -0.0000133400000000 ] - [ 0.0002216200000000, 0.0004430900000000, -0.0005255300000000 ] - [ 0.0000000000000000, 0.0000800500000000, -0.0001483600000000 ] - [ -0.0002216200000000, 0.0004430900000000, -0.0005255300000000 ] - [ -0.0002403700000000, 0.0004464900000000, 0.0004513700000000 ] - [ 0.0000000000000000, 0.0000970400000000, 0.0000627900000000 ] - [ 0.0002403700000000, 0.0004464900000000, 0.0004513700000000 ] - [ -0.0000102600000000, -0.0015874700000000, 0.0000133400000000 ] - [ 0.0000000000000000, -0.0001811300000000, 0.0000423400000000 ] - [ 0.0000102600000000, -0.0015874700000000, 0.0000133400000000 ] - [ 0.0002216200000000, 0.0004430900000000, 0.0005255300000000 ] - [ 0.0000000000000000, 0.0000800500000000, 0.0001483600000000 ] - [ -0.0002216200000000, 0.0004430900000000, 0.0005255300000000 ] - [ -0.0002403700000000, 0.0004464900000000, -0.0004513700000000 ] - [ 0.0000000000000000, 0.0000970400000000, -0.0000627900000000 ] - [ 0.0002403700000000, 0.0004464900000000, -0.0004513700000000 ] - [ 0.0000080300000000, -0.0001565900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000965200000000, 0.0000000000000000 ] - [ -0.0000080300000000, -0.0001565900000000, 0.0000000000000000 ] - [ 0.0000273600000000, 0.0000801000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000385900000000, 0.0000000000000000 ] - [ -0.0000273600000000, 0.0000801000000000, 0.0000000000000000 ] - [ -0.0000346900000000, 0.0000724600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000544900000000, 0.0000000000000000 ] - [ 0.0000346900000000, 0.0000724600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005655900000000, -0.0023999800000000 ] - [ 0.0003131600000000, 0.0001601900000000, -0.0002409000000000 ] - [ -0.0003131600000000, 0.0001601900000000, -0.0002409000000000 ] - [ 0.0000000000000000, -0.0005397300000000, 0.0023925800000000 ] - [ -0.0003199200000000, 0.0001586500000000, 0.0002453900000000 ] - [ 0.0003199200000000, 0.0001586500000000, 0.0002453900000000 ] - [ 0.0000000000000000, -0.0006695900000000, 0.0000019600000000 ] - [ -0.0000046500000000, -0.0003154800000000, 0.0000029200000000 ] - [ 0.0000046500000000, -0.0003154800000000, 0.0000029200000000 ] - [ 0.0000000000000000, -0.0005655900000000, 0.0023999800000000 ] - [ 0.0003131600000000, 0.0001601900000000, 0.0002409000000000 ] - [ -0.0003131600000000, 0.0001601900000000, 0.0002409000000000 ] - [ 0.0000000000000000, -0.0005397300000000, -0.0023925800000000 ] - [ -0.0003199200000000, 0.0001586500000000, -0.0002453900000000 ] - [ 0.0003199200000000, 0.0001586500000000, -0.0002453900000000 ] - [ 0.0000000000000000, -0.0006695900000000, -0.0000019600000000 ] - [ -0.0000046500000000, -0.0003154800000000, -0.0000029200000000 ] - [ 0.0000046500000000, -0.0003154800000000, -0.0000029200000000 ] - [ 0.0000000000000000, 0.0001265000000000, 0.0000000000000000 ] - [ 0.0000501800000000, 0.0000720300000000, 0.0000000000000000 ] - [ -0.0000501800000000, 0.0000720300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001246800000000, 0.0000000000000000 ] - [ -0.0000588200000000, 0.0000674700000000, 0.0000000000000000 ] - [ 0.0000588200000000, 0.0000674700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002539600000000, 0.0000000000000000 ] - [ -0.0000056300000000, -0.0001431600000000, 0.0000000000000000 ] - [ 0.0000056300000000, -0.0001431600000000, 0.0000000000000000 ] - [ -0.0000801400000000, 0.0037385100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004959400000000, 0.0000000000000000 ] - [ 0.0000801400000000, 0.0037385100000000, 0.0000000000000000 ] - [ -0.0007083100000000, -0.0020583500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002200600000000, 0.0000000000000000 ] - [ 0.0007083100000000, -0.0020583500000000, 0.0000000000000000 ] - [ 0.0008118300000000, -0.0021068300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002791100000000, 0.0000000000000000 ] - [ -0.0008118300000000, -0.0021068300000000, 0.0000000000000000 ] - [ 0.0000545900000000, 0.0007484800000000, 0.0000298200000000 ] - [ 0.0000000000000000, 0.0003073500000000, 0.0000293300000000 ] - [ -0.0000545900000000, 0.0007484800000000, 0.0000298200000000 ] - [ -0.0001659300000000, -0.0003505100000000, -0.0003666100000000 ] - [ 0.0000000000000000, -0.0001222700000000, -0.0000458500000000 ] - [ 0.0001659300000000, -0.0003505100000000, -0.0003666100000000 ] - [ 0.0002834200000000, -0.0004060900000000, 0.0004194600000000 ] - [ 0.0000000000000000, -0.0001876600000000, 0.0001098400000000 ] - [ -0.0002834200000000, -0.0004060900000000, 0.0004194600000000 ] - [ 0.0000545900000000, 0.0007484800000000, -0.0000298200000000 ] - [ 0.0000000000000000, 0.0003073500000000, -0.0000293300000000 ] - [ -0.0000545900000000, 0.0007484800000000, -0.0000298200000000 ] - [ -0.0001659300000000, -0.0003505100000000, 0.0003666100000000 ] - [ 0.0000000000000000, -0.0001222700000000, 0.0000458500000000 ] - [ 0.0001659300000000, -0.0003505100000000, 0.0003666100000000 ] - [ 0.0002834200000000, -0.0004060900000000, -0.0004194600000000 ] - [ 0.0000000000000000, -0.0001876600000000, -0.0001098400000000 ] - [ -0.0002834200000000, -0.0004060900000000, -0.0004194600000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1225873000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021508600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020932200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023719300000000, -0.0000108900000000, 0.0000000000000000 ] - [ 0.0013308400000000, 0.0005096200000000, 0.0000000000000000 ] - [ 0.0011825300000000, -0.0005002100000000, 0.0000000000000000 ] - [ -0.0023719300000000, 0.0000108900000000, 0.0000000000000000 ] - [ 0.0013308400000000, -0.0005096200000000, 0.0000000000000000 ] - [ 0.0011825300000000, 0.0005002100000000, 0.0000000000000000 ] - [ -0.0023719300000000, 0.0000000000000000, -0.0000108900000000 ] - [ 0.0013308400000000, 0.0000000000000000, 0.0005096200000000 ] - [ 0.0011825300000000, 0.0000000000000000, -0.0005002100000000 ] - [ -0.0007880500000000, -0.0000092700000000, -0.0000092700000000 ] - [ 0.0004733200000000, 0.0001130400000000, 0.0001130400000000 ] - [ 0.0003167500000000, -0.0001164900000000, -0.0001164900000000 ] - [ -0.0007880500000000, 0.0000092700000000, -0.0000092700000000 ] - [ 0.0004733200000000, -0.0001130400000000, 0.0001130400000000 ] - [ 0.0003167500000000, 0.0001164900000000, -0.0001164900000000 ] - [ -0.0023719300000000, 0.0000000000000000, 0.0000108900000000 ] - [ 0.0013308400000000, 0.0000000000000000, -0.0005096200000000 ] - [ 0.0011825300000000, 0.0000000000000000, 0.0005002100000000 ] - [ -0.0007880500000000, -0.0000092700000000, 0.0000092700000000 ] - [ 0.0004733200000000, 0.0001130400000000, -0.0001130400000000 ] - [ 0.0003167500000000, -0.0001164900000000, 0.0001164900000000 ] - [ -0.0007880500000000, 0.0000092700000000, 0.0000092700000000 ] - [ 0.0004733200000000, -0.0001130400000000, -0.0001130400000000 ] - [ 0.0003167500000000, 0.0001164900000000, 0.0001164900000000 ] - [ 0.0022837700000000, -0.0103635200000000, 0.0000000000000000 ] - [ 0.0009554400000000, -0.0000413900000000, 0.0000000000000000 ] - [ 0.0022916400000000, 0.0101799300000000, 0.0000000000000000 ] - [ 0.0022837700000000, 0.0103635200000000, 0.0000000000000000 ] - [ 0.0009554400000000, 0.0000413900000000, 0.0000000000000000 ] - [ 0.0022916400000000, -0.0101799300000000, 0.0000000000000000 ] - [ -0.0002087200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004344400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002234900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002455100000000, -0.0008594800000000, 0.0004798800000000 ] - [ 0.0004506400000000, -0.0000430400000000, -0.0000082100000000 ] - [ -0.0002219800000000, 0.0007821100000000, -0.0004841800000000 ] - [ -0.0002455100000000, 0.0008594800000000, 0.0004798800000000 ] - [ 0.0004506400000000, 0.0000430400000000, -0.0000082100000000 ] - [ -0.0002219800000000, -0.0007821100000000, -0.0004841800000000 ] - [ -0.0001123000000000, 0.0000000000000000, 0.0001096400000000 ] - [ 0.0002175900000000, 0.0000000000000000, -0.0000076000000000 ] - [ -0.0001038800000000, 0.0000000000000000, -0.0001012200000000 ] - [ -0.0002455100000000, -0.0008594800000000, -0.0004798800000000 ] - [ 0.0004506400000000, -0.0000430400000000, 0.0000082100000000 ] - [ -0.0002219800000000, 0.0007821100000000, 0.0004841800000000 ] - [ -0.0002455100000000, 0.0008594800000000, -0.0004798800000000 ] - [ 0.0004506400000000, 0.0000430400000000, 0.0000082100000000 ] - [ -0.0002219800000000, -0.0007821100000000, 0.0004841800000000 ] - [ -0.0001123000000000, 0.0000000000000000, -0.0001096400000000 ] - [ 0.0002175900000000, 0.0000000000000000, 0.0000076000000000 ] - [ -0.0001038800000000, 0.0000000000000000, 0.0001012200000000 ] - [ 0.0022837700000000, 0.0000000000000000, -0.0103635200000000 ] - [ 0.0009554400000000, 0.0000000000000000, -0.0000413900000000 ] - [ 0.0022916400000000, 0.0000000000000000, 0.0101799300000000 ] - [ -0.0002455100000000, 0.0004798800000000, -0.0008594800000000 ] - [ 0.0004506400000000, -0.0000082100000000, -0.0000430400000000 ] - [ -0.0002219800000000, -0.0004841800000000, 0.0007821100000000 ] - [ -0.0002455100000000, -0.0004798800000000, -0.0008594800000000 ] - [ 0.0004506400000000, 0.0000082100000000, -0.0000430400000000 ] - [ -0.0002219800000000, 0.0004841800000000, 0.0007821100000000 ] - [ 0.0022837700000000, 0.0000000000000000, 0.0103635200000000 ] - [ 0.0009554400000000, 0.0000000000000000, 0.0000413900000000 ] - [ 0.0022916400000000, 0.0000000000000000, -0.0101799300000000 ] - [ -0.0002455100000000, 0.0004798800000000, 0.0008594800000000 ] - [ 0.0004506400000000, -0.0000082100000000, 0.0000430400000000 ] - [ -0.0002219800000000, -0.0004841800000000, -0.0007821100000000 ] - [ -0.0002455100000000, -0.0004798800000000, 0.0008594800000000 ] - [ 0.0004506400000000, 0.0000082100000000, 0.0000430400000000 ] - [ -0.0002219800000000, 0.0004841800000000, -0.0007821100000000 ] - [ -0.0002087200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004344400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002234900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001123000000000, 0.0001096400000000, 0.0000000000000000 ] - [ 0.0002175900000000, -0.0000076000000000, 0.0000000000000000 ] - [ -0.0001038800000000, -0.0001012200000000, 0.0000000000000000 ] - [ -0.0001123000000000, -0.0001096400000000, 0.0000000000000000 ] - [ 0.0002175900000000, 0.0000076000000000, 0.0000000000000000 ] - [ -0.0001038800000000, 0.0001012200000000, 0.0000000000000000 ] - [ 0.0029058200000000, -0.0000123200000000, -0.0000123200000000 ] - [ -0.0011637200000000, 0.0006268400000000, 0.0006268400000000 ] - [ -0.0011556900000000, -0.0006214800000000, -0.0006214800000000 ] - [ 0.0029058200000000, 0.0000123200000000, -0.0000123200000000 ] - [ -0.0011637200000000, -0.0006268400000000, 0.0006268400000000 ] - [ -0.0011556900000000, 0.0006214800000000, -0.0006214800000000 ] - [ 0.0005835400000000, 0.0000000000000000, 0.0000016100000000 ] - [ -0.0002952300000000, 0.0000000000000000, 0.0001450600000000 ] - [ -0.0002875200000000, 0.0000000000000000, -0.0001389900000000 ] - [ 0.0029058200000000, -0.0000123200000000, 0.0000123200000000 ] - [ -0.0011637200000000, 0.0006268400000000, -0.0006268400000000 ] - [ -0.0011556900000000, -0.0006214800000000, 0.0006214800000000 ] - [ 0.0029058200000000, 0.0000123200000000, 0.0000123200000000 ] - [ -0.0011637200000000, -0.0006268400000000, -0.0006268400000000 ] - [ -0.0011556900000000, 0.0006214800000000, 0.0006214800000000 ] - [ 0.0005835400000000, 0.0000000000000000, -0.0000016100000000 ] - [ -0.0002952300000000, 0.0000000000000000, -0.0001450600000000 ] - [ -0.0002875200000000, 0.0000000000000000, 0.0001389900000000 ] - [ 0.0005835400000000, 0.0000016100000000, 0.0000000000000000 ] - [ -0.0002952300000000, 0.0001450600000000, 0.0000000000000000 ] - [ -0.0002875200000000, -0.0001389900000000, 0.0000000000000000 ] - [ 0.0005835400000000, -0.0000016100000000, 0.0000000000000000 ] - [ -0.0002952300000000, -0.0001450600000000, 0.0000000000000000 ] - [ -0.0002875200000000, 0.0001389900000000, 0.0000000000000000 ] - [ 0.0003028300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001562400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001460500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0500023500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034548000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0465154300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008499300000000, -0.0029774200000000, 0.0000000000000000 ] - [ -0.0014928200000000, 0.0000288000000000, 0.0000000000000000 ] - [ 0.0007313900000000, 0.0030246000000000, 0.0000000000000000 ] - [ 0.0008499300000000, 0.0029774200000000, 0.0000000000000000 ] - [ -0.0014928200000000, -0.0000288000000000, 0.0000000000000000 ] - [ 0.0007313900000000, -0.0030246000000000, 0.0000000000000000 ] - [ 0.0008499300000000, 0.0000000000000000, -0.0029774200000000 ] - [ -0.0014928200000000, 0.0000000000000000, 0.0000288000000000 ] - [ 0.0007313900000000, 0.0000000000000000, 0.0030246000000000 ] - [ 0.0003968800000000, -0.0003797000000000, -0.0003797000000000 ] - [ -0.0006691300000000, 0.0000316100000000, 0.0000316100000000 ] - [ 0.0002733300000000, 0.0004343400000000, 0.0004343400000000 ] - [ 0.0003968800000000, 0.0003797000000000, -0.0003797000000000 ] - [ -0.0006691300000000, -0.0000316100000000, 0.0000316100000000 ] - [ 0.0002733300000000, -0.0004343400000000, 0.0004343400000000 ] - [ 0.0008499300000000, 0.0000000000000000, 0.0029774200000000 ] - [ -0.0014928200000000, 0.0000000000000000, -0.0000288000000000 ] - [ 0.0007313900000000, 0.0000000000000000, -0.0030246000000000 ] - [ 0.0003968800000000, -0.0003797000000000, 0.0003797000000000 ] - [ -0.0006691300000000, 0.0000316100000000, -0.0000316100000000 ] - [ 0.0002733300000000, 0.0004343400000000, -0.0004343400000000 ] - [ 0.0003968800000000, 0.0003797000000000, 0.0003797000000000 ] - [ -0.0006691300000000, -0.0000316100000000, -0.0000316100000000 ] - [ 0.0002733300000000, -0.0004343400000000, -0.0004343400000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029030300000000, -0.0000100600000000, -0.0000100600000000 ] - [ -0.0010998000000000, -0.0003084700000000, -0.0003084700000000 ] - [ -0.0012190400000000, 0.0003228300000000, 0.0003228300000000 ] - [ 0.0005824800000000, 0.0000000000000000, -0.0000172700000000 ] - [ -0.0002062000000000, 0.0000000000000000, -0.0000687700000000 ] - [ -0.0003765900000000, 0.0000000000000000, 0.0000375100000000 ] - [ 0.0029030300000000, 0.0000100600000000, -0.0000100600000000 ] - [ -0.0010998000000000, 0.0003084700000000, -0.0003084700000000 ] - [ -0.0012190400000000, -0.0003228300000000, 0.0003228300000000 ] - [ 0.0005824800000000, -0.0000172700000000, 0.0000000000000000 ] - [ -0.0002062000000000, -0.0000687700000000, 0.0000000000000000 ] - [ -0.0003765900000000, 0.0000375100000000, 0.0000000000000000 ] - [ 0.0003017700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000655300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002364200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005824800000000, 0.0000172700000000, 0.0000000000000000 ] - [ -0.0002062000000000, 0.0000687700000000, 0.0000000000000000 ] - [ -0.0003765900000000, -0.0000375100000000, 0.0000000000000000 ] - [ 0.0029030300000000, -0.0000100600000000, 0.0000100600000000 ] - [ -0.0010998000000000, -0.0003084700000000, 0.0003084700000000 ] - [ -0.0012190400000000, 0.0003228300000000, -0.0003228300000000 ] - [ 0.0005824800000000, 0.0000000000000000, 0.0000172700000000 ] - [ -0.0002062000000000, 0.0000000000000000, 0.0000687700000000 ] - [ -0.0003765900000000, 0.0000000000000000, -0.0000375100000000 ] - [ 0.0029030300000000, 0.0000100600000000, 0.0000100600000000 ] - [ -0.0010998000000000, 0.0003084700000000, 0.0003084700000000 ] - [ -0.0012190400000000, -0.0003228300000000, -0.0003228300000000 ] - [ -0.0005487100000000, 0.0000000000000000, -0.0024048300000000 ] - [ -0.0006702800000000, 0.0000000000000000, -0.0000184000000000 ] - [ -0.0005531600000000, 0.0000000000000000, 0.0023868400000000 ] - [ 0.0001710200000000, -0.0005636900000000, -0.0002344900000000 ] - [ -0.0003177500000000, 0.0000849000000000, -0.0000157300000000 ] - [ 0.0001532900000000, 0.0006842300000000, 0.0002503200000000 ] - [ 0.0001710200000000, 0.0005636900000000, -0.0002344900000000 ] - [ -0.0003177500000000, -0.0000849000000000, -0.0000157300000000 ] - [ 0.0001532900000000, -0.0006842300000000, 0.0002503200000000 ] - [ 0.0001106700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002554400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001449100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000577300000000, -0.0000564900000000, 0.0000000000000000 ] - [ -0.0001467800000000, 0.0000848400000000, 0.0000000000000000 ] - [ 0.0000888200000000, 0.0002270800000000, 0.0000000000000000 ] - [ 0.0000577300000000, 0.0000564900000000, 0.0000000000000000 ] - [ -0.0001467800000000, -0.0000848400000000, 0.0000000000000000 ] - [ 0.0000888200000000, -0.0002270800000000, 0.0000000000000000 ] - [ -0.0005487100000000, 0.0000000000000000, 0.0024048300000000 ] - [ -0.0006702800000000, 0.0000000000000000, 0.0000184000000000 ] - [ -0.0005531600000000, 0.0000000000000000, -0.0023868400000000 ] - [ 0.0001710200000000, -0.0005636900000000, 0.0002344900000000 ] - [ -0.0003177500000000, 0.0000849000000000, 0.0000157300000000 ] - [ 0.0001532900000000, 0.0006842300000000, -0.0002503200000000 ] - [ 0.0001710200000000, 0.0005636900000000, 0.0002344900000000 ] - [ -0.0003177500000000, -0.0000849000000000, 0.0000157300000000 ] - [ 0.0001532900000000, -0.0006842300000000, -0.0002503200000000 ] - [ -0.0005487100000000, -0.0024048300000000, 0.0000000000000000 ] - [ -0.0006702800000000, -0.0000184000000000, 0.0000000000000000 ] - [ -0.0005531600000000, 0.0023868400000000, 0.0000000000000000 ] - [ 0.0001106700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002554400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001449100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005487100000000, 0.0024048300000000, 0.0000000000000000 ] - [ -0.0006702800000000, 0.0000184000000000, 0.0000000000000000 ] - [ -0.0005531600000000, -0.0023868400000000, 0.0000000000000000 ] - [ 0.0001710200000000, -0.0002344900000000, -0.0005636900000000 ] - [ -0.0003177500000000, -0.0000157300000000, 0.0000849000000000 ] - [ 0.0001532900000000, 0.0002503200000000, 0.0006842300000000 ] - [ 0.0000577300000000, 0.0000000000000000, -0.0000564900000000 ] - [ -0.0001467800000000, 0.0000000000000000, 0.0000848400000000 ] - [ 0.0000888200000000, 0.0000000000000000, 0.0002270800000000 ] - [ 0.0001710200000000, 0.0002344900000000, -0.0005636900000000 ] - [ -0.0003177500000000, 0.0000157300000000, 0.0000849000000000 ] - [ 0.0001532900000000, -0.0002503200000000, 0.0006842300000000 ] - [ 0.0001710200000000, -0.0002344900000000, 0.0005636900000000 ] - [ -0.0003177500000000, -0.0000157300000000, -0.0000849000000000 ] - [ 0.0001532900000000, 0.0002503200000000, -0.0006842300000000 ] - [ 0.0000577300000000, 0.0000000000000000, 0.0000564900000000 ] - [ -0.0001467800000000, 0.0000000000000000, -0.0000848400000000 ] - [ 0.0000888200000000, 0.0000000000000000, -0.0002270800000000 ] - [ 0.0001710200000000, 0.0002344900000000, 0.0005636900000000 ] - [ -0.0003177500000000, 0.0000157300000000, -0.0000849000000000 ] - [ 0.0001532900000000, -0.0002503200000000, -0.0006842300000000 ] - [ -0.0078093700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025084600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024945700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010577200000000, -0.0000058700000000, 0.0000000000000000 ] - [ 0.0004844600000000, 0.0004106900000000, 0.0000000000000000 ] - [ 0.0004908700000000, -0.0004155400000000, 0.0000000000000000 ] - [ -0.0010577200000000, 0.0000058700000000, 0.0000000000000000 ] - [ 0.0004844600000000, -0.0004106900000000, 0.0000000000000000 ] - [ 0.0004908700000000, 0.0004155400000000, 0.0000000000000000 ] - [ -0.0010577200000000, 0.0000000000000000, -0.0000058700000000 ] - [ 0.0004844600000000, 0.0000000000000000, 0.0004106900000000 ] - [ 0.0004908700000000, 0.0000000000000000, -0.0004155400000000 ] - [ -0.0003659100000000, -0.0000037400000000, -0.0000037400000000 ] - [ 0.0001787100000000, 0.0001151300000000, 0.0001151300000000 ] - [ 0.0001900000000000, -0.0001257200000000, -0.0001257200000000 ] - [ -0.0003659100000000, 0.0000037400000000, -0.0000037400000000 ] - [ 0.0001787100000000, -0.0001151300000000, 0.0001151300000000 ] - [ 0.0001900000000000, 0.0001257200000000, -0.0001257200000000 ] - [ -0.0010577200000000, 0.0000000000000000, 0.0000058700000000 ] - [ 0.0004844600000000, 0.0000000000000000, -0.0004106900000000 ] - [ 0.0004908700000000, 0.0000000000000000, 0.0004155400000000 ] - [ -0.0003659100000000, -0.0000037400000000, 0.0000037400000000 ] - [ 0.0001787100000000, 0.0001151300000000, -0.0001151300000000 ] - [ 0.0001900000000000, -0.0001257200000000, 0.0001257200000000 ] - [ -0.0003659100000000, 0.0000037400000000, 0.0000037400000000 ] - [ 0.0001787100000000, -0.0001151300000000, -0.0001151300000000 ] - [ 0.0001900000000000, 0.0001257200000000, 0.0001257200000000 ] - [ 0.0002929800000000, 0.0033331600000000, 0.0033331600000000 ] - [ 0.0014622000000000, 0.0000590600000000, 0.0000590600000000 ] - [ 0.0002023700000000, -0.0032166100000000, -0.0032166100000000 ] - [ -0.0001908000000000, 0.0000000000000000, 0.0001874900000000 ] - [ 0.0004950900000000, 0.0000000000000000, 0.0000703400000000 ] - [ -0.0003056400000000, 0.0000000000000000, -0.0000720000000000 ] - [ 0.0002929800000000, -0.0033331600000000, 0.0033331600000000 ] - [ 0.0014622000000000, -0.0000590600000000, 0.0000590600000000 ] - [ 0.0002023700000000, 0.0032166100000000, -0.0032166100000000 ] - [ -0.0001908000000000, 0.0001874900000000, 0.0000000000000000 ] - [ 0.0004950900000000, 0.0000703400000000, 0.0000000000000000 ] - [ -0.0003056400000000, -0.0000720000000000, 0.0000000000000000 ] - [ -0.0000708600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002863300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002140600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001908000000000, -0.0001874900000000, 0.0000000000000000 ] - [ 0.0004950900000000, -0.0000703400000000, 0.0000000000000000 ] - [ -0.0003056400000000, 0.0000720000000000, 0.0000000000000000 ] - [ 0.0002929800000000, 0.0033331600000000, -0.0033331600000000 ] - [ 0.0014622000000000, 0.0000590600000000, -0.0000590600000000 ] - [ 0.0002023700000000, -0.0032166100000000, 0.0032166100000000 ] - [ -0.0001908000000000, 0.0000000000000000, -0.0001874900000000 ] - [ 0.0004950900000000, 0.0000000000000000, -0.0000703400000000 ] - [ -0.0003056400000000, 0.0000000000000000, 0.0000720000000000 ] - [ 0.0002929800000000, -0.0033331600000000, -0.0033331600000000 ] - [ 0.0014622000000000, -0.0000590600000000, -0.0000590600000000 ] - [ 0.0002023700000000, 0.0032166100000000, 0.0032166100000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0466188600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0499555000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035208400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007833700000000, 0.0007548900000000, 0.0000000000000000 ] - [ 0.0008743400000000, -0.0007593700000000, 0.0000000000000000 ] - [ -0.0015693300000000, 0.0000024500000000, 0.0000000000000000 ] - [ 0.0007833700000000, -0.0007548900000000, 0.0000000000000000 ] - [ 0.0008743400000000, 0.0007593700000000, 0.0000000000000000 ] - [ -0.0015693300000000, -0.0000024500000000, 0.0000000000000000 ] - [ 0.0007833700000000, 0.0000000000000000, 0.0007548900000000 ] - [ 0.0008743400000000, 0.0000000000000000, -0.0007593700000000 ] - [ -0.0015693300000000, 0.0000000000000000, 0.0000024500000000 ] - [ 0.0003350300000000, 0.0002208900000000, 0.0002208900000000 ] - [ 0.0004197000000000, -0.0002316500000000, -0.0002316500000000 ] - [ -0.0007514200000000, -0.0000023100000000, -0.0000023100000000 ] - [ 0.0003350300000000, -0.0002208900000000, 0.0002208900000000 ] - [ 0.0004197000000000, 0.0002316500000000, -0.0002316500000000 ] - [ -0.0007514200000000, 0.0000023100000000, -0.0000023100000000 ] - [ 0.0007833700000000, 0.0000000000000000, -0.0007548900000000 ] - [ 0.0008743400000000, 0.0000000000000000, 0.0007593700000000 ] - [ -0.0015693300000000, 0.0000000000000000, -0.0000024500000000 ] - [ 0.0003350300000000, 0.0002208900000000, -0.0002208900000000 ] - [ 0.0004197000000000, -0.0002316500000000, 0.0002316500000000 ] - [ -0.0007514200000000, -0.0000023100000000, 0.0000023100000000 ] - [ 0.0003350300000000, -0.0002208900000000, -0.0002208900000000 ] - [ 0.0004197000000000, 0.0002316500000000, 0.0002316500000000 ] - [ -0.0007514200000000, 0.0000023100000000, 0.0000023100000000 ] - [ 0.0036855300000000, 0.0000553800000000, 0.0000000000000000 ] - [ -0.0020588000000000, 0.0029650900000000, 0.0000000000000000 ] - [ -0.0020465100000000, -0.0030248000000000, 0.0000000000000000 ] - [ 0.0036855300000000, -0.0000553800000000, 0.0000000000000000 ] - [ -0.0020588000000000, -0.0029650900000000, 0.0000000000000000 ] - [ -0.0020465100000000, 0.0030248000000000, 0.0000000000000000 ] - [ 0.0004501600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002195100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002298200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006845800000000, -0.0000417900000000, 0.0000006200000000 ] - [ -0.0003487500000000, 0.0003659100000000, -0.0004048200000000 ] - [ -0.0003399300000000, -0.0004432000000000, 0.0003920100000000 ] - [ 0.0006845800000000, 0.0000417900000000, 0.0000006200000000 ] - [ -0.0003487500000000, -0.0003659100000000, -0.0004048200000000 ] - [ -0.0003399300000000, 0.0004432000000000, 0.0003920100000000 ] - [ 0.0002412800000000, 0.0000000000000000, 0.0000045800000000 ] - [ -0.0001211100000000, 0.0000000000000000, -0.0000890500000000 ] - [ -0.0001185000000000, 0.0000000000000000, 0.0000848100000000 ] - [ 0.0006845800000000, -0.0000417900000000, -0.0000006200000000 ] - [ -0.0003487500000000, 0.0003659100000000, 0.0004048200000000 ] - [ -0.0003399300000000, -0.0004432000000000, -0.0003920100000000 ] - [ 0.0006845800000000, 0.0000417900000000, -0.0000006200000000 ] - [ -0.0003487500000000, -0.0003659100000000, 0.0004048200000000 ] - [ -0.0003399300000000, 0.0004432000000000, -0.0003920100000000 ] - [ 0.0002412800000000, 0.0000000000000000, -0.0000045800000000 ] - [ -0.0001211100000000, 0.0000000000000000, 0.0000890500000000 ] - [ -0.0001185000000000, 0.0000000000000000, -0.0000848100000000 ] - [ 0.0036855300000000, 0.0000000000000000, 0.0000553800000000 ] - [ -0.0020588000000000, 0.0000000000000000, 0.0029650900000000 ] - [ -0.0020465100000000, 0.0000000000000000, -0.0030248000000000 ] - [ 0.0006845800000000, 0.0000006200000000, -0.0000417900000000 ] - [ -0.0003487500000000, -0.0004048200000000, 0.0003659100000000 ] - [ -0.0003399300000000, 0.0003920100000000, -0.0004432000000000 ] - [ 0.0006845800000000, -0.0000006200000000, -0.0000417900000000 ] - [ -0.0003487500000000, 0.0004048200000000, 0.0003659100000000 ] - [ -0.0003399300000000, -0.0003920100000000, -0.0004432000000000 ] - [ 0.0036855300000000, 0.0000000000000000, -0.0000553800000000 ] - [ -0.0020588000000000, 0.0000000000000000, -0.0029650900000000 ] - [ -0.0020465100000000, 0.0000000000000000, 0.0030248000000000 ] - [ 0.0006845800000000, 0.0000006200000000, 0.0000417900000000 ] - [ -0.0003487500000000, -0.0004048200000000, -0.0003659100000000 ] - [ -0.0003399300000000, 0.0003920100000000, 0.0004432000000000 ] - [ 0.0006845800000000, -0.0000006200000000, 0.0000417900000000 ] - [ -0.0003487500000000, 0.0004048200000000, -0.0003659100000000 ] - [ -0.0003399300000000, -0.0003920100000000, 0.0004432000000000 ] - [ 0.0004501600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002195100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002298200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002412800000000, 0.0000045800000000, 0.0000000000000000 ] - [ -0.0001211100000000, -0.0000890500000000, 0.0000000000000000 ] - [ -0.0001185000000000, 0.0000848100000000, 0.0000000000000000 ] - [ 0.0002412800000000, -0.0000045800000000, 0.0000000000000000 ] - [ -0.0001211100000000, 0.0000890500000000, 0.0000000000000000 ] - [ -0.0001185000000000, -0.0000848100000000, 0.0000000000000000 ] - [ 0.0002545300000000, 0.0032668700000000, 0.0032668700000000 ] - [ 0.0002334400000000, -0.0032838000000000, -0.0032838000000000 ] - [ 0.0014679700000000, 0.0000000800000000, 0.0000000800000000 ] - [ 0.0002545300000000, -0.0032668700000000, 0.0032668700000000 ] - [ 0.0002334400000000, 0.0032838000000000, -0.0032838000000000 ] - [ 0.0014679700000000, -0.0000000800000000, 0.0000000800000000 ] - [ -0.0002464600000000, 0.0000000000000000, 0.0001313100000000 ] - [ -0.0002546800000000, 0.0000000000000000, -0.0001261300000000 ] - [ 0.0005028200000000, 0.0000000000000000, 0.0000023100000000 ] - [ 0.0002545300000000, 0.0032668700000000, -0.0032668700000000 ] - [ 0.0002334400000000, -0.0032838000000000, 0.0032838000000000 ] - [ 0.0014679700000000, 0.0000000800000000, -0.0000000800000000 ] - [ 0.0002545300000000, -0.0032668700000000, -0.0032668700000000 ] - [ 0.0002334400000000, 0.0032838000000000, 0.0032838000000000 ] - [ 0.0014679700000000, -0.0000000800000000, -0.0000000800000000 ] - [ -0.0002464600000000, 0.0000000000000000, -0.0001313100000000 ] - [ -0.0002546800000000, 0.0000000000000000, 0.0001261300000000 ] - [ 0.0005028200000000, 0.0000000000000000, -0.0000023100000000 ] - [ -0.0002464600000000, 0.0001313100000000, 0.0000000000000000 ] - [ -0.0002546800000000, -0.0001261300000000, 0.0000000000000000 ] - [ 0.0005028200000000, 0.0000023100000000, 0.0000000000000000 ] - [ -0.0002464600000000, -0.0001313100000000, 0.0000000000000000 ] - [ -0.0002546800000000, 0.0001261300000000, 0.0000000000000000 ] - [ 0.0005028200000000, -0.0000023100000000, 0.0000000000000000 ] - [ -0.0001412800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001485100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002921500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1256548800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0131015100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0129755500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018312100000000, 0.0000047400000000, 0.0000000000000000 ] - [ 0.0009419600000000, 0.0017189800000000, 0.0000000000000000 ] - [ 0.0008935800000000, -0.0016527700000000, 0.0000000000000000 ] - [ -0.0018312100000000, -0.0000047400000000, 0.0000000000000000 ] - [ 0.0009419600000000, -0.0017189800000000, 0.0000000000000000 ] - [ 0.0008935800000000, 0.0016527700000000, 0.0000000000000000 ] - [ -0.0018312100000000, 0.0000000000000000, 0.0000047400000000 ] - [ 0.0009419600000000, 0.0000000000000000, 0.0017189800000000 ] - [ 0.0008935800000000, 0.0000000000000000, -0.0016527700000000 ] - [ -0.0008198100000000, 0.0000254400000000, 0.0000254400000000 ] - [ 0.0004394100000000, 0.0004007400000000, 0.0004007400000000 ] - [ 0.0003831600000000, -0.0003393800000000, -0.0003393800000000 ] - [ -0.0008198100000000, -0.0000254400000000, 0.0000254400000000 ] - [ 0.0004394100000000, -0.0004007400000000, 0.0004007400000000 ] - [ 0.0003831600000000, 0.0003393800000000, -0.0003393800000000 ] - [ -0.0018312100000000, 0.0000000000000000, -0.0000047400000000 ] - [ 0.0009419600000000, 0.0000000000000000, -0.0017189800000000 ] - [ 0.0008935800000000, 0.0000000000000000, 0.0016527700000000 ] - [ -0.0008198100000000, 0.0000254400000000, -0.0000254400000000 ] - [ 0.0004394100000000, 0.0004007400000000, -0.0004007400000000 ] - [ 0.0003831600000000, -0.0003393800000000, 0.0003393800000000 ] - [ -0.0008198100000000, -0.0000254400000000, -0.0000254400000000 ] - [ 0.0004394100000000, -0.0004007400000000, -0.0004007400000000 ] - [ 0.0003831600000000, 0.0003393800000000, 0.0003393800000000 ]