# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d76215e-9c93-48d1-8292-f044c8e37189/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 Rb3BrO / Pm-3m (221) / materials id 30055](https://mdr.nims.go.jp/datasets/f90f6709-6042-4faf-a029-ac2574dcf68c) ## 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: - [ 5.500708829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.500708829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.500708829999999 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.181794752441023, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181794752441023, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181794752441023 ] # c*unit_cell: lattice: - [ 5.500708830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.500708830000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 5.500708830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5supercell: lattice: - [ 16.502126489999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.502126489999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.502126489999998 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 79.904000 reduced_to: 28 - symbol: Rb # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.446780090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.446780090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.446780090000000 ]- # 2 (Br) - [ -1.292805020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.292805020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.292805020000000 ]- # 3 (Rb) - [ 1.294850090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.149884930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.294850090000000 ]- # 4 (Rb) - [ 1.294850090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.294850090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.149884930000000 ]- # 5 (Rb) - [ 1.149884930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.294850090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.294850090000000 ]dielectric_constant: - [ 8.718042960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.718042960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.718042960000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0345469300000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0078875000000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0078242300000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0001379000000000, -0.0000168700000000, -0.0000000000000000 ] - [ 0.0003426200000000, 0.0005687200000000, -0.0000000000000000 ] - [ 0.0003469900000000, -0.0005624100000000, -0.0000000000000000 ] - [ -0.0001379000000000, 0.0000168700000000, -0.0000000000000000 ] - [ 0.0003426200000000, -0.0005687200000000, -0.0000000000000000 ] - [ 0.0003469900000000, 0.0005624100000000, -0.0000000000000000 ] - [ -0.0001379000000000, 0.0000000000000000, -0.0000168700000000 ] - [ 0.0003426200000000, 0.0000000000000000, 0.0005687200000000 ] - [ 0.0003469900000000, 0.0000000000000000, -0.0005624100000000 ] - [ -0.0004072100000000, -0.0000009200000000, -0.0000009200000000 ] - [ 0.0002109200000000, 0.0001423300000000, 0.0001423300000000 ] - [ 0.0002131200000000, -0.0001415800000000, -0.0001415800000000 ] - [ -0.0004072100000000, 0.0000009200000000, -0.0000009200000000 ] - [ 0.0002109200000000, -0.0001423300000000, 0.0001423300000000 ] - [ 0.0002131200000000, 0.0001415800000000, -0.0001415800000000 ] - [ -0.0001379000000000, 0.0000000000000000, 0.0000168700000000 ] - [ 0.0003426200000000, 0.0000000000000000, -0.0005687200000000 ] - [ 0.0003469900000000, 0.0000000000000000, 0.0005624100000000 ] - [ -0.0004072100000000, -0.0000009200000000, 0.0000009200000000 ] - [ 0.0002109200000000, 0.0001423300000000, -0.0001423300000000 ] - [ 0.0002131200000000, -0.0001415800000000, 0.0001415800000000 ] - [ -0.0004072100000000, 0.0000009200000000, 0.0000009200000000 ] - [ 0.0002109200000000, -0.0001423300000000, -0.0001423300000000 ] - [ 0.0002131200000000, 0.0001415800000000, 0.0001415800000000 ] - [ 0.0000210700000000, 0.0010486200000000, 0.0010486200000000 ] - [ 0.0000114300000000, -0.0010522400000000, -0.0010522400000000 ] - [ 0.0005699400000000, -0.0000017700000000, -0.0000017700000000 ] - [ 0.0000210700000000, -0.0010486200000000, 0.0010486200000000 ] - [ 0.0000114300000000, 0.0010522400000000, -0.0010522400000000 ] - [ 0.0005699400000000, 0.0000017700000000, -0.0000017700000000 ] - [ -0.0001025800000000, 0.0000000000000000, 0.0000446700000000 ] - [ -0.0001056100000000, 0.0000000000000000, -0.0000434600000000 ] - [ 0.0002150100000000, 0.0000000000000000, -0.0000000900000000 ] - [ 0.0000210700000000, 0.0010486200000000, -0.0010486200000000 ] - [ 0.0000114300000000, -0.0010522400000000, 0.0010522400000000 ] - [ 0.0005699400000000, -0.0000017700000000, 0.0000017700000000 ] - [ 0.0000210700000000, -0.0010486200000000, -0.0010486200000000 ] - [ 0.0000114300000000, 0.0010522400000000, 0.0010522400000000 ] - [ 0.0005699400000000, 0.0000017700000000, 0.0000017700000000 ] - [ -0.0001025800000000, 0.0000000000000000, -0.0000446700000000 ] - [ -0.0001056100000000, 0.0000000000000000, 0.0000434600000000 ] - [ 0.0002150100000000, 0.0000000000000000, 0.0000000900000000 ] - [ -0.0001025800000000, 0.0000446700000000, -0.0000000000000000 ] - [ -0.0001056100000000, -0.0000434600000000, -0.0000000000000000 ] - [ 0.0002150100000000, -0.0000000900000000, -0.0000000000000000 ] - [ -0.0001025800000000, -0.0000446700000000, -0.0000000000000000 ] - [ -0.0001056100000000, 0.0000434600000000, -0.0000000000000000 ] - [ 0.0002150100000000, 0.0000000900000000, -0.0000000000000000 ] - [ -0.0000632700000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000649700000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0001309300000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0011649800000000, 0.0000201500000000, -0.0000000000000000 ] - [ -0.0008973800000000, 0.0011966200000000, -0.0000000000000000 ] - [ -0.0008935400000000, -0.0011799300000000, -0.0000000000000000 ] - [ 0.0011649800000000, -0.0000201500000000, -0.0000000000000000 ] - [ -0.0008973800000000, -0.0011966200000000, -0.0000000000000000 ] - [ -0.0008935400000000, 0.0011799300000000, -0.0000000000000000 ] - [ 0.0001069000000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000974900000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000989200000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0004214200000000, -0.0000033700000000, 0.0000009100000000 ] - [ -0.0002205800000000, 0.0001035100000000, -0.0001820300000000 ] - [ -0.0002220600000000, -0.0001043300000000, 0.0001807400000000 ] - [ 0.0004214200000000, 0.0000033700000000, 0.0000009100000000 ] - [ -0.0002205800000000, -0.0001035100000000, -0.0001820300000000 ] - [ -0.0002220600000000, 0.0001043300000000, 0.0001807400000000 ] - [ 0.0001353100000000, 0.0000000000000000, 0.0000003300000000 ] - [ -0.0000677000000000, 0.0000000000000000, -0.0000287900000000 ] - [ -0.0000685900000000, 0.0000000000000000, 0.0000287500000000 ] - [ 0.0004214200000000, -0.0000033700000000, -0.0000009100000000 ] - [ -0.0002205800000000, 0.0001035100000000, 0.0001820300000000 ] - [ -0.0002220600000000, -0.0001043300000000, -0.0001807400000000 ] - [ 0.0004214200000000, 0.0000033700000000, -0.0000009100000000 ] - [ -0.0002205800000000, -0.0001035100000000, 0.0001820300000000 ] - [ -0.0002220600000000, 0.0001043300000000, -0.0001807400000000 ] - [ 0.0001353100000000, 0.0000000000000000, -0.0000003300000000 ] - [ -0.0000677000000000, 0.0000000000000000, 0.0000287900000000 ] - [ -0.0000685900000000, 0.0000000000000000, -0.0000287500000000 ] - [ 0.0011649800000000, 0.0000000000000000, 0.0000201500000000 ] - [ -0.0008973800000000, 0.0000000000000000, 0.0011966200000000 ] - [ -0.0008935400000000, 0.0000000000000000, -0.0011799300000000 ] - [ 0.0004214200000000, 0.0000009100000000, -0.0000033700000000 ] - [ -0.0002205800000000, -0.0001820300000000, 0.0001035100000000 ] - [ -0.0002220600000000, 0.0001807400000000, -0.0001043300000000 ] - [ 0.0004214200000000, -0.0000009100000000, -0.0000033700000000 ] - [ -0.0002205800000000, 0.0001820300000000, 0.0001035100000000 ] - [ -0.0002220600000000, -0.0001807400000000, -0.0001043300000000 ] - [ 0.0011649800000000, 0.0000000000000000, -0.0000201500000000 ] - [ -0.0008973800000000, 0.0000000000000000, -0.0011966200000000 ] - [ -0.0008935400000000, 0.0000000000000000, 0.0011799300000000 ] - [ 0.0004214200000000, 0.0000009100000000, 0.0000033700000000 ] - [ -0.0002205800000000, -0.0001820300000000, -0.0001035100000000 ] - [ -0.0002220600000000, 0.0001807400000000, 0.0001043300000000 ] - [ 0.0004214200000000, -0.0000009100000000, 0.0000033700000000 ] - [ -0.0002205800000000, 0.0001820300000000, -0.0001035100000000 ] - [ -0.0002220600000000, -0.0001807400000000, 0.0001043300000000 ] - [ 0.0001069000000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000974900000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000989200000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0001353100000000, 0.0000003300000000, -0.0000000000000000 ] - [ -0.0000677000000000, -0.0000287900000000, -0.0000000000000000 ] - [ -0.0000685900000000, 0.0000287500000000, -0.0000000000000000 ] - [ 0.0001353100000000, -0.0000003300000000, -0.0000000000000000 ] - [ -0.0000677000000000, 0.0000287900000000, -0.0000000000000000 ] - [ -0.0000685900000000, -0.0000287500000000, -0.0000000000000000 ] - [ 0.0086420200000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0093712700000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0013330100000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0002464300000000, 0.0003197400000000, -0.0000000000000000 ] - [ 0.0002543000000000, -0.0003199900000000, -0.0000000000000000 ] - [ -0.0004423300000000, -0.0000010400000000, -0.0000000000000000 ] - [ 0.0002464300000000, -0.0003197400000000, -0.0000000000000000 ] - [ 0.0002543000000000, 0.0003199900000000, -0.0000000000000000 ] - [ -0.0004423300000000, 0.0000010400000000, -0.0000000000000000 ] - [ 0.0002464300000000, 0.0000000000000000, 0.0003197400000000 ] - [ 0.0002543000000000, 0.0000000000000000, -0.0003199900000000 ] - [ -0.0004423300000000, 0.0000000000000000, -0.0000010400000000 ] - [ 0.0001130500000000, 0.0001594300000000, 0.0001594300000000 ] - [ 0.0001154100000000, -0.0001595800000000, -0.0001595800000000 ] - [ -0.0002124700000000, -0.0000003500000000, -0.0000003500000000 ] - [ 0.0001130500000000, -0.0001594300000000, 0.0001594300000000 ] - [ 0.0001154100000000, 0.0001595800000000, -0.0001595800000000 ] - [ -0.0002124700000000, 0.0000003500000000, -0.0000003500000000 ] - [ 0.0002464300000000, 0.0000000000000000, -0.0003197400000000 ] - [ 0.0002543000000000, 0.0000000000000000, 0.0003199900000000 ] - [ -0.0004423300000000, 0.0000000000000000, 0.0000010400000000 ] - [ 0.0001130500000000, 0.0001594300000000, -0.0001594300000000 ] - [ 0.0001154100000000, -0.0001595800000000, 0.0001595800000000 ] - [ -0.0002124700000000, -0.0000003500000000, 0.0000003500000000 ] - [ 0.0001130500000000, -0.0001594300000000, -0.0001594300000000 ] - [ 0.0001154100000000, 0.0001595800000000, 0.0001595800000000 ] - [ -0.0002124700000000, 0.0000003500000000, 0.0000003500000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000131600000000, 0.0010511300000000, 0.0010511300000000 ] - [ 0.0005697900000000, 0.0000003100000000, 0.0000003100000000 ] - [ 0.0000187200000000, -0.0010500800000000, -0.0010500800000000 ] - [ -0.0001041600000000, 0.0000000000000000, 0.0000446100000000 ] - [ 0.0002143500000000, 0.0000000000000000, 0.0000002100000000 ] - [ -0.0001035400000000, 0.0000000000000000, -0.0000438400000000 ] - [ 0.0000131600000000, -0.0010511300000000, 0.0010511300000000 ] - [ 0.0005697900000000, -0.0000003100000000, 0.0000003100000000 ] - [ 0.0000187200000000, 0.0010500800000000, -0.0010500800000000 ] - [ -0.0001041600000000, 0.0000446100000000, 0.0000000000000000 ] - [ 0.0002143500000000, 0.0000002100000000, -0.0000000000000000 ] - [ -0.0001035400000000, -0.0000438400000000, 0.0000000000000000 ] - [ -0.0000644100000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0001289900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000635300000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0001041600000000, -0.0000446100000000, -0.0000000000000000 ] - [ 0.0002143500000000, -0.0000002100000000, 0.0000000000000000 ] - [ -0.0001035400000000, 0.0000438400000000, -0.0000000000000000 ] - [ 0.0000131600000000, 0.0010511300000000, -0.0010511300000000 ] - [ 0.0005697900000000, 0.0000003100000000, -0.0000003100000000 ] - [ 0.0000187200000000, -0.0010500800000000, 0.0010500800000000 ] - [ -0.0001041600000000, 0.0000000000000000, -0.0000446100000000 ] - [ 0.0002143500000000, 0.0000000000000000, -0.0000002100000000 ] - [ -0.0001035400000000, 0.0000000000000000, 0.0000438400000000 ] - [ 0.0000131600000000, -0.0010511300000000, -0.0010511300000000 ] - [ 0.0005697900000000, -0.0000003100000000, -0.0000003100000000 ] - [ 0.0000187200000000, 0.0010500800000000, 0.0010500800000000 ] - [ -0.0054369500000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0009027900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008995000000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0004281100000000, -0.0000012900000000, 0.0000000000000000 ] - [ 0.0002372900000000, 0.0001847900000000, -0.0000000000000000 ] - [ 0.0002368500000000, -0.0001844600000000, 0.0000000000000000 ] - [ -0.0004281100000000, 0.0000012900000000, 0.0000000000000000 ] - [ 0.0002372900000000, -0.0001847900000000, -0.0000000000000000 ] - [ 0.0002368500000000, 0.0001844600000000, -0.0000000000000000 ] - [ -0.0004281100000000, 0.0000000000000000, -0.0000012900000000 ] - [ 0.0002372900000000, 0.0000000000000000, 0.0001847900000000 ] - [ 0.0002368500000000, 0.0000000000000000, -0.0001844600000000 ] - [ -0.0001780300000000, -0.0000000800000000, -0.0000000800000000 ] - [ 0.0000913000000000, 0.0000548200000000, 0.0000548200000000 ] - [ 0.0000914100000000, -0.0000545100000000, -0.0000545100000000 ] - [ -0.0001780300000000, 0.0000000800000000, -0.0000000800000000 ] - [ 0.0000913000000000, -0.0000548200000000, 0.0000548200000000 ] - [ 0.0000914100000000, 0.0000545100000000, -0.0000545100000000 ] - [ -0.0004281100000000, 0.0000000000000000, 0.0000012900000000 ] - [ 0.0002372900000000, 0.0000000000000000, -0.0001847900000000 ] - [ 0.0002368500000000, 0.0000000000000000, 0.0001844600000000 ] - [ -0.0001780300000000, -0.0000000800000000, 0.0000000800000000 ] - [ 0.0000913000000000, 0.0000548200000000, -0.0000548200000000 ] - [ 0.0000914100000000, -0.0000545100000000, 0.0000545100000000 ] - [ -0.0001780300000000, 0.0000000800000000, 0.0000000800000000 ] - [ 0.0000913000000000, -0.0000548200000000, -0.0000548200000000 ] - [ 0.0000914100000000, 0.0000545100000000, 0.0000545100000000 ] - [ -0.0000225500000000, 0.0000000000000000, -0.0009497400000000 ] - [ -0.0003537800000000, 0.0000000000000000, -0.0000004300000000 ] - [ -0.0000457300000000, 0.0000000000000000, 0.0009668900000000 ] - [ 0.0000742300000000, -0.0002595300000000, -0.0000977200000000 ] - [ -0.0001582000000000, -0.0000005200000000, -0.0000001300000000 ] - [ 0.0000732900000000, 0.0002605200000000, 0.0000973600000000 ] - [ 0.0000742300000000, 0.0002595300000000, -0.0000977200000000 ] - [ -0.0001582000000000, 0.0000005200000000, -0.0000001300000000 ] - [ 0.0000732900000000, -0.0002605200000000, 0.0000973600000000 ] - [ 0.0000834200000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0001707900000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000826400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000442100000000, -0.0000593900000000, -0.0000000000000000 ] - [ -0.0000900100000000, 0.0000001700000000, 0.0000000000000000 ] - [ 0.0000437900000000, 0.0000584800000000, 0.0000000000000000 ] - [ 0.0000442100000000, 0.0000593900000000, -0.0000000000000000 ] - [ -0.0000900100000000, -0.0000001700000000, -0.0000000000000000 ] - [ 0.0000437900000000, -0.0000584800000000, -0.0000000000000000 ] - [ -0.0000225500000000, 0.0000000000000000, 0.0009497400000000 ] - [ -0.0003537800000000, 0.0000000000000000, 0.0000004300000000 ] - [ -0.0000457300000000, 0.0000000000000000, -0.0009668900000000 ] - [ 0.0000742300000000, -0.0002595300000000, 0.0000977200000000 ] - [ -0.0001582000000000, -0.0000005200000000, 0.0000001300000000 ] - [ 0.0000732900000000, 0.0002605200000000, -0.0000973600000000 ] - [ 0.0000742300000000, 0.0002595300000000, 0.0000977200000000 ] - [ -0.0001582000000000, 0.0000005200000000, 0.0000001300000000 ] - [ 0.0000732900000000, -0.0002605200000000, -0.0000973600000000 ] - [ -0.0000225500000000, -0.0009497400000000, -0.0000000000000000 ] - [ -0.0003537800000000, -0.0000004300000000, -0.0000000000000000 ] - [ -0.0000457300000000, 0.0009668900000000, -0.0000000000000000 ] - [ 0.0000834200000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0001707900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000826400000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000225500000000, 0.0009497400000000, 0.0000000000000000 ] - [ -0.0003537800000000, 0.0000004300000000, 0.0000000000000000 ] - [ -0.0000457300000000, -0.0009668900000000, 0.0000000000000000 ] - [ 0.0000742300000000, -0.0000977200000000, -0.0002595300000000 ] - [ -0.0001582000000000, -0.0000001300000000, -0.0000005200000000 ] - [ 0.0000732900000000, 0.0000973600000000, 0.0002605200000000 ] - [ 0.0000442100000000, 0.0000000000000000, -0.0000593900000000 ] - [ -0.0000900100000000, 0.0000000000000000, 0.0000001700000000 ] - [ 0.0000437900000000, 0.0000000000000000, 0.0000584800000000 ] - [ 0.0000742300000000, 0.0000977200000000, -0.0002595300000000 ] - [ -0.0001582000000000, 0.0000001300000000, -0.0000005200000000 ] - [ 0.0000732900000000, -0.0000973600000000, 0.0002605200000000 ] - [ 0.0000742300000000, -0.0000977200000000, 0.0002595300000000 ] - [ -0.0001582000000000, -0.0000001300000000, 0.0000005200000000 ] - [ 0.0000732900000000, 0.0000973600000000, -0.0002605200000000 ] - [ 0.0000442100000000, 0.0000000000000000, 0.0000593900000000 ] - [ -0.0000900100000000, 0.0000000000000000, -0.0000001700000000 ] - [ 0.0000437900000000, 0.0000000000000000, -0.0000584800000000 ] - [ 0.0000742300000000, 0.0000977200000000, 0.0002595300000000 ] - [ -0.0001582000000000, 0.0000001300000000, 0.0000005200000000 ] - [ 0.0000732900000000, -0.0000973600000000, -0.0002605200000000 ] - [ 0.0015606300000000, 0.0000018700000000, 0.0000018700000000 ] - [ -0.0004362000000000, -0.0001540100000000, -0.0001540100000000 ] - [ -0.0004338000000000, 0.0001532500000000, 0.0001532500000000 ] - [ 0.0002008800000000, 0.0000000000000000, 0.0000000800000000 ] - [ -0.0000992700000000, 0.0000000000000000, -0.0000385400000000 ] - [ -0.0000957300000000, 0.0000000000000000, 0.0000382500000000 ] - [ 0.0015606300000000, -0.0000018700000000, 0.0000018700000000 ] - [ -0.0004362000000000, 0.0001540100000000, -0.0001540100000000 ] - [ -0.0004338000000000, -0.0001532500000000, 0.0001532500000000 ] - [ 0.0002008800000000, 0.0000000800000000, -0.0000000000000000 ] - [ -0.0000992700000000, -0.0000385400000000, -0.0000000000000000 ] - [ -0.0000957300000000, 0.0000382500000000, -0.0000000000000000 ] - [ 0.0000841000000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0000419500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000395500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002008800000000, -0.0000000800000000, -0.0000000000000000 ] - [ -0.0000992700000000, 0.0000385400000000, -0.0000000000000000 ] - [ -0.0000957300000000, -0.0000382500000000, -0.0000000000000000 ] - [ 0.0015606300000000, 0.0000018700000000, -0.0000018700000000 ] - [ -0.0004362000000000, -0.0001540100000000, 0.0001540100000000 ] - [ -0.0004338000000000, 0.0001532500000000, -0.0001532500000000 ] - [ 0.0002008800000000, 0.0000000000000000, -0.0000000800000000 ] - [ -0.0000992700000000, 0.0000000000000000, 0.0000385400000000 ] - [ -0.0000957300000000, 0.0000000000000000, -0.0000382500000000 ] - [ 0.0015606300000000, -0.0000018700000000, -0.0000018700000000 ] - [ -0.0004362000000000, 0.0001540100000000, 0.0001540100000000 ] - [ -0.0004338000000000, -0.0001532500000000, -0.0001532500000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011644800000000, -0.0000423700000000, -0.0000000000000000 ] - [ -0.0008963900000000, -0.0003198100000000, -0.0000000000000000 ] - [ -0.0008944500000000, 0.0003195400000000, -0.0000000000000000 ] - [ 0.0001065200000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000985600000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000981700000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0011644800000000, 0.0000423700000000, -0.0000000000000000 ] - [ -0.0008963900000000, 0.0003198100000000, -0.0000000000000000 ] - [ -0.0008944500000000, -0.0003195400000000, -0.0000000000000000 ] - [ 0.0004212800000000, 0.0000000200000000, 0.0000011800000000 ] - [ -0.0002215700000000, -0.0001592600000000, -0.0001813400000000 ] - [ -0.0002214000000000, 0.0001598800000000, 0.0001808800000000 ] - [ 0.0001351200000000, -0.0000000000000000, -0.0000004800000000 ] - [ -0.0000682400000000, -0.0000000000000000, -0.0000290500000000 ] - [ -0.0000682300000000, -0.0000000000000000, 0.0000284600000000 ] - [ 0.0004212800000000, -0.0000000200000000, 0.0000011800000000 ] - [ -0.0002215700000000, 0.0001592600000000, -0.0001813400000000 ] - [ -0.0002214000000000, -0.0001598800000000, 0.0001808800000000 ] - [ 0.0004212800000000, 0.0000000200000000, -0.0000011800000000 ] - [ -0.0002215700000000, -0.0001592600000000, 0.0001813400000000 ] - [ -0.0002214000000000, 0.0001598800000000, -0.0001808800000000 ] - [ 0.0001351200000000, -0.0000000000000000, 0.0000004800000000 ] - [ -0.0000682400000000, -0.0000000000000000, 0.0000290500000000 ] - [ -0.0000682300000000, -0.0000000000000000, -0.0000284600000000 ] - [ 0.0004212800000000, -0.0000000200000000, -0.0000011800000000 ] - [ -0.0002215700000000, 0.0001592600000000, 0.0001813400000000 ] - [ -0.0002214000000000, -0.0001598800000000, -0.0001808800000000 ] - [ -0.0000468000000000, -0.0000000000000000, -0.0009687500000000 ] - [ -0.0000217300000000, -0.0000000000000000, 0.0009479900000000 ] - [ -0.0003537000000000, -0.0000000000000000, 0.0000002900000000 ] - [ 0.0000736700000000, 0.0001537300000000, -0.0000968800000000 ] - [ 0.0000737600000000, -0.0001534900000000, 0.0000976800000000 ] - [ -0.0001582100000000, 0.0000001700000000, 0.0000003400000000 ] - [ 0.0000736700000000, -0.0001537300000000, -0.0000968800000000 ] - [ 0.0000737600000000, 0.0001534900000000, 0.0000976800000000 ] - [ -0.0001582100000000, -0.0000001700000000, 0.0000003400000000 ] - [ -0.0000468000000000, -0.0000000000000000, 0.0009687500000000 ] - [ -0.0000217300000000, -0.0000000000000000, -0.0009479900000000 ] - [ -0.0003537000000000, -0.0000000000000000, -0.0000002900000000 ] - [ 0.0000736700000000, 0.0001537300000000, 0.0000968800000000 ] - [ 0.0000737600000000, -0.0001534900000000, -0.0000976800000000 ] - [ -0.0001582100000000, 0.0000001700000000, -0.0000003400000000 ] - [ 0.0000736700000000, -0.0001537300000000, 0.0000968800000000 ] - [ 0.0000737600000000, 0.0001534900000000, -0.0000976800000000 ] - [ -0.0001582100000000, -0.0000001700000000, -0.0000003400000000 ] - [ 0.0000835000000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000832000000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0001715700000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000441600000000, 0.0000383500000000, -0.0000000000000000 ] - [ 0.0000438000000000, -0.0000382400000000, -0.0000000000000000 ] - [ -0.0000900300000000, 0.0000000400000000, -0.0000000000000000 ] - [ 0.0000441600000000, -0.0000383500000000, -0.0000000000000000 ] - [ 0.0000438000000000, 0.0000382400000000, -0.0000000000000000 ] - [ -0.0000900300000000, -0.0000000400000000, -0.0000000000000000 ] - [ -0.0047380800000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0007909500000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0007877200000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0001321900000000, -0.0000030600000000, -0.0000000000000000 ] - [ 0.0001419000000000, 0.0001975800000000, -0.0000000000000000 ] - [ 0.0001415500000000, -0.0001993600000000, -0.0000000000000000 ] - [ -0.0001321900000000, 0.0000030600000000, -0.0000000000000000 ] - [ 0.0001419000000000, -0.0001975800000000, -0.0000000000000000 ] - [ 0.0001415500000000, 0.0001993600000000, -0.0000000000000000 ] - [ -0.0004854900000000, -0.0000000000000000, -0.0000006200000000 ] - [ 0.0002552900000000, -0.0000000000000000, 0.0001942300000000 ] - [ 0.0002556800000000, -0.0000000000000000, -0.0001944200000000 ] - [ -0.0001057900000000, -0.0000004200000000, 0.0000000100000000 ] - [ 0.0000551600000000, 0.0000612900000000, 0.0000273600000000 ] - [ 0.0000551200000000, -0.0000611700000000, -0.0000271600000000 ] - [ -0.0001057900000000, 0.0000004200000000, 0.0000000100000000 ] - [ 0.0000551600000000, -0.0000612900000000, 0.0000273600000000 ] - [ 0.0000551200000000, 0.0000611700000000, -0.0000271600000000 ] - [ -0.0004854900000000, -0.0000000000000000, 0.0000006200000000 ] - [ 0.0002552900000000, -0.0000000000000000, -0.0001942300000000 ] - [ 0.0002556800000000, -0.0000000000000000, 0.0001944200000000 ] - [ -0.0001057900000000, -0.0000004200000000, -0.0000000100000000 ] - [ 0.0000551600000000, 0.0000612900000000, -0.0000273600000000 ] - [ 0.0000551200000000, -0.0000611700000000, 0.0000271600000000 ] - [ -0.0001057900000000, 0.0000004200000000, -0.0000000100000000 ] - [ 0.0000551600000000, -0.0000612900000000, -0.0000273600000000 ] - [ 0.0000551200000000, 0.0000611700000000, 0.0000271600000000 ] - [ -0.0010923700000000, -0.0000044800000000, 0.0000048200000000 ] - [ 0.0002977500000000, 0.0001942700000000, -0.0001545700000000 ] - [ 0.0002976900000000, -0.0001946000000000, 0.0001537500000000 ] - [ -0.0001202300000000, -0.0000000000000000, -0.0000000700000000 ] - [ 0.0000625700000000, -0.0000000000000000, -0.0000271700000000 ] - [ 0.0000624700000000, -0.0000000000000000, 0.0000247000000000 ] - [ -0.0010923700000000, 0.0000044800000000, 0.0000048200000000 ] - [ 0.0002977500000000, -0.0001942700000000, -0.0001545700000000 ] - [ 0.0002976900000000, 0.0001946000000000, 0.0001537500000000 ] - [ -0.0010923700000000, -0.0000044800000000, -0.0000048200000000 ] - [ 0.0002977500000000, 0.0001942700000000, 0.0001545700000000 ] - [ 0.0002976900000000, -0.0001946000000000, -0.0001537500000000 ] - [ -0.0001202300000000, -0.0000000000000000, 0.0000000700000000 ] - [ 0.0000625700000000, -0.0000000000000000, 0.0000271700000000 ] - [ 0.0000624700000000, -0.0000000000000000, -0.0000247000000000 ] - [ -0.0010923700000000, 0.0000044800000000, -0.0000048200000000 ] - [ 0.0002977500000000, -0.0001942700000000, 0.0001545700000000 ] - [ 0.0002976900000000, 0.0001946000000000, -0.0001537500000000 ] - [ -0.0001202500000000, -0.0000001000000000, -0.0000000000000000 ] - [ 0.0000625200000000, 0.0000318600000000, -0.0000000000000000 ] - [ 0.0000625300000000, -0.0000320500000000, -0.0000000000000000 ] - [ -0.0000600500000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000310100000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0000309700000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0001202500000000, 0.0000001000000000, -0.0000000000000000 ] - [ 0.0000625200000000, -0.0000318600000000, -0.0000000000000000 ] - [ 0.0000625300000000, 0.0000320500000000, -0.0000000000000000 ] - [ 0.0016010900000000, -0.0021333400000000, -0.0000000000000000 ] - [ 0.0016026000000000, 0.0021450000000000, -0.0000000000000000 ] - [ 0.0003960200000000, -0.0000000100000000, -0.0000000000000000 ] - [ -0.0000711100000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0000732500000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0001343600000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0016010900000000, 0.0021333400000000, -0.0000000000000000 ] - [ 0.0016026000000000, -0.0021450000000000, -0.0000000000000000 ] - [ 0.0003960200000000, 0.0000000100000000, -0.0000000000000000 ] - [ -0.0001152300000000, -0.0001950500000000, -0.0001944400000000 ] - [ -0.0001158200000000, 0.0001946600000000, 0.0001944200000000 ] - [ 0.0002069200000000, -0.0000000900000000, 0.0000001200000000 ] - [ -0.0000440900000000, -0.0000000000000000, -0.0000318200000000 ] - [ -0.0000439500000000, -0.0000000000000000, 0.0000320500000000 ] - [ 0.0000833500000000, -0.0000000000000000, 0.0000000700000000 ] - [ -0.0001152300000000, 0.0001950500000000, -0.0001944400000000 ] - [ -0.0001158200000000, -0.0001946600000000, 0.0001944200000000 ] - [ 0.0002069200000000, 0.0000000900000000, 0.0000001200000000 ] - [ -0.0001152300000000, -0.0001950500000000, 0.0001944400000000 ] - [ -0.0001158200000000, 0.0001946600000000, -0.0001944200000000 ] - [ 0.0002069200000000, -0.0000000900000000, -0.0000001200000000 ] - [ -0.0000440900000000, -0.0000000000000000, 0.0000318200000000 ] - [ -0.0000439500000000, -0.0000000000000000, -0.0000320500000000 ] - [ 0.0000833500000000, -0.0000000000000000, -0.0000000700000000 ] - [ -0.0001152300000000, 0.0001950500000000, 0.0001944400000000 ] - [ -0.0001158200000000, -0.0001946600000000, -0.0001944200000000 ] - [ 0.0002069200000000, 0.0000000900000000, -0.0000001200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0093808700000000, 0.0000000000000000 ] - [ -0.0011910800000000, 0.0002510800000000, 0.0000000000000000 ] - [ 0.0011910800000000, 0.0002510800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013309200000000, 0.0000000000000000 ] - [ 0.0000001400000000, -0.0004414200000000, 0.0000000000000000 ] - [ -0.0000001400000000, -0.0004414200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0086281700000000, 0.0000000000000000 ] - [ 0.0011851700000000, 0.0002483500000000, 0.0000000000000000 ] - [ -0.0011851700000000, 0.0002483500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002510800000000, -0.0011910800000000 ] - [ -0.0001034400000000, 0.0001148300000000, -0.0001034400000000 ] - [ 0.0001034400000000, 0.0001148300000000, -0.0001034400000000 ] - [ 0.0000000000000000, -0.0004414200000000, 0.0000001400000000 ] - [ -0.0000003000000000, -0.0002124300000000, -0.0000003000000000 ] - [ 0.0000003000000000, -0.0002124300000000, -0.0000003000000000 ] - [ 0.0000000000000000, 0.0002483500000000, 0.0011851700000000 ] - [ 0.0001031300000000, 0.0001131600000000, 0.0001031300000000 ] - [ -0.0001031300000000, 0.0001131600000000, 0.0001031300000000 ] - [ 0.0000000000000000, 0.0002510800000000, 0.0011910800000000 ] - [ -0.0001034400000000, 0.0001148300000000, 0.0001034400000000 ] - [ 0.0001034400000000, 0.0001148300000000, 0.0001034400000000 ] - [ 0.0000000000000000, -0.0004414200000000, -0.0000001400000000 ] - [ -0.0000003000000000, -0.0002124300000000, 0.0000003000000000 ] - [ 0.0000003000000000, -0.0002124300000000, 0.0000003000000000 ] - [ 0.0000000000000000, 0.0002483500000000, -0.0011851700000000 ] - [ 0.0001031300000000, 0.0001131600000000, -0.0001031300000000 ] - [ -0.0001031300000000, 0.0001131600000000, -0.0001031300000000 ] - [ -0.0000033100000000, 0.0015594900000000, -0.0000033100000000 ] - [ 0.0000033100000000, 0.0015594900000000, -0.0000033100000000 ] - [ 0.0000000000000000, 0.0002014900000000, 0.0000004100000000 ] - [ 0.0002595000000000, -0.0004352500000000, 0.0002595000000000 ] - [ -0.0002595000000000, -0.0004352500000000, 0.0002595000000000 ] - [ 0.0000000000000000, -0.0000975100000000, 0.0000579300000000 ] - [ -0.0002591700000000, -0.0004337800000000, -0.0002591700000000 ] - [ 0.0002591700000000, -0.0004337800000000, -0.0002591700000000 ] - [ 0.0000000000000000, -0.0000979000000000, -0.0000573100000000 ] - [ -0.0000033100000000, 0.0015594900000000, 0.0000033100000000 ] - [ 0.0000033100000000, 0.0015594900000000, 0.0000033100000000 ] - [ 0.0000000000000000, 0.0002014900000000, -0.0000004100000000 ] - [ 0.0002595000000000, -0.0004352500000000, -0.0002595000000000 ] - [ -0.0002595000000000, -0.0004352500000000, -0.0002595000000000 ] - [ 0.0000000000000000, -0.0000975100000000, -0.0000579300000000 ] - [ -0.0002591700000000, -0.0004337800000000, 0.0002591700000000 ] - [ 0.0002591700000000, -0.0004337800000000, 0.0002591700000000 ] - [ 0.0000000000000000, -0.0000979000000000, 0.0000573100000000 ] - [ 0.0000004100000000, 0.0002014900000000, 0.0000000000000000 ] - [ -0.0000004100000000, 0.0002014900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000864700000000, 0.0000000000000000 ] - [ 0.0000579300000000, -0.0000975100000000, 0.0000000000000000 ] - [ -0.0000579300000000, -0.0000975100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000417700000000, 0.0000000000000000 ] - [ -0.0000573100000000, -0.0000979000000000, 0.0000000000000000 ] - [ 0.0000573100000000, -0.0000979000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000424100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0383108700000000, 0.0000000000000000 ] - [ -0.0000012900000000, -0.0006596100000000, 0.0000000000000000 ] - [ 0.0000012900000000, -0.0006596100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0020932900000000, 0.0000000000000000 ] - [ 0.0001977500000000, 0.0003442000000000, 0.0000000000000000 ] - [ -0.0001977500000000, 0.0003442000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0020709500000000, 0.0000000000000000 ] - [ -0.0001969300000000, 0.0003436800000000, 0.0000000000000000 ] - [ 0.0001969300000000, 0.0003436800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006596100000000, -0.0000012900000000 ] - [ -0.0000005100000000, -0.0001229200000000, -0.0000005100000000 ] - [ 0.0000005100000000, -0.0001229200000000, -0.0000005100000000 ] - [ 0.0000000000000000, 0.0003442000000000, 0.0001977500000000 ] - [ 0.0000619600000000, 0.0000746200000000, 0.0000619600000000 ] - [ -0.0000619600000000, 0.0000746200000000, 0.0000619600000000 ] - [ 0.0000000000000000, 0.0003436800000000, -0.0001969300000000 ] - [ -0.0000616900000000, 0.0000747600000000, -0.0000616900000000 ] - [ 0.0000616900000000, 0.0000747600000000, -0.0000616900000000 ] - [ 0.0000000000000000, -0.0006596100000000, 0.0000012900000000 ] - [ -0.0000005100000000, -0.0001229200000000, 0.0000005100000000 ] - [ 0.0000005100000000, -0.0001229200000000, 0.0000005100000000 ] - [ 0.0000000000000000, 0.0003442000000000, -0.0001977500000000 ] - [ 0.0000619600000000, 0.0000746200000000, -0.0000619600000000 ] - [ -0.0000619600000000, 0.0000746200000000, -0.0000619600000000 ] - [ 0.0000000000000000, 0.0003436800000000, 0.0001969300000000 ] - [ -0.0000616900000000, 0.0000747600000000, 0.0000616900000000 ] - [ 0.0000616900000000, 0.0000747600000000, 0.0000616900000000 ] - [ 0.0000000000000000, 0.0016009500000000, -0.0041173400000000 ] - [ 0.0001537600000000, -0.0001163900000000, -0.0002604100000000 ] - [ -0.0001537600000000, -0.0001163900000000, -0.0002604100000000 ] - [ 0.0000000000000000, 0.0003953100000000, 0.0000002400000000 ] - [ 0.0000001200000000, 0.0002069500000000, 0.0000001200000000 ] - [ -0.0000001200000000, 0.0002069500000000, 0.0000001200000000 ] - [ 0.0000000000000000, 0.0016034100000000, 0.0040846900000000 ] - [ -0.0001538500000000, -0.0001147500000000, 0.0002600900000000 ] - [ 0.0001538500000000, -0.0001147500000000, 0.0002600900000000 ] - [ 0.0000000000000000, 0.0016009500000000, 0.0041173400000000 ] - [ 0.0001537600000000, -0.0001163900000000, 0.0002604100000000 ] - [ -0.0001537600000000, -0.0001163900000000, 0.0002604100000000 ] - [ 0.0000000000000000, 0.0003953100000000, -0.0000002400000000 ] - [ 0.0000001200000000, 0.0002069500000000, -0.0000001200000000 ] - [ -0.0000001200000000, 0.0002069500000000, -0.0000001200000000 ] - [ 0.0000000000000000, 0.0016034100000000, -0.0040846900000000 ] - [ -0.0001538500000000, -0.0001147500000000, -0.0002600900000000 ] - [ 0.0001538500000000, -0.0001147500000000, -0.0002600900000000 ] - [ 0.0000000000000000, -0.0000730600000000, 0.0000000000000000 ] - [ 0.0000273100000000, -0.0000436100000000, 0.0000000000000000 ] - [ -0.0000273100000000, -0.0000436100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001357600000000, 0.0000000000000000 ] - [ 0.0000000900000000, 0.0000822500000000, 0.0000000000000000 ] - [ -0.0000000900000000, 0.0000822500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000727100000000, 0.0000000000000000 ] - [ -0.0000271000000000, -0.0000432000000000, 0.0000000000000000 ] - [ 0.0000271000000000, -0.0000432000000000, 0.0000000000000000 ] - [ -0.0041173400000000, 0.0016009500000000, 0.0000000000000000 ] - [ 0.0041173400000000, 0.0016009500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000730600000000, 0.0000000000000000 ] - [ 0.0000002400000000, 0.0003953100000000, 0.0000000000000000 ] - [ -0.0000002400000000, 0.0003953100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001357600000000, 0.0000000000000000 ] - [ 0.0040846900000000, 0.0016034100000000, 0.0000000000000000 ] - [ -0.0040846900000000, 0.0016034100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000727100000000, 0.0000000000000000 ] - [ -0.0002604100000000, -0.0001163900000000, 0.0001537600000000 ] - [ 0.0002604100000000, -0.0001163900000000, 0.0001537600000000 ] - [ 0.0000000000000000, -0.0000436100000000, 0.0000273100000000 ] - [ 0.0000001200000000, 0.0002069500000000, 0.0000001200000000 ] - [ -0.0000001200000000, 0.0002069500000000, 0.0000001200000000 ] - [ 0.0000000000000000, 0.0000822500000000, 0.0000000900000000 ] - [ 0.0002600900000000, -0.0001147500000000, -0.0001538500000000 ] - [ -0.0002600900000000, -0.0001147500000000, -0.0001538500000000 ] - [ 0.0000000000000000, -0.0000432000000000, -0.0000271000000000 ] - [ -0.0002604100000000, -0.0001163900000000, -0.0001537600000000 ] - [ 0.0002604100000000, -0.0001163900000000, -0.0001537600000000 ] - [ 0.0000000000000000, -0.0000436100000000, -0.0000273100000000 ] - [ 0.0000001200000000, 0.0002069500000000, -0.0000001200000000 ] - [ -0.0000001200000000, 0.0002069500000000, -0.0000001200000000 ] - [ 0.0000000000000000, 0.0000822500000000, -0.0000000900000000 ] - [ 0.0002600900000000, -0.0001147500000000, 0.0001538500000000 ] - [ -0.0002600900000000, -0.0001147500000000, 0.0001538500000000 ] - [ 0.0000000000000000, -0.0000432000000000, 0.0000271000000000 ]