# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c8a71c1-1928-43e5-9b9d-0efa1d77df6c/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 Rb3NaBe2F8 / P-3m1 (164) / materials id 13630](https://mdr.nims.go.jp/datasets/5be4ba7f-0b5a-425c-b050-d22648f9ea0e) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.753796150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.876898080000000, 4.982933640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.482115820000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259586980000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740413020000000 ] mass: 9.012182 - symbol: F # 3 coordinates: [ 0.371536770000000, 0.185768390000000, 0.817580350000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.628463230000000, 0.814231610000000, 0.182419650000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.814231610000000, 0.628463230000000, 0.817580350000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.814231610000000, 0.185768390000000, 0.817580350000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.462891130000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.537108870000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.185768390000000, 0.371536770000000, 0.182419650000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.185768390000000, 0.814231610000000, 0.182419650000000 ] mass: 18.998403 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Rb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.823682610000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176317390000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.173798301839386, 0.100342496407195, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200684992465603, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133652034271771 ] # c*unit_cell: lattice: - [ 5.753796150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.876898080000000, 4.982933640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.482115820000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259586980000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740413020000000 ] mass: 9.012182 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.371536770000000, 0.185768390000000, 0.817580350000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.628463230000000, 0.814231610000000, 0.182419650000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.814231610000000, 0.628463230000000, 0.817580350000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.814231610000000, 0.185768390000000, 0.817580350000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.462891130000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.537108870000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.185768390000000, 0.371536770000000, 0.182419650000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.185768390000000, 0.814231610000000, 0.182419650000000 ] mass: 18.998403 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.823682610000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176317390000000 ] mass: 85.467800 reduced_to: 14supercell: lattice: - [ 11.507592300000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.753796160000000, 9.965867279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.964231640000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.129793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.129793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.129793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.129793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.629793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.629793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.629793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.629793490000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.370206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.370206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.370206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.370206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.870206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.870206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.870206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.870206510000000 ] mass: 9.012182 reduced_to: 9 - symbol: F # 17 coordinates: [ 0.185768385000000, 0.092884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.685768385000000, 0.092884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.185768385000000, 0.592884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.685768385000000, 0.592884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.185768385000000, 0.092884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 22 coordinates: [ 0.685768385000000, 0.092884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 23 coordinates: [ 0.185768385000000, 0.592884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.685768385000000, 0.592884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 25 coordinates: [ 0.314231615000000, 0.407115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.814231615000000, 0.407115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.314231615000000, 0.907115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.814231615000000, 0.907115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.314231615000000, 0.407115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.814231615000000, 0.407115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.314231615000000, 0.907115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 32 coordinates: [ 0.814231615000000, 0.907115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.407115805000000, 0.314231615000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.907115805000000, 0.314231615000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.407115805000000, 0.814231615000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.907115805000000, 0.814231615000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.407115805000000, 0.314231615000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.907115805000000, 0.314231615000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.407115805000000, 0.814231615000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.907115805000000, 0.814231615000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.407115805000000, 0.092884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.907115805000000, 0.092884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.407115805000000, 0.592884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.907115805000000, 0.592884195000000, 0.408790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.407115805000000, 0.092884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 46 coordinates: [ 0.907115805000000, 0.092884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 47 coordinates: [ 0.407115805000000, 0.592884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.907115805000000, 0.592884195000000, 0.908790175000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.231445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.231445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.231445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.231445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.731445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.731445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.731445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.731445565000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.268554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.268554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.268554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.268554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.768554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.768554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.768554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.768554435000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.092884195000000, 0.185768385000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.592884195000000, 0.185768385000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.092884195000000, 0.685768385000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.592884195000000, 0.685768385000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.092884195000000, 0.185768385000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.592884195000000, 0.185768385000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.092884195000000, 0.685768385000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.592884195000000, 0.685768385000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.092884195000000, 0.407115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.592884195000000, 0.407115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.092884195000000, 0.907115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.592884195000000, 0.907115805000000, 0.091209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.092884195000000, 0.407115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.592884195000000, 0.407115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.092884195000000, 0.907115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.592884195000000, 0.907115805000000, 0.591209825000000 ] mass: 18.998403 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Rb # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.411841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.411841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.411841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.411841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.911841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.911841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.911841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.911841305000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.088158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.088158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.088158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.088158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.588158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.588158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.588158695000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.588158695000000 ] mass: 85.467800 reduced_to: 105born_effective_charge:- # 1 (Be) - [ 1.673802600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.673802600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.767818240000000 ]- # 2 (Be) - [ 1.673802600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.673802600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.767818240000000 ]- # 3 (F) - [ -1.147708100000000, -0.105706270000000, 0.083353550000000 ] - [ -0.105706270000000, -1.025649010000000, 0.048124190000000 ] - [ 0.086247050000000, 0.049794760000000, -0.919712690000000 ]- # 4 (F) - [ -1.147708100000000, -0.105706270000000, 0.083353550000000 ] - [ -0.105706270000000, -1.025649010000000, 0.048124190000000 ] - [ 0.086247050000000, 0.049794760000000, -0.919712690000000 ]- # 5 (F) - [ -0.964619467340703, -0.000000001409899, -0.000000003946513 ] - [ -0.000000001292912, -1.208737642659297, -0.096248386668283 ] - [ 0.000000002159212, -0.099589516433220, -0.919712690000000 ]- # 6 (F) - [ -1.147708097659297, 0.105706271601850, -0.083353546053487 ] - [ 0.105706271100961, -1.025649012340703, 0.048124196668283 ] - [ -0.086247052159212, 0.049794756433220, -0.919712690000000 ]- # 7 (F) - [ -0.806446930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.806446930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.414901390000000 ]- # 8 (F) - [ -0.806446930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.806446930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.414901390000000 ]- # 9 (F) - [ -0.964619467340703, -0.000000001409899, -0.000000003946513 ] - [ -0.000000001292912, -1.208737642659297, -0.096248386668283 ] - [ 0.000000002159212, -0.099589516433220, -0.919712690000000 ]- # 10 (F) - [ -1.147708097659297, 0.105706271601850, -0.083353546053487 ] - [ 0.105706271100961, -1.025649012340703, 0.048124196668283 ] - [ -0.086247052159212, 0.049794756433220, -0.919712690000000 ]- # 11 (Na) - [ 1.111531060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.111531060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.068786670000000 ]- # 12 (Rb) - [ 1.227421690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.227421690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239030160000000 ]- # 13 (Rb) - [ 1.218985550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.218985550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265595460000000 ]- # 14 (Rb) - [ 1.227421690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.227421690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.239030160000000 ]dielectric_constant: - [ 2.032763550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.032763560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.041221120000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1630484000000000, -0.0023394500000000, 0.0022688600000000 ] - [ 0.0044712500000000, 0.0000007900000000, 0.0002874800000000 ] - [ -0.0001266300000000, -0.0026527600000000, 0.0001558300000000 ] - [ -0.0001192100000000, 0.0026520000000000, 0.0004174000000000 ] - [ -0.0003094200000000, -0.0000003900000000, 0.0002853000000000 ] - [ 0.0003035100000000, -0.0000002800000000, 0.0002859100000000 ] - [ 0.0000004200000000, -0.0001748800000000, 0.0002886000000000 ] - [ 0.0000013400000000, 0.0001743900000000, 0.0002829200000000 ] - [ 0.0000327100000000, -0.0005130400000000, 0.0016449700000000 ] - [ 0.0000420700000000, 0.0005137400000000, -0.0022043000000000 ] - [ -0.0008517500000000, -0.0000032100000000, -0.0002889500000000 ] - [ 0.0009033400000000, 0.0000023300000000, -0.0002853100000000 ] - [ 0.0000878600000000, -0.0013611000000000, -0.0015601300000000 ] - [ 0.0000959900000000, 0.0013574200000000, 0.0009825400000000 ] - [ -0.0022622800000000, -0.0000011000000000, -0.0002865100000000 ] - [ 0.0010411500000000, 0.0000018800000000, -0.0002866600000000 ] - [ 0.0004041000000000, 0.0003083300000000, -0.0003640500000000 ] - [ -0.0004438900000000, -0.0003041400000000, 0.0005371200000000 ] - [ 0.0005413900000000, 0.0002694300000000, 0.0003689200000000 ] - [ -0.0006115100000000, -0.0002856300000000, -0.0002776700000000 ] - [ 0.0005214100000000, 0.0006093000000000, 0.0006590400000000 ] - [ -0.0005819300000000, -0.0004971800000000, -0.0004213800000000 ] - [ 0.0012686000000000, 0.0011936100000000, -0.0014223900000000 ] - [ -0.0008761300000000, -0.0004273600000000, 0.0005343300000000 ] - [ 0.0578644000000000, 0.0208706800000000, -0.0159527600000000 ] - [ -0.0037459900000000, -0.0002619100000000, 0.0001566400000000 ] - [ 0.0000268800000000, 0.0012164600000000, -0.0001997700000000 ] - [ 0.0000633700000000, -0.0011476500000000, -0.0000130800000000 ] - [ 0.0001887300000000, 0.0000224700000000, -0.0001132100000000 ] - [ -0.0001789900000000, -0.0000300900000000, -0.0000430400000000 ] - [ 0.0000091600000000, 0.0000784900000000, -0.0000917700000000 ] - [ 0.0000041600000000, -0.0000827800000000, -0.0000603500000000 ] - [ -0.0000202800000000, 0.0001058100000000, -0.0006580700000000 ] - [ -0.0000253200000000, -0.0000979300000000, 0.0008074200000000 ] - [ 0.0000887100000000, 0.0000074700000000, 0.0000768900000000 ] - [ -0.0001129600000000, 0.0000017200000000, 0.0000766200000000 ] - [ -0.0006613600000000, 0.0009463300000000, 0.0021618800000000 ] - [ -0.0006639700000000, -0.0009382000000000, -0.0020032300000000 ] - [ 0.0002860400000000, 0.0000052600000000, 0.0000764100000000 ] - [ -0.0001331600000000, 0.0000028800000000, 0.0000758400000000 ] - [ -0.0004291400000000, 0.0003026700000000, -0.0003888900000000 ] - [ 0.0004143600000000, -0.0003133700000000, 0.0005163200000000 ] - [ 0.0005614200000000, -0.0002710200000000, -0.0002157300000000 ] - [ -0.0005920700000000, 0.0002789700000000, 0.0004289100000000 ] - [ -0.0005628400000000, 0.0004942200000000, 0.0005792700000000 ] - [ 0.0005308500000000, -0.0006140700000000, -0.0005083400000000 ] - [ 0.0012873200000000, -0.0011966400000000, 0.0015754200000000 ] - [ -0.0008638600000000, 0.0004237200000000, -0.0003820500000000 ] - [ 0.0218309200000000, 0.0000225500000000, -0.0006273400000000 ] - [ -0.0015315200000000, -0.0000005300000000, -0.0001954300000000 ] - [ 0.0000024800000000, 0.0008847000000000, -0.0000971700000000 ] - [ 0.0000003700000000, -0.0008854500000000, -0.0002918200000000 ] - [ 0.0001820500000000, -0.0000001700000000, -0.0001958500000000 ] - [ -0.0002232700000000, -0.0000003900000000, -0.0001933100000000 ] - [ -0.0000050800000000, 0.0001258000000000, -0.0002189100000000 ] - [ -0.0000054000000000, -0.0001260400000000, -0.0001686300000000 ] - [ -0.0007047500000000, 0.0010266800000000, -0.0019388100000000 ] - [ -0.0007063600000000, -0.0010190800000000, 0.0023084900000000 ] - [ 0.0010660800000000, 0.0000044700000000, 0.0001953700000000 ] - [ -0.0007183200000000, -0.0000020100000000, 0.0001941200000000 ] - [ 0.0000061000000000, 0.0002585900000000, 0.0007884200000000 ] - [ 0.0000041700000000, -0.0002582100000000, -0.0003974700000000 ] - [ 0.0004527000000000, 0.0000004000000000, 0.0001944400000000 ] - [ -0.0002368900000000, -0.0000003700000000, 0.0001935100000000 ] - [ 0.0219610300000000, 0.0002649100000000, 0.0000074900000000 ] - [ -0.0020789700000000, -0.0000033400000000, -0.0000758900000000 ] - [ -0.0006285500000000, 0.0028585400000000, 0.0000934800000000 ] - [ -0.0006283800000000, -0.0028657900000000, -0.0002436900000000 ] - [ 0.0001444200000000, -0.0000050000000000, -0.0000753100000000 ] - [ -0.0001321600000000, -0.0000047300000000, -0.0000763400000000 ] - [ 0.0000053100000000, 0.0001277100000000, -0.0000587700000000 ] - [ 0.0000054300000000, -0.0001350900000000, -0.0000929500000000 ] - [ 0.0547329300000000, -0.0187972400000000, 0.0141740700000000 ] - [ -0.0037681400000000, 0.0002604900000000, -0.0003067600000000 ] - [ 0.0000557300000000, 0.0011477800000000, -0.0001395000000000 ] - [ 0.0000079400000000, -0.0012041400000000, 0.0000459800000000 ] - [ 0.0001695400000000, -0.0000175900000000, -0.0000377900000000 ] - [ -0.0001934700000000, 0.0000328600000000, -0.0001087000000000 ] - [ -0.0000149700000000, 0.0000875600000000, -0.0000927900000000 ] - [ -0.0000076600000000, -0.0000747800000000, -0.0000604700000000 ] - [ -0.0007857800000000, 0.0000070200000000, 0.0000051300000000 ] - [ 0.0008402400000000, -0.0000023100000000, -0.0000015200000000 ] - [ 0.0036876700000000, -0.0025786700000000, 0.0034580100000000 ] - [ 0.0036986400000000, 0.0025931600000000, -0.0034717700000000 ] - [ -0.0001617000000000, 0.0000007900000000, -0.0000010200000000 ] - [ 0.0001580000000000, -0.0000005700000000, 0.0000003200000000 ] - [ -0.0000026600000000, -0.0000912100000000, -0.0003013600000000 ] - [ -0.0000053100000000, 0.0000905800000000, 0.0003021200000000 ] - [ -0.0008524100000000, -0.0000003200000000, 0.0002198600000000 ] - [ 0.0007126400000000, 0.0000000200000000, 0.0002287300000000 ] - [ -0.0000026200000000, -0.0004130800000000, 0.0001429000000000 ] - [ -0.0000021100000000, 0.0004125200000000, 0.0003119100000000 ] - [ -0.0045933800000000, -0.0000034100000000, 0.0002442300000000 ] - [ 0.0014303600000000, 0.0000003400000000, 0.0002249100000000 ] - [ 0.0000588800000000, -0.0007917800000000, 0.0003082800000000 ] - [ 0.0000603200000000, 0.0007910000000000, 0.0001450900000000 ] - [ -0.0012057200000000, 0.0000102800000000, -0.0000057900000000 ] - [ 0.0007030500000000, -0.0000025300000000, 0.0000017000000000 ] - [ 0.0027324500000000, -0.0022665000000000, -0.0038560700000000 ] - [ 0.0027372800000000, 0.0022838600000000, 0.0038762700000000 ] - [ -0.0002165300000000, 0.0000004700000000, 0.0000002800000000 ] - [ 0.0002060700000000, -0.0000005200000000, -0.0000006800000000 ] - [ 0.0000466000000000, -0.0001515500000000, 0.0004512600000000 ] - [ 0.0000449500000000, 0.0001514100000000, -0.0004523400000000 ] - [ 0.0057677800000000, -0.0061853700000000, -0.0017237200000000 ] - [ 0.0057238600000000, 0.0061281600000000, 0.0012472300000000 ] - [ -0.0049177800000000, -0.0000141600000000, -0.0002228000000000 ] - [ 0.0012728400000000, 0.0000029000000000, -0.0002271600000000 ] - [ -0.0000003800000000, -0.0000739100000000, -0.0001845300000000 ] - [ 0.0000015900000000, 0.0000742000000000, -0.0002698300000000 ] - [ -0.0001275800000000, -0.0000007300000000, -0.0002275000000000 ] - [ 0.0001279800000000, 0.0000006000000000, -0.0002270300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2178864900000000 ] - [ 0.0000000000000000, 0.0001521100000000, -0.0018862800000000 ] - [ -0.0001317300000000, -0.0000760600000000, -0.0018862800000000 ] - [ 0.0001317300000000, -0.0000760600000000, -0.0018862800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033937600000000 ] - [ 0.0000000000000000, -0.0000037000000000, 0.0015300200000000 ] - [ 0.0000032000000000, 0.0000018500000000, 0.0015300200000000 ] - [ -0.0000032000000000, 0.0000018500000000, 0.0015300200000000 ] - [ 0.0019278000000000, -0.0011130100000000, 0.0008321100000000 ] - [ -0.0019278000000000, -0.0011130100000000, 0.0008321100000000 ] - [ 0.0000000000000000, 0.0022260300000000, 0.0008321100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005611200000000 ] - [ -0.0012681100000000, 0.0007321400000000, 0.0012020700000000 ] - [ 0.0012681100000000, 0.0007321400000000, 0.0012020700000000 ] - [ 0.0000000000000000, -0.0014642800000000, 0.0012020700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004389900000000 ] - [ -0.0007453900000000, 0.0010018700000000, -0.0007297200000000 ] - [ 0.0006664700000000, 0.0003847900000000, -0.0003492400000000 ] - [ 0.0004949500000000, -0.0011464600000000, -0.0007297200000000 ] - [ -0.0002434000000000, -0.0001405300000000, -0.0000783100000000 ] - [ 0.0009997700000000, -0.0008584300000000, -0.0008735200000000 ] - [ -0.0004767800000000, -0.0002752700000000, -0.0001045300000000 ] - [ -0.0002435400000000, 0.0012950400000000, -0.0008735200000000 ] - [ 0.0002928100000000, 0.0001690600000000, -0.0001616700000000 ] - [ -0.0158614800000000, -0.0091576300000000, 0.0299132000000000 ] - [ -0.0008273300000000, 0.0000147200000000, 0.0009822100000000 ] - [ -0.0000531600000000, -0.0000306900000000, 0.0006612000000000 ] - [ -0.0004009200000000, -0.0007238500000000, 0.0009822100000000 ] - [ -0.0000655100000000, -0.0000378200000000, -0.0016024700000000 ] - [ 0.0001551600000000, -0.0000003000000000, -0.0007500600000000 ] - [ 0.0000771000000000, 0.0000445100000000, -0.0006804100000000 ] - [ 0.0000773200000000, 0.0001345200000000, -0.0007500600000000 ] - [ -0.0012403400000000, 0.0001445900000000, -0.0007297200000000 ] - [ 0.0012403400000000, 0.0001445900000000, -0.0007297200000000 ] - [ 0.0000000000000000, -0.0007695700000000, -0.0003492400000000 ] - [ 0.0000000000000000, 0.0002810500000000, -0.0000783100000000 ] - [ 0.0012433100000000, -0.0004366100000000, -0.0008735200000000 ] - [ -0.0012433100000000, -0.0004366100000000, -0.0008735200000000 ] - [ 0.0000000000000000, 0.0005505400000000, -0.0001045300000000 ] - [ 0.0000000000000000, -0.0003381100000000, -0.0001616700000000 ] - [ -0.0006664700000000, 0.0003847900000000, -0.0003492400000000 ] - [ 0.0007453900000000, 0.0010018700000000, -0.0007297200000000 ] - [ -0.0004949500000000, -0.0011464600000000, -0.0007297200000000 ] - [ 0.0002434000000000, -0.0001405300000000, -0.0000783100000000 ] - [ 0.0004767800000000, -0.0002752700000000, -0.0001045300000000 ] - [ -0.0009997700000000, -0.0008584300000000, -0.0008735200000000 ] - [ 0.0002435400000000, 0.0012950400000000, -0.0008735200000000 ] - [ -0.0002928100000000, 0.0001690600000000, -0.0001616700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1229714100000000 ] - [ 0.0000000000000000, 0.0000064900000000, 0.0012587400000000 ] - [ -0.0000056200000000, -0.0000032500000000, 0.0012587400000000 ] - [ 0.0000056200000000, -0.0000032500000000, 0.0012587400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030899800000000 ] - [ 0.0000000000000000, 0.0000078500000000, -0.0011303700000000 ] - [ -0.0000068000000000, -0.0000039200000000, -0.0011303700000000 ] - [ 0.0000068000000000, -0.0000039200000000, -0.0011303700000000 ] - [ -0.0022312300000000, 0.0012882000000000, 0.0008335400000000 ] - [ 0.0022312300000000, 0.0012882000000000, 0.0008335400000000 ] - [ 0.0000000000000000, -0.0025764100000000, 0.0008335400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008456000000000 ] - [ 0.0002730400000000, -0.0001576400000000, -0.0011341200000000 ] - [ -0.0002730400000000, -0.0001576400000000, -0.0011341200000000 ] - [ 0.0000000000000000, 0.0003152700000000, -0.0011341200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005657400000000 ] - [ 0.0000000000000000, 0.0183152600000000, 0.0299132000000000 ] - [ 0.0000000000000000, 0.0000613800000000, 0.0006612000000000 ] - [ -0.0004264100000000, 0.0007091300000000, 0.0009822100000000 ] - [ 0.0004264100000000, 0.0007091300000000, 0.0009822100000000 ] - [ 0.0000000000000000, 0.0000756400000000, -0.0016024700000000 ] - [ 0.0000000000000000, -0.0000890300000000, -0.0006804100000000 ] - [ 0.0000778300000000, -0.0001342200000000, -0.0007500600000000 ] - [ -0.0000778300000000, -0.0001342200000000, -0.0007500600000000 ] - [ 0.0158614800000000, -0.0091576300000000, 0.0299132000000000 ] - [ 0.0008273300000000, 0.0000147200000000, 0.0009822100000000 ] - [ 0.0004009200000000, -0.0007238500000000, 0.0009822100000000 ] - [ 0.0000531600000000, -0.0000306900000000, 0.0006612000000000 ] - [ 0.0000655100000000, -0.0000378200000000, -0.0016024700000000 ] - [ -0.0001551600000000, -0.0000003000000000, -0.0007500600000000 ] - [ -0.0000773200000000, 0.0001345200000000, -0.0007500600000000 ] - [ -0.0000771000000000, 0.0000445100000000, -0.0006804100000000 ] - [ 0.0000000000000000, 0.0026051500000000, 0.0007319700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002657100000000 ] - [ 0.0022561200000000, -0.0013025700000000, 0.0007319700000000 ] - [ -0.0022561200000000, -0.0013025700000000, 0.0007319700000000 ] - [ 0.0000000000000000, -0.0006112800000000, 0.0009439100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005757100000000 ] - [ -0.0005293800000000, 0.0003056400000000, 0.0009439100000000 ] - [ 0.0005293800000000, 0.0003056400000000, 0.0009439100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072566800000000 ] - [ 0.0000000000000000, 0.0000778900000000, 0.0004406000000000 ] - [ -0.0000674500000000, -0.0000389400000000, 0.0004406000000000 ] - [ 0.0000674500000000, -0.0000389400000000, 0.0004406000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102347100000000 ] - [ 0.0000000000000000, -0.0000381700000000, 0.0004665200000000 ] - [ 0.0000330500000000, 0.0000190800000000, 0.0004665200000000 ] - [ -0.0000330500000000, 0.0000190800000000, 0.0004665200000000 ] - [ 0.0000000000000000, -0.0039808100000000, -0.0019280500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011280600000000 ] - [ -0.0034474800000000, 0.0019904000000000, -0.0019280500000000 ] - [ 0.0034474800000000, 0.0019904000000000, -0.0019280500000000 ] - [ 0.0000000000000000, 0.0003263700000000, 0.0012129800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008247800000000 ] - [ 0.0002826400000000, -0.0001631900000000, 0.0012129800000000 ] - [ -0.0002826400000000, -0.0001631900000000, 0.0012129800000000 ] - [ -0.0021032900000000, 0.0012143300000000, -0.0033161500000000 ] - [ 0.0021032900000000, 0.0012143300000000, -0.0033161500000000 ] - [ 0.0000000000000000, -0.0024286700000000, -0.0033161500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012029000000000 ] - [ 0.0002180400000000, -0.0001258900000000, 0.0009666400000000 ] - [ -0.0002180400000000, -0.0001258900000000, 0.0009666400000000 ] - [ 0.0000000000000000, 0.0002517700000000, 0.0009666400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005191600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2095929900000000 ] - [ 0.0000000000000000, -0.0001501800000000, 0.0024515300000000 ] - [ 0.0001300600000000, 0.0000750900000000, 0.0024515300000000 ] - [ -0.0001300600000000, 0.0000750900000000, 0.0024515300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028294300000000 ] - [ 0.0000000000000000, 0.0000034700000000, -0.0009550800000000 ] - [ -0.0000030000000000, -0.0000017300000000, -0.0009550800000000 ] - [ 0.0000030000000000, -0.0000017300000000, -0.0009550800000000 ] - [ -0.0019209100000000, 0.0011090400000000, -0.0014035800000000 ] - [ 0.0019209100000000, 0.0011090400000000, -0.0014035800000000 ] - [ 0.0000000000000000, -0.0022180700000000, -0.0014035800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000160200000000 ] - [ 0.0012751300000000, -0.0007362000000000, -0.0017699500000000 ] - [ -0.0012751300000000, -0.0007362000000000, -0.0017699500000000 ] - [ 0.0000000000000000, 0.0014723900000000, -0.0017699500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010072400000000 ] - [ 0.0007319900000000, -0.0010041600000000, 0.0008816500000000 ] - [ -0.0006751700000000, -0.0003898100000000, 0.0005029800000000 ] - [ -0.0005036300000000, 0.0011360000000000, 0.0008816500000000 ] - [ 0.0002295600000000, 0.0001325400000000, 0.0002345000000000 ] - [ -0.0010150800000000, 0.0008605700000000, 0.0010211400000000 ] - [ 0.0004731300000000, 0.0002731600000000, 0.0002515300000000 ] - [ 0.0002377400000000, -0.0013093700000000, 0.0010211400000000 ] - [ -0.0002944800000000, -0.0001700200000000, 0.0003083100000000 ] - [ 0.0162605700000000, 0.0093880400000000, -0.0300057100000000 ] - [ 0.0008314500000000, -0.0000078700000000, -0.0011336800000000 ] - [ 0.0000652000000000, 0.0000376400000000, -0.0008137200000000 ] - [ 0.0004089100000000, 0.0007239900000000, -0.0011336800000000 ] - [ 0.0000750900000000, 0.0000433500000000, 0.0014500400000000 ] - [ -0.0001473000000000, 0.0000038600000000, 0.0005975500000000 ] - [ -0.0000606100000000, -0.0000350000000000, 0.0005246500000000 ] - [ -0.0000703000000000, -0.0001295000000000, 0.0005975500000000 ] - [ 0.0012356200000000, -0.0001318400000000, 0.0008816500000000 ] - [ -0.0012356200000000, -0.0001318400000000, 0.0008816500000000 ] - [ 0.0000000000000000, 0.0007796200000000, 0.0005029800000000 ] - [ 0.0000000000000000, -0.0002650800000000, 0.0002345000000000 ] - [ -0.0012528200000000, 0.0004488000000000, 0.0010211400000000 ] - [ 0.0012528200000000, 0.0004488000000000, 0.0010211400000000 ] - [ 0.0000000000000000, -0.0005463200000000, 0.0002515300000000 ] - [ 0.0000000000000000, 0.0003400300000000, 0.0003083100000000 ] - [ 0.0006751700000000, -0.0003898100000000, 0.0005029800000000 ] - [ -0.0007319900000000, -0.0010041600000000, 0.0008816500000000 ] - [ 0.0005036300000000, 0.0011360000000000, 0.0008816500000000 ] - [ -0.0002295600000000, 0.0001325400000000, 0.0002345000000000 ] - [ -0.0004731300000000, 0.0002731600000000, 0.0002515300000000 ] - [ 0.0010150800000000, 0.0008605700000000, 0.0010211400000000 ] - [ -0.0002377400000000, -0.0013093700000000, 0.0010211400000000 ] - [ 0.0002944800000000, -0.0001700200000000, 0.0003083100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1146172500000000 ] - [ 0.0000000000000000, -0.0000068700000000, -0.0016390300000000 ] - [ 0.0000059500000000, 0.0000034300000000, -0.0016390300000000 ] - [ -0.0000059500000000, 0.0000034300000000, -0.0016390300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027193800000000 ] - [ 0.0000000000000000, -0.0000077400000000, 0.0007386000000000 ] - [ 0.0000067000000000, 0.0000038700000000, 0.0007386000000000 ] - [ -0.0000067000000000, 0.0000038700000000, 0.0007386000000000 ] - [ 0.0022200200000000, -0.0012817300000000, -0.0004377800000000 ] - [ -0.0022200200000000, -0.0012817300000000, -0.0004377800000000 ] - [ 0.0000000000000000, 0.0025634600000000, -0.0004377800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004535800000000 ] - [ -0.0002753600000000, 0.0001589800000000, 0.0015201700000000 ] - [ 0.0002753600000000, 0.0001589800000000, 0.0015201700000000 ] - [ 0.0000000000000000, -0.0003179600000000, 0.0015201700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009515900000000 ] - [ 0.0000000000000000, -0.0187760800000000, -0.0300057100000000 ] - [ 0.0000000000000000, -0.0000752800000000, -0.0008137200000000 ] - [ 0.0004225400000000, -0.0007161200000000, -0.0011336800000000 ] - [ -0.0004225400000000, -0.0007161200000000, -0.0011336800000000 ] - [ 0.0000000000000000, -0.0000867000000000, 0.0014500400000000 ] - [ 0.0000000000000000, 0.0000699900000000, 0.0005246500000000 ] - [ -0.0000770000000000, 0.0001256300000000, 0.0005975500000000 ] - [ 0.0000770000000000, 0.0001256300000000, 0.0005975500000000 ] - [ -0.0162605700000000, 0.0093880400000000, -0.0300057100000000 ] - [ -0.0008314500000000, -0.0000078700000000, -0.0011336800000000 ] - [ -0.0004089100000000, 0.0007239900000000, -0.0011336800000000 ] - [ -0.0000652000000000, 0.0000376400000000, -0.0008137200000000 ] - [ -0.0000750900000000, 0.0000433500000000, 0.0014500400000000 ] - [ 0.0001473000000000, 0.0000038600000000, 0.0005975500000000 ] - [ 0.0000703000000000, -0.0001295000000000, 0.0005975500000000 ] - [ 0.0000606100000000, -0.0000350000000000, 0.0005246500000000 ] - [ 0.0000000000000000, -0.0026077800000000, -0.0007180800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002690400000000 ] - [ -0.0022584100000000, 0.0013038900000000, -0.0007180800000000 ] - [ 0.0022584100000000, 0.0013038900000000, -0.0007180800000000 ] - [ 0.0000000000000000, 0.0006086300000000, -0.0009424400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005758400000000 ] - [ 0.0005270900000000, -0.0003043200000000, -0.0009424400000000 ] - [ -0.0005270900000000, -0.0003043200000000, -0.0009424400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067562200000000 ] - [ 0.0000000000000000, -0.0000771600000000, 0.0000110800000000 ] - [ 0.0000668300000000, 0.0000385800000000, 0.0000110800000000 ] - [ -0.0000668300000000, 0.0000385800000000, 0.0000110800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099072700000000 ] - [ 0.0000000000000000, 0.0000380000000000, -0.0000072400000000 ] - [ -0.0000329100000000, -0.0000190000000000, -0.0000072400000000 ] - [ 0.0000329100000000, -0.0000190000000000, -0.0000072400000000 ] - [ 0.0000000000000000, 0.0039656300000000, 0.0019102100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011214100000000 ] - [ 0.0034343400000000, -0.0019828200000000, 0.0019102100000000 ] - [ -0.0034343400000000, -0.0019828200000000, 0.0019102100000000 ] - [ 0.0000000000000000, -0.0003296800000000, -0.0012117200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008232500000000 ] - [ -0.0002855100000000, 0.0001648400000000, -0.0012117200000000 ] - [ 0.0002855100000000, 0.0001648400000000, -0.0012117200000000 ] - [ 0.0020784500000000, -0.0011999900000000, 0.0028711200000000 ] - [ -0.0020784500000000, -0.0011999900000000, 0.0028711200000000 ] - [ 0.0000000000000000, 0.0023999900000000, 0.0028711200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007496900000000 ] - [ -0.0002159200000000, 0.0001246600000000, -0.0014189200000000 ] - [ 0.0002159200000000, 0.0001246600000000, -0.0014189200000000 ] - [ 0.0000000000000000, -0.0002493200000000, -0.0014189200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009723200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004051400000000, 0.0003451300000000, -0.0004499900000000 ] - [ -0.0004370200000000, -0.0003080700000000, 0.0009591600000000 ] - [ 0.0005469600000000, 0.0002235300000000, 0.0007846000000000 ] - [ -0.0006032500000000, -0.0002857300000000, 0.0000523200000000 ] - [ 0.0005216700000000, 0.0016253000000000, 0.0012935400000000 ] - [ -0.0005739900000000, -0.0005024900000000, -0.0001920000000000 ] - [ 0.0012817900000000, 0.0001687000000000, 0.0000492200000000 ] - [ -0.0008700400000000, -0.0004276600000000, 0.0005782400000000 ] - [ 0.0578266800000000, 0.0208877500000000, -0.0171877400000000 ] - [ -0.0037461000000000, 0.0010534800000000, -0.0011110500000000 ] - [ 0.0000229300000000, 0.0012150900000000, -0.0003449400000000 ] - [ 0.0000612900000000, -0.0024607700000000, -0.0006921600000000 ] - [ 0.0001812700000000, 0.0000244200000000, -0.0003569000000000 ] - [ -0.0001854100000000, 0.0000233600000000, -0.0001355500000000 ] - [ 0.0000033400000000, 0.0000806200000000, -0.0002172400000000 ] - [ -0.0000043200000000, -0.0001331800000000, -0.0002123000000000 ] - [ -0.1046293000000000, -0.0385405700000000, 0.0337704600000000 ] - [ 0.0023833400000000, 0.0001657100000000, -0.0000409700000000 ] - [ 0.0003564800000000, -0.0012871100000000, 0.0001737200000000 ] - [ 0.0004954300000000, 0.0012504600000000, 0.0000342800000000 ] - [ -0.0002353700000000, -0.0000810600000000, 0.0000245000000000 ] - [ 0.0001581800000000, 0.0000197700000000, 0.0000303000000000 ] - [ -0.0000140200000000, -0.0000520100000000, 0.0000458000000000 ] - [ 0.0000256700000000, 0.0000970200000000, 0.0000374600000000 ] - [ -0.0004136600000000, -0.0000778800000000, -0.0000022400000000 ] - [ 0.0002927300000000, 0.0001373800000000, -0.0002353300000000 ] - [ -0.0001229400000000, -0.0002469000000000, -0.0003265000000000 ] - [ 0.0004467600000000, 0.0002681600000000, 0.0003360400000000 ] - [ -0.0008941600000000, -0.0003530400000000, -0.0001693900000000 ] - [ 0.0004643900000000, 0.0001722900000000, 0.0000175600000000 ] - [ -0.0003335600000000, -0.0006783400000000, 0.0007107300000000 ] - [ 0.0008708900000000, 0.0006402600000000, -0.0008265700000000 ] - [ 0.0025306900000000, 0.0132060700000000, 0.0002000700000000 ] - [ 0.0012527700000000, -0.0005926600000000, 0.0000794800000000 ] - [ 0.0005275200000000, -0.0010171600000000, 0.0000462700000000 ] - [ 0.0003502900000000, 0.0036783200000000, 0.0004814800000000 ] - [ -0.0000779300000000, 0.0000838200000000, 0.0000045800000000 ] - [ 0.0000683000000000, -0.0000430600000000, 0.0000389500000000 ] - [ 0.0000308600000000, -0.0000659300000000, 0.0000371700000000 ] - [ -0.0000414200000000, 0.0000873000000000, 0.0000570900000000 ] - [ 0.0265670800000000, 0.0004905800000000, -0.0000507300000000 ] - [ 0.0054174300000000, -0.0007442700000000, 0.0006456300000000 ] - [ -0.0003548700000000, -0.0003461800000000, 0.0001777200000000 ] - [ -0.0003559100000000, 0.0004932000000000, 0.0000201400000000 ] - [ 0.0000173300000000, -0.0000444800000000, -0.0000009000000000 ] - [ 0.0000718800000000, -0.0000351700000000, 0.0000587200000000 ] - [ -0.0000018200000000, -0.0000072200000000, 0.0000437400000000 ] - [ -0.0000044700000000, 0.0000380700000000, 0.0000376500000000 ] - [ -0.0003863500000000, -0.0005146300000000, 0.0008993300000000 ] - [ 0.0005557700000000, 0.0003734100000000, -0.0007597700000000 ] - [ -0.0005136000000000, -0.0004304500000000, -0.0007245700000000 ] - [ 0.0004750800000000, 0.0002438100000000, 0.0000271600000000 ] - [ -0.0001459400000000, -0.0003058200000000, -0.0007533400000000 ] - [ 0.0001423700000000, 0.0001129500000000, 0.0000428200000000 ] - [ -0.0002655700000000, -0.0000476900000000, -0.0001840100000000 ] - [ 0.0001918500000000, 0.0000960200000000, -0.0003962900000000 ] - [ 0.0021520900000000, 0.0044050000000000, -0.0116956600000000 ] - [ 0.0010509000000000, -0.0002277100000000, 0.0008415100000000 ] - [ 0.0000039600000000, -0.0003605400000000, 0.0002257000000000 ] - [ -0.0000039200000000, 0.0007169800000000, 0.0004752800000000 ] - [ -0.0001529900000000, -0.0000234700000000, 0.0006425800000000 ] - [ 0.0001476000000000, -0.0000169400000000, -0.0000160000000000 ] - [ 0.0000093800000000, -0.0000673100000000, 0.0001604600000000 ] - [ -0.0000058400000000, 0.0000934200000000, 0.0001039500000000 ] - [ -0.0002444900000000, -0.0002735900000000, 0.0003220500000000 ] - [ 0.0002628500000000, 0.0000496000000000, -0.0003875300000000 ] - [ -0.0000782700000000, -0.0001474700000000, -0.0001815300000000 ] - [ 0.0000965200000000, 0.0002539400000000, -0.0000832100000000 ] - [ 0.0001822700000000, -0.0014939100000000, -0.0025651500000000 ] - [ 0.0006214300000000, 0.0003082400000000, 0.0006167700000000 ] - [ -0.0001948300000000, -0.0001607400000000, 0.0000912800000000 ] - [ 0.0001414600000000, 0.0003329400000000, -0.0000738700000000 ] - [ 0.0000585200000000, -0.0001534200000000, 0.0001031400000000 ] - [ 0.0000600200000000, 0.0002393400000000, -0.0003420900000000 ] - [ -0.0006105500000000, 0.0000734800000000, 0.0000450900000000 ] - [ 0.0003665700000000, -0.0000824500000000, -0.0001413200000000 ] - [ 0.0002302800000000, -0.0005215500000000, -0.0004786700000000 ] - [ 0.0002327900000000, 0.0004185900000000, 0.0003797500000000 ] - [ -0.0015366000000000, 0.0005220400000000, -0.0007741500000000 ] - [ 0.0005780100000000, -0.0000707600000000, 0.0000057200000000 ] - [ 0.0001533300000000, 0.0000137800000000, -0.0002122700000000 ] - [ -0.0001420700000000, 0.0000764200000000, 0.0001611400000000 ] - [ -0.0000596700000000, 0.0000398500000000, 0.0000194400000000 ] - [ 0.0000602800000000, -0.0001256600000000, 0.0000989500000000 ] - [ 0.0050949800000000, 0.0012632000000000, -0.0018195600000000 ] - [ -0.0018152500000000, 0.0009560400000000, -0.0012977300000000 ] - [ -0.0004301300000000, 0.0003832000000000, 0.0000378900000000 ] - [ 0.0004387900000000, -0.0010418300000000, -0.0006497400000000 ] - [ 0.0025883800000000, 0.0000708700000000, -0.0001030400000000 ] - [ -0.0018225100000000, -0.0013643500000000, 0.0000545300000000 ] - [ 0.0032922400000000, -0.0008668500000000, 0.0000438300000000 ] - [ -0.0010716500000000, -0.0006567900000000, 0.0001692800000000 ] - [ 0.0001017100000000, 0.0000409400000000, 0.0002995500000000 ] - [ -0.0001011600000000, -0.0000616600000000, 0.0002907300000000 ] - [ 0.0000886400000000, 0.0000687000000000, 0.0002784200000000 ] - [ -0.0000903300000000, -0.0000502100000000, 0.0002505300000000 ] - [ 0.0011433400000000, -0.0003089500000000, -0.0016703100000000 ] - [ -0.0013631300000000, 0.0006857200000000, 0.0010756300000000 ] - [ -0.0002870900000000, 0.0002741700000000, -0.0001346300000000 ] - [ 0.0003139500000000, -0.0009929700000000, 0.0004489700000000 ] - [ 0.0001678500000000, -0.0001064700000000, 0.0004795100000000 ] - [ -0.0002052700000000, 0.0001029300000000, -0.0001656100000000 ] - [ -0.0001177100000000, 0.0000811800000000, 0.0000785400000000 ] - [ 0.0001222800000000, -0.0001479900000000, -0.0000258600000000 ] - [ 0.0004048700000000, 0.0000681100000000, 0.0007348000000000 ] - [ -0.0003863700000000, 0.0000923300000000, -0.0004247700000000 ] - [ -0.0000167200000000, 0.0001437900000000, -0.0001662500000000 ] - [ 0.0000214400000000, -0.0003075000000000, -0.0003320100000000 ] - [ 0.0023306200000000, 0.0002540600000000, -0.0011550000000000 ] - [ -0.0010651000000000, 0.0001627100000000, 0.0002357800000000 ] - [ -0.0000893200000000, 0.0004025900000000, -0.0002598800000000 ] - [ 0.0000405200000000, -0.0006355600000000, -0.0000404200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004065600000000, -0.0003463500000000, 0.0010243100000000 ] - [ 0.0004397300000000, 0.0003074700000000, -0.0003864800000000 ] - [ -0.0005467900000000, -0.0002253400000000, -0.0002176500000000 ] - [ 0.0006044100000000, 0.0002868300000000, 0.0005229500000000 ] - [ -0.0005264200000000, -0.0016268400000000, -0.0007217300000000 ] - [ 0.0005796100000000, 0.0004993200000000, 0.0007632400000000 ] - [ -0.0012715400000000, -0.0001763000000000, 0.0005294800000000 ] - [ 0.0008723900000000, 0.0004301700000000, -0.0000084400000000 ] - [ -0.0547760600000000, -0.0187875000000000, 0.0149661000000000 ] - [ 0.0037635400000000, -0.0010690700000000, 0.0005481900000000 ] - [ -0.0000201700000000, -0.0012153500000000, -0.0002284300000000 ] - [ -0.0000644400000000, 0.0024617100000000, 0.0001187200000000 ] - [ -0.0001820900000000, -0.0000242700000000, -0.0002134000000000 ] - [ 0.0001847000000000, -0.0000236000000000, -0.0004381600000000 ] - [ -0.0000037300000000, -0.0000808900000000, -0.0003551800000000 ] - [ 0.0000026000000000, 0.0001332900000000, -0.0003597900000000 ] - [ 0.1014928400000000, 0.0365645900000000, -0.0321713400000000 ] - [ -0.0023975600000000, -0.0001602300000000, 0.0001928300000000 ] - [ -0.0003712200000000, 0.0012995500000000, -0.0000226100000000 ] - [ -0.0005121700000000, -0.0012507100000000, 0.0001196800000000 ] - [ 0.0002204900000000, 0.0000840700000000, 0.0001277800000000 ] - [ -0.0001702000000000, -0.0000153000000000, 0.0001212500000000 ] - [ -0.0000011000000000, 0.0000545700000000, 0.0001066700000000 ] - [ -0.0000355400000000, -0.0000924800000000, 0.0001135000000000 ] - [ 0.0004266300000000, 0.0000717800000000, -0.0001499000000000 ] - [ -0.0002826700000000, -0.0001432500000000, 0.0000827800000000 ] - [ 0.0001334100000000, 0.0002415400000000, 0.0001745800000000 ] - [ -0.0004351300000000, -0.0002750200000000, -0.0004903600000000 ] - [ 0.0009110600000000, 0.0003449700000000, 0.0000161900000000 ] - [ -0.0004527900000000, -0.0001746700000000, -0.0001684800000000 ] - [ 0.0003394900000000, 0.0006738700000000, -0.0008632800000000 ] - [ -0.0008574500000000, -0.0006477900000000, 0.0006785800000000 ] - [ -0.0026010400000000, -0.0131743500000000, -0.0000620700000000 ] - [ -0.0012660000000000, 0.0006115200000000, 0.0000735100000000 ] - [ -0.0005429600000000, 0.0010244000000000, 0.0001064700000000 ] - [ -0.0003520100000000, -0.0036841000000000, -0.0003301300000000 ] - [ 0.0000679500000000, -0.0000808100000000, 0.0001449900000000 ] - [ -0.0000787200000000, 0.0000539800000000, 0.0001131000000000 ] - [ -0.0000409500000000, 0.0000749600000000, 0.0001144800000000 ] - [ 0.0000325400000000, -0.0000776500000000, 0.0000948000000000 ] - [ -0.0259527000000000, -0.0004725000000000, 0.0001823800000000 ] - [ -0.0054655300000000, 0.0007358700000000, -0.0004966600000000 ] - [ 0.0003822100000000, 0.0003296000000000, -0.0000242700000000 ] - [ 0.0003815700000000, -0.0005034000000000, 0.0001323800000000 ] - [ 0.0000063900000000, 0.0000309900000000, 0.0001530100000000 ] - [ -0.0000472100000000, 0.0000203700000000, 0.0000937400000000 ] - [ 0.0000226500000000, -0.0000051900000000, 0.0001071400000000 ] - [ 0.0000199000000000, -0.0000472700000000, 0.0001114100000000 ] - [ 0.0003903400000000, 0.0005141500000000, -0.0012935500000000 ] - [ -0.0005580100000000, -0.0003734000000000, 0.0003699000000000 ] - [ 0.0005116300000000, 0.0004335800000000, 0.0003404900000000 ] - [ -0.0004751600000000, -0.0002463000000000, -0.0004191300000000 ] - [ 0.0001469100000000, 0.0003053500000000, 0.0003622800000000 ] - [ -0.0001435800000000, -0.0001133600000000, -0.0004332300000000 ] - [ 0.0002639000000000, 0.0000484700000000, -0.0002099000000000 ] - [ -0.0001920300000000, -0.0000971900000000, 0.0000070200000000 ] - [ -0.0022236100000000, -0.0043891100000000, 0.0120788400000000 ] - [ -0.0010540300000000, 0.0002300800000000, -0.0004565000000000 ] - [ -0.0000050900000000, 0.0003599200000000, 0.0001664300000000 ] - [ 0.0000052700000000, -0.0007178000000000, -0.0000828800000000 ] - [ 0.0001532400000000, 0.0000225300000000, -0.0002551400000000 ] - [ -0.0001473600000000, 0.0000167200000000, 0.0004100400000000 ] - [ -0.0000097600000000, 0.0000669900000000, 0.0002310200000000 ] - [ 0.0000066900000000, -0.0000935600000000, 0.0002857700000000 ] - [ 0.0002566500000000, 0.0002642200000000, -0.0004753800000000 ] - [ -0.0002535800000000, -0.0000572200000000, 0.0002346900000000 ] - [ 0.0000885300000000, 0.0001398300000000, 0.0000302700000000 ] - [ -0.0000857900000000, -0.0002589900000000, -0.0000676200000000 ] - [ -0.0001627000000000, 0.0014871000000000, 0.0024217200000000 ] - [ -0.0006156000000000, -0.0003158900000000, -0.0007642000000000 ] - [ 0.0002035100000000, 0.0001610100000000, -0.0002432300000000 ] - [ -0.0001316500000000, -0.0003415700000000, -0.0000760600000000 ] - [ -0.0000846600000000, 0.0001687500000000, -0.0002571700000000 ] - [ -0.0000847200000000, -0.0002265600000000, 0.0001891200000000 ] - [ 0.0005882700000000, -0.0000598300000000, -0.0001981300000000 ] - [ -0.0003938700000000, 0.0000968300000000, -0.0000141500000000 ] - [ -0.0002528500000000, 0.0005361600000000, 0.0003280500000000 ] - [ -0.0002521800000000, -0.0004113300000000, -0.0005292800000000 ] - [ 0.0015153100000000, -0.0004967100000000, 0.0006050500000000 ] - [ -0.0006005400000000, 0.0000806500000000, -0.0001552200000000 ] - [ -0.0001546700000000, -0.0000143600000000, 0.0002138400000000 ] - [ 0.0001432300000000, -0.0000769800000000, -0.0001605500000000 ] - [ 0.0000590900000000, -0.0000406300000000, -0.0000193600000000 ] - [ -0.0000603800000000, 0.0001260900000000, -0.0000990600000000 ] - [ -0.0053714600000000, -0.0014405200000000, 0.0020748800000000 ] - [ 0.0018141200000000, -0.0009491500000000, 0.0012867400000000 ] - [ 0.0004310000000000, -0.0003880000000000, -0.0000396100000000 ] - [ -0.0004386900000000, 0.0010477400000000, 0.0006516800000000 ] - [ -0.0026484100000000, 0.0000122100000000, 0.0005587800000000 ] - [ 0.0018241900000000, 0.0013532800000000, 0.0003988800000000 ] - [ -0.0032678900000000, 0.0007937700000000, 0.0004081200000000 ] - [ 0.0010745800000000, 0.0006634900000000, 0.0002844500000000 ] - [ -0.0001021700000000, -0.0000416900000000, 0.0001553100000000 ] - [ 0.0001024400000000, 0.0000606000000000, 0.0001639000000000 ] - [ -0.0000878800000000, -0.0000695500000000, 0.0001768600000000 ] - [ 0.0000909000000000, 0.0000499000000000, 0.0002041500000000 ] - [ -0.0011817100000000, 0.0002936200000000, 0.0016337800000000 ] - [ 0.0013650900000000, -0.0006837400000000, -0.0010675000000000 ] - [ 0.0002876300000000, -0.0002782300000000, 0.0001354100000000 ] - [ -0.0003143500000000, 0.0009966100000000, -0.0004504100000000 ] - [ -0.0001709600000000, 0.0001063700000000, -0.0004788900000000 ] - [ 0.0002076500000000, -0.0001035300000000, 0.0001654800000000 ] - [ 0.0001182400000000, -0.0000832400000000, -0.0000786300000000 ] - [ -0.0001225100000000, 0.0001491600000000, 0.0000265500000000 ] - [ -0.0004055300000000, -0.0000680700000000, -0.0011934400000000 ] - [ 0.0003863200000000, -0.0000932800000000, -0.0000269200000000 ] - [ 0.0000166800000000, -0.0001438600000000, -0.0002873300000000 ] - [ -0.0000223500000000, 0.0003079500000000, -0.0001213000000000 ] - [ -0.0023127000000000, -0.0002417700000000, 0.0007357900000000 ] - [ 0.0010667200000000, -0.0001650600000000, -0.0006968600000000 ] - [ 0.0000905500000000, -0.0004029600000000, -0.0001956400000000 ] - [ -0.0000436000000000, 0.0006351000000000, -0.0004149100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004392300000000, 0.0005910700000000, -0.0005216700000000 ] - [ 0.0004623300000000, 0.0002669300000000, -0.0001433300000000 ] - [ 0.0002922700000000, -0.0006759200000000, -0.0005216700000000 ] - [ -0.0003519700000000, -0.0002032100000000, 0.0001281200000000 ] - [ 0.0005855500000000, -0.0020775800000000, -0.0006616200000000 ] - [ -0.0005012600000000, -0.0002894000000000, 0.0001115700000000 ] - [ -0.0015064600000000, 0.0015458900000000, -0.0006616200000000 ] - [ 0.0004599200000000, 0.0002655400000000, 0.0000521900000000 ] - [ -0.0147692400000000, -0.0085270200000000, 0.0296757200000000 ] - [ 0.0002317100000000, -0.0000612500000000, 0.0007693400000000 ] - [ -0.0001227700000000, -0.0000708800000000, 0.0004483100000000 ] - [ 0.0000628100000000, 0.0002313000000000, 0.0007693400000000 ] - [ -0.0000383600000000, -0.0000221500000000, -0.0018161400000000 ] - [ 0.0000337600000000, -0.0000008600000000, -0.0009617500000000 ] - [ -0.0000157900000000, -0.0000091100000000, -0.0008897000000000 ] - [ 0.0000161300000000, 0.0000296700000000, -0.0009617500000000 ] - [ 0.0327688300000000, 0.0189190900000000, -0.0458976200000000 ] - [ -0.0001262600000000, 0.0000145900000000, -0.0003812400000000 ] - [ 0.0000949900000000, 0.0000548400000000, -0.0002706200000000 ] - [ -0.0000504900000000, -0.0001166400000000, -0.0003812400000000 ] - [ -0.0000580200000000, -0.0000335000000000, 0.0008149500000000 ] - [ -0.0000465100000000, -0.0000178500000000, 0.0004309400000000 ] - [ -0.0000341100000000, -0.0000196900000000, 0.0003964900000000 ] - [ -0.0000387200000000, -0.0000313500000000, 0.0004309400000000 ] - [ 0.0000789500000000, -0.0003284800000000, 0.0003360300000000 ] - [ -0.0001546500000000, -0.0000892900000000, 0.0001369500000000 ] - [ -0.0002450000000000, 0.0002326100000000, 0.0003360300000000 ] - [ 0.0004114000000000, 0.0002375200000000, 0.0004575100000000 ] - [ -0.0000896000000000, 0.0009678800000000, -0.0000505700000000 ] - [ 0.0000959400000000, 0.0000553900000000, -0.0002063800000000 ] - [ 0.0007934100000000, -0.0005615400000000, -0.0000505700000000 ] - [ -0.0007495500000000, -0.0004327500000000, 0.0001492500000000 ] - [ 0.0002087500000000, -0.0000673000000000, -0.0055764800000000 ] - [ -0.0001327000000000, -0.0000339700000000, -0.0003580300000000 ] - [ 0.0000542700000000, 0.0000441500000000, -0.0003563800000000 ] - [ -0.0001647100000000, -0.0005515000000000, -0.0013650200000000 ] - [ 0.0000048500000000, 0.0000945400000000, 0.0007304200000000 ] - [ -0.0000098300000000, 0.0000472900000000, 0.0004128600000000 ] - [ -0.0000027600000000, 0.0000506800000000, 0.0004133600000000 ] - [ -0.0000038500000000, 0.0000327500000000, 0.0005164200000000 ] - [ 0.0000460900000000, 0.0002144300000000, -0.0055764800000000 ] - [ -0.0005599700000000, 0.0001331000000000, -0.0013650200000000 ] - [ 0.0000653700000000, 0.0000249200000000, -0.0003563800000000 ] - [ -0.0000957700000000, -0.0000979300000000, -0.0003580300000000 ] - [ 0.0000843000000000, -0.0000430700000000, 0.0007304200000000 ] - [ 0.0000264400000000, -0.0000197100000000, 0.0005164200000000 ] - [ 0.0000425100000000, -0.0000277300000000, 0.0004133600000000 ] - [ 0.0000360400000000, -0.0000321600000000, 0.0004128600000000 ] - [ 0.0006568000000000, -0.0008188100000000, -0.0000300700000000 ] - [ -0.0005079900000000, -0.0002932900000000, -0.0002421300000000 ] - [ -0.0003807100000000, 0.0009782100000000, -0.0000300700000000 ] - [ 0.0002441300000000, 0.0001409500000000, -0.0003656700000000 ] - [ -0.0001336300000000, 0.0004159400000000, 0.0006950000000000 ] - [ 0.0001490300000000, 0.0000860400000000, 0.0001715900000000 ] - [ 0.0002934000000000, -0.0003237000000000, 0.0006950000000000 ] - [ -0.0001085600000000, -0.0000626800000000, 0.0001442700000000 ] - [ -0.0134809900000000, -0.0077832600000000, 0.0151592800000000 ] - [ 0.0001652000000000, -0.0000951500000000, -0.0003921500000000 ] - [ 0.0000233800000000, 0.0000135000000000, -0.0002323400000000 ] - [ 0.0000001900000000, 0.0001906400000000, -0.0003921500000000 ] - [ 0.0000349600000000, 0.0000201800000000, 0.0018354500000000 ] - [ -0.0000833300000000, 0.0000092800000000, 0.0006636400000000 ] - [ 0.0000253200000000, 0.0000146200000000, 0.0005917600000000 ] - [ -0.0000336300000000, -0.0000768100000000, 0.0006636400000000 ] - [ 0.0002794300000000, -0.0003096300000000, 0.0005524500000000 ] - [ -0.0002830600000000, -0.0000517700000000, 0.0002468800000000 ] - [ -0.0000426100000000, 0.0003219400000000, 0.0002464600000000 ] - [ 0.0000582900000000, 0.0000300100000000, 0.0001248800000000 ] - [ -0.0018126400000000, 0.0018378800000000, 0.0021625100000000 ] - [ 0.0005752800000000, 0.0001301900000000, -0.0002470800000000 ] - [ 0.0002399200000000, -0.0006703200000000, -0.0002467200000000 ] - [ -0.0000776600000000, -0.0000563800000000, -0.0001768900000000 ] - [ 0.0002575000000000, -0.0001978700000000, 0.0002464600000000 ] - [ -0.0001863700000000, -0.0002192500000000, 0.0002468800000000 ] - [ -0.0001284400000000, 0.0003968100000000, 0.0005524500000000 ] - [ 0.0000551300000000, 0.0000354700000000, 0.0001248800000000 ] - [ -0.0004605500000000, 0.0005429300000000, -0.0002467200000000 ] - [ 0.0004003800000000, 0.0004331100000000, -0.0002470800000000 ] - [ 0.0006853300000000, -0.0024887300000000, 0.0021625100000000 ] - [ -0.0000876600000000, -0.0000390700000000, -0.0001768900000000 ] - [ -0.0000945300000000, -0.0000545800000000, -0.0007240000000000 ] - [ 0.0001052100000000, -0.0000525200000000, -0.0004553900000000 ] - [ -0.0000083900000000, -0.0000048500000000, -0.0003518400000000 ] - [ 0.0000071200000000, 0.0001173800000000, -0.0004553900000000 ] - [ -0.0023451400000000, -0.0013539700000000, 0.0050904400000000 ] - [ -0.0002996200000000, 0.0000083000000000, 0.0006541700000000 ] - [ 0.0000716800000000, 0.0000413800000000, 0.0004040200000000 ] - [ -0.0001426300000000, -0.0002636300000000, 0.0006541700000000 ] - [ -0.0001575500000000, -0.0003050100000000, 0.0023619900000000 ] - [ 0.0002376600000000, 0.0001372100000000, 0.0010725900000000 ] - [ -0.0003429200000000, 0.0000160700000000, 0.0023619900000000 ] - [ 0.0000979900000000, 0.0000565800000000, 0.0009020700000000 ] - [ -0.0000180700000000, 0.0000100500000000, -0.0004322200000000 ] - [ 0.0000180900000000, 0.0000104500000000, -0.0002913200000000 ] - [ -0.0000003300000000, -0.0000206800000000, -0.0004322200000000 ] - [ -0.0000027900000000, -0.0000016100000000, -0.0002428000000000 ] - [ -0.0006799300000000, -0.0003925600000000, 0.0014221600000000 ] - [ 0.0008251900000000, -0.0004302100000000, 0.0002448200000000 ] - [ -0.0000035500000000, -0.0000020500000000, 0.0003346600000000 ] - [ 0.0000400200000000, 0.0009297400000000, 0.0002448200000000 ] - [ 0.0003229800000000, 0.0001864700000000, -0.0010200200000000 ] - [ -0.0002473200000000, 0.0000784900000000, -0.0004782500000000 ] - [ 0.0000494900000000, 0.0000285700000000, -0.0003616400000000 ] - [ -0.0000556900000000, -0.0002534300000000, -0.0004782500000000 ] - [ 0.0001668300000000, 0.0000963200000000, -0.0020701300000000 ] - [ -0.0001695900000000, 0.0000856400000000, -0.0005562000000000 ] - [ 0.0000172600000000, 0.0000099600000000, -0.0004622200000000 ] - [ -0.0000106300000000, -0.0001896900000000, -0.0005562000000000 ] - [ -0.0009982200000000, -0.0005763200000000, -0.0002336600000000 ] - [ 0.0005185100000000, -0.0000609500000000, -0.0001199400000000 ] - [ -0.0000924500000000, -0.0000533800000000, -0.0000667200000000 ] - [ 0.0002064700000000, 0.0004795200000000, -0.0001199400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004405300000000, -0.0005937500000000, 0.0010903000000000 ] - [ -0.0004632000000000, -0.0002674300000000, 0.0007097500000000 ] - [ -0.0002939300000000, 0.0006783900000000, 0.0010903000000000 ] - [ 0.0003549100000000, 0.0002049000000000, 0.0004410500000000 ] - [ -0.0005817900000000, 0.0020592500000000, 0.0012323800000000 ] - [ 0.0004980700000000, 0.0002875600000000, 0.0004653300000000 ] - [ 0.0014924700000000, -0.0015334700000000, 0.0012323800000000 ] - [ -0.0004552700000000, -0.0002628500000000, 0.0005219600000000 ] - [ 0.0153277800000000, 0.0088495000000000, -0.0302449100000000 ] - [ -0.0002321800000000, 0.0000611700000000, -0.0013483600000000 ] - [ 0.0001238000000000, 0.0000714800000000, -0.0010273400000000 ] - [ -0.0000631100000000, -0.0002316600000000, -0.0013483600000000 ] - [ 0.0000371400000000, 0.0000214400000000, 0.0012364500000000 ] - [ -0.0000329800000000, -0.0000000100000000, 0.0003868700000000 ] - [ 0.0000152300000000, 0.0000087900000000, 0.0003164100000000 ] - [ -0.0000165000000000, -0.0000285600000000, 0.0003868700000000 ] - [ -0.0331291100000000, -0.0191271000000000, 0.0461494300000000 ] - [ 0.0001087200000000, -0.0000216000000000, 0.0005346300000000 ] - [ -0.0001015100000000, -0.0000586100000000, 0.0004214800000000 ] - [ 0.0000356500000000, 0.0001049500000000, 0.0005346300000000 ] - [ 0.0000465200000000, 0.0000268600000000, -0.0006590000000000 ] - [ 0.0000438200000000, 0.0000169100000000, -0.0002806600000000 ] - [ 0.0000246800000000, 0.0000142500000000, -0.0002438200000000 ] - [ 0.0000365500000000, 0.0000295000000000, -0.0002806600000000 ] - [ -0.0000716700000000, 0.0003339900000000, -0.0004873500000000 ] - [ 0.0001637300000000, 0.0000945300000000, -0.0002888000000000 ] - [ 0.0002534100000000, -0.0002290700000000, -0.0004873500000000 ] - [ -0.0004167300000000, -0.0002406000000000, -0.0006086800000000 ] - [ 0.0000973800000000, -0.0009559600000000, -0.0001073700000000 ] - [ -0.0000886900000000, -0.0000512100000000, 0.0000504300000000 ] - [ -0.0007792000000000, 0.0005623100000000, -0.0001073700000000 ] - [ 0.0007565800000000, 0.0004368100000000, -0.0003039200000000 ] - [ -0.0002888900000000, -0.0000495700000000, 0.0057246900000000 ] - [ 0.0001289200000000, 0.0000487100000000, 0.0005079400000000 ] - [ -0.0000629700000000, -0.0000178200000000, 0.0005091500000000 ] - [ 0.0001660400000000, 0.0005776300000000, 0.0015137500000000 ] - [ -0.0000094800000000, -0.0000739200000000, -0.0005771500000000 ] - [ 0.0000046000000000, -0.0000332700000000, -0.0002621000000000 ] - [ -0.0000019700000000, -0.0000338500000000, -0.0002613800000000 ] - [ -0.0000013400000000, -0.0000094100000000, -0.0003624500000000 ] - [ -0.0001873800000000, -0.0002254000000000, 0.0057246900000000 ] - [ 0.0005832600000000, -0.0001450200000000, 0.0015137500000000 ] - [ -0.0000469200000000, -0.0000456200000000, 0.0005091500000000 ] - [ 0.0001066500000000, 0.0000872900000000, 0.0005079400000000 ] - [ -0.0000687600000000, 0.0000287500000000, -0.0005771500000000 ] - [ -0.0000088200000000, 0.0000035500000000, -0.0003624500000000 ] - [ -0.0000303000000000, 0.0000152200000000, -0.0002613800000000 ] - [ -0.0000265100000000, 0.0000206200000000, -0.0002621000000000 ] - [ -0.0006571600000000, 0.0008214600000000, -0.0003575000000000 ] - [ 0.0005088100000000, 0.0002937600000000, -0.0001409000000000 ] - [ 0.0003828300000000, -0.0009798500000000, -0.0003575000000000 ] - [ -0.0002459600000000, -0.0001420100000000, -0.0000218800000000 ] - [ 0.0001326500000000, -0.0004120500000000, -0.0010841100000000 ] - [ -0.0001477400000000, -0.0000853000000000, -0.0005659900000000 ] - [ -0.0002905200000000, 0.0003209000000000, -0.0010841100000000 ] - [ 0.0001074300000000, 0.0000620300000000, -0.0005377200000000 ] - [ 0.0137410500000000, 0.0079334000000000, -0.0150107200000000 ] - [ -0.0001663100000000, 0.0000963200000000, 0.0007893200000000 ] - [ -0.0000235200000000, -0.0000135800000000, 0.0006305100000000 ] - [ 0.0000002600000000, -0.0001921900000000, 0.0007893200000000 ] - [ -0.0000350500000000, -0.0000202300000000, -0.0014315800000000 ] - [ 0.0000826000000000, -0.0000088200000000, -0.0002709300000000 ] - [ -0.0000250400000000, -0.0000144600000000, -0.0002009500000000 ] - [ 0.0000336600000000, 0.0000759400000000, -0.0002709300000000 ] - [ -0.0002750500000000, 0.0002908600000000, -0.0007055800000000 ] - [ 0.0002891100000000, 0.0000362800000000, -0.0003977100000000 ] - [ 0.0000479700000000, -0.0003419200000000, -0.0003983600000000 ] - [ -0.0000532500000000, -0.0000506900000000, -0.0002770100000000 ] - [ 0.0017948200000000, -0.0018356300000000, -0.0022920500000000 ] - [ -0.0005658600000000, -0.0001456500000000, 0.0000890100000000 ] - [ -0.0002322700000000, 0.0006479500000000, 0.0000895800000000 ] - [ 0.0000814400000000, 0.0000368700000000, 0.0000215000000000 ] - [ -0.0002721300000000, 0.0002125100000000, -0.0003983600000000 ] - [ 0.0001759700000000, 0.0002322300000000, -0.0003977100000000 ] - [ 0.0001143700000000, -0.0003836300000000, -0.0007055800000000 ] - [ -0.0000705300000000, -0.0000207700000000, -0.0002770100000000 ] - [ 0.0004450100000000, -0.0005251300000000, 0.0000895800000000 ] - [ -0.0004090700000000, -0.0004172300000000, 0.0000890100000000 ] - [ -0.0006922900000000, 0.0024721800000000, -0.0022920500000000 ] - [ 0.0000726500000000, 0.0000521000000000, 0.0000215000000000 ] - [ 0.0000949600000000, 0.0000548200000000, 0.0007241700000000 ] - [ -0.0001058200000000, 0.0000528700000000, 0.0004532500000000 ] - [ 0.0000084700000000, 0.0000048900000000, 0.0003497300000000 ] - [ -0.0000071200000000, -0.0001180800000000, 0.0004532500000000 ] - [ 0.0021433300000000, 0.0012374500000000, -0.0049541800000000 ] - [ 0.0003047100000000, -0.0000117500000000, -0.0006426300000000 ] - [ -0.0000722300000000, -0.0000417000000000, -0.0003998500000000 ] - [ 0.0001421800000000, 0.0002697600000000, -0.0006426300000000 ] - [ 0.0001591000000000, 0.0002906500000000, -0.0019023800000000 ] - [ -0.0002285600000000, -0.0001319600000000, -0.0006175000000000 ] - [ 0.0003312600000000, -0.0000075400000000, -0.0019023800000000 ] - [ -0.0000966600000000, -0.0000558100000000, -0.0004470100000000 ] - [ 0.0000191700000000, -0.0000110100000000, 0.0008848200000000 ] - [ -0.0000187600000000, -0.0000108300000000, 0.0007440000000000 ] - [ 0.0000000500000000, 0.0000221100000000, 0.0008848200000000 ] - [ 0.0000039200000000, 0.0000022600000000, 0.0006959100000000 ] - [ 0.0006074400000000, 0.0003507100000000, -0.0015254300000000 ] - [ -0.0008235400000000, 0.0004297000000000, -0.0002538900000000 ] - [ 0.0000032100000000, 0.0000018600000000, -0.0003393300000000 ] - [ -0.0000396400000000, -0.0009280500000000, -0.0002538900000000 ] - [ -0.0003202000000000, -0.0001848700000000, 0.0010144800000000 ] - [ 0.0002449700000000, -0.0000775800000000, 0.0004775200000000 ] - [ -0.0000489700000000, -0.0000282700000000, 0.0003615800000000 ] - [ 0.0000553000000000, 0.0002509400000000, 0.0004775200000000 ] - [ -0.0001679100000000, -0.0000969400000000, 0.0016169000000000 ] - [ 0.0001704900000000, -0.0000859900000000, 0.0000998200000000 ] - [ -0.0000174600000000, -0.0000100800000000, 0.0000050900000000 ] - [ 0.0000107700000000, 0.0001906500000000, 0.0000998200000000 ] - [ 0.0010391000000000, 0.0005999200000000, -0.0001094000000000 ] - [ -0.0005145500000000, 0.0000599000000000, -0.0003314000000000 ] - [ 0.0000922400000000, 0.0000532600000000, -0.0003840500000000 ] - [ -0.0002054000000000, -0.0004755700000000, -0.0003314000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0218309800000000, -0.0000021800000000, 0.0005897600000000 ] - [ -0.0015313200000000, 0.0000005800000000, 0.0002887900000000 ] - [ 0.0000023000000000, 0.0008834700000000, 0.0002831600000000 ] - [ 0.0000005800000000, -0.0008863100000000, 0.0002940000000000 ] - [ 0.0001825000000000, -0.0000000900000000, 0.0002847700000000 ] - [ -0.0002230800000000, -0.0000001900000000, 0.0002846400000000 ] - [ -0.0000050600000000, 0.0001255400000000, 0.0002774800000000 ] - [ -0.0000049200000000, -0.0001262600000000, 0.0002914900000000 ] - [ -0.0007063000000000, 0.0010265000000000, -0.0025181000000000 ] - [ -0.0007059500000000, -0.0010192700000000, 0.0019322500000000 ] - [ 0.0010656200000000, 0.0000002900000000, -0.0002838100000000 ] - [ -0.0007190500000000, -0.0000019500000000, -0.0002880800000000 ] - [ 0.0000063400000000, 0.0002586400000000, -0.0000141200000000 ] - [ 0.0000026900000000, -0.0002586000000000, -0.0005619200000000 ] - [ 0.0004524900000000, 0.0000009600000000, -0.0002878200000000 ] - [ -0.0002379800000000, -0.0000003600000000, -0.0002871100000000 ] - [ -0.0003945000000000, -0.0005012200000000, 0.0007328200000000 ] - [ 0.0005510700000000, 0.0003755400000000, -0.0004322400000000 ] - [ -0.0005160000000000, -0.0004394600000000, -0.0003072200000000 ] - [ 0.0004672500000000, 0.0002466600000000, 0.0003223900000000 ] - [ -0.0001568500000000, -0.0001145800000000, -0.0000556300000000 ] - [ 0.0001381000000000, 0.0001157400000000, 0.0002232800000000 ] - [ -0.0002728700000000, -0.0002371500000000, 0.0003685800000000 ] - [ 0.0001894800000000, 0.0001006400000000, -0.0000343400000000 ] - [ 0.0021745000000000, 0.0044134100000000, -0.0137324700000000 ] - [ 0.0010574400000000, 0.0001038600000000, 0.0000878700000000 ] - [ 0.0000107400000000, -0.0003626500000000, -0.0000534800000000 ] - [ 0.0000006400000000, 0.0003791400000000, -0.0000761000000000 ] - [ -0.0001475300000000, -0.0000252800000000, -0.0000407500000000 ] - [ 0.0001536300000000, 0.0000030600000000, -0.0001580800000000 ] - [ 0.0000150600000000, -0.0000698000000000, -0.0000501200000000 ] - [ 0.0000018900000000, 0.0000711600000000, -0.0001097500000000 ] - [ 0.0003641200000000, -0.0000756100000000, 0.0011169800000000 ] - [ 0.0003630700000000, 0.0000833600000000, -0.0009596100000000 ] - [ -0.0000958700000000, 0.0000072800000000, 0.0000754800000000 ] - [ 0.0000455900000000, 0.0000071400000000, 0.0000755900000000 ] - [ 0.0000942100000000, -0.0001603900000000, -0.0003500500000000 ] - [ 0.0000961500000000, 0.0001705400000000, 0.0005019500000000 ] - [ -0.0000581000000000, 0.0000045500000000, 0.0000757900000000 ] - [ 0.0000193600000000, 0.0000068700000000, 0.0000763400000000 ] - [ 0.0005648300000000, -0.0003789900000000, 0.0005841500000000 ] - [ -0.0003725500000000, 0.0004942700000000, -0.0005797500000000 ] - [ -0.0005009600000000, 0.0004343300000000, 0.0004579500000000 ] - [ 0.0004864600000000, -0.0002510800000000, -0.0001682400000000 ] - [ 0.0001542600000000, -0.0001197900000000, -0.0000730000000000 ] - [ -0.0001324400000000, 0.0001088700000000, 0.0002107700000000 ] - [ -0.0002558200000000, 0.0002311700000000, -0.0002167600000000 ] - [ 0.0001990000000000, -0.0001013200000000, 0.0001818400000000 ] - [ -0.0218293700000000, -0.0000610200000000, -0.0004104800000000 ] - [ 0.0009269400000000, -0.0000004300000000, -0.0001969900000000 ] - [ -0.0000025100000000, -0.0005365200000000, -0.0002130300000000 ] - [ -0.0000029300000000, 0.0005358100000000, -0.0001843500000000 ] - [ -0.0000693800000000, -0.0000002300000000, -0.0001959900000000 ] - [ 0.0000808000000000, -0.0000003100000000, -0.0001967500000000 ] - [ 0.0000013900000000, -0.0000459600000000, -0.0001857800000000 ] - [ 0.0000013000000000, 0.0000457700000000, -0.0002065000000000 ] - [ 0.0020046000000000, -0.0017135900000000, 0.0013278100000000 ] - [ 0.0019855800000000, 0.0016934000000000, -0.0009275100000000 ] - [ -0.0009552200000000, -0.0000036800000000, 0.0001944600000000 ] - [ 0.0005869300000000, 0.0000018200000000, 0.0001977800000000 ] - [ -0.0000041700000000, -0.0000519800000000, 0.0001167700000000 ] - [ -0.0000033100000000, 0.0000518700000000, 0.0002804900000000 ] - [ -0.0000936900000000, -0.0000002800000000, 0.0001978100000000 ] - [ 0.0000553000000000, 0.0000000800000000, 0.0001969600000000 ] - [ -0.0054229500000000, 0.0000320400000000, -0.0000221600000000 ] - [ 0.0006333700000000, -0.0000062500000000, -0.0000777000000000 ] - [ 0.0001063900000000, -0.0007835000000000, 0.0000879900000000 ] - [ 0.0001051800000000, 0.0007773700000000, -0.0002423200000000 ] - [ -0.0001088300000000, -0.0000046800000000, -0.0000759800000000 ] - [ 0.0001300400000000, -0.0000056300000000, -0.0000754900000000 ] - [ 0.0000089700000000, -0.0001029900000000, -0.0001243800000000 ] - [ 0.0000084200000000, 0.0000952800000000, -0.0000257800000000 ] - [ 0.0021944000000000, -0.0043714000000000, 0.0134861000000000 ] - [ 0.0010396600000000, -0.0001005100000000, -0.0002443000000000 ] - [ -0.0000201700000000, -0.0003716600000000, -0.0000776200000000 ] - [ -0.0000098800000000, 0.0003680300000000, -0.0001015000000000 ] - [ -0.0001647100000000, 0.0000293700000000, -0.0001109000000000 ] - [ 0.0001405200000000, -0.0000008900000000, 0.0000097500000000 ] - [ -0.0000183800000000, -0.0000653900000000, -0.0000420900000000 ] - [ -0.0000017500000000, 0.0000730200000000, -0.0001003800000000 ] - [ 0.0002108500000000, -0.0000050400000000, -0.0000029500000000 ] - [ -0.0002310700000000, 0.0000003200000000, -0.0000000100000000 ] - [ -0.0006315300000000, 0.0004860600000000, -0.0007621400000000 ] - [ -0.0006263300000000, -0.0004837000000000, 0.0007607900000000 ] - [ 0.0002569000000000, -0.0000004200000000, -0.0000008100000000 ] - [ -0.0002000400000000, 0.0000002300000000, -0.0000013000000000 ] - [ -0.0000296900000000, 0.0001647300000000, 0.0003689700000000 ] - [ -0.0000285700000000, -0.0001655700000000, -0.0003727900000000 ] - [ 0.0013285700000000, 0.0000002200000000, 0.0002006200000000 ] - [ -0.0007694600000000, 0.0000002700000000, 0.0002254800000000 ] - [ -0.0000216800000000, 0.0004312300000000, 0.0002659300000000 ] - [ -0.0000214700000000, -0.0004324300000000, 0.0001869800000000 ] - [ 0.0007360800000000, 0.0000008900000000, 0.0002223800000000 ] - [ -0.0003426100000000, -0.0000003900000000, 0.0002272400000000 ] - [ -0.0000097900000000, 0.0001918400000000, 0.0002073800000000 ] - [ -0.0000100400000000, -0.0001923800000000, 0.0002461900000000 ] - [ 0.0013442400000000, -0.0000047400000000, 0.0000040400000000 ] - [ -0.0005645200000000, 0.0000011900000000, 0.0000005600000000 ] - [ -0.0019532600000000, 0.0018988100000000, 0.0005843500000000 ] - [ -0.0019312400000000, -0.0018957400000000, -0.0005797000000000 ] - [ 0.0000707900000000, -0.0000005500000000, -0.0000014900000000 ] - [ -0.0000713300000000, -0.0000000500000000, -0.0000010500000000 ] - [ -0.0000072900000000, 0.0000449100000000, -0.0000701300000000 ] - [ -0.0000069200000000, -0.0000448400000000, 0.0000675800000000 ] - [ -0.0010407300000000, 0.0012350800000000, 0.0010564400000000 ] - [ -0.0010478100000000, -0.0012323200000000, -0.0015010600000000 ] - [ 0.0010925500000000, 0.0000053900000000, -0.0002285200000000 ] - [ -0.0004575400000000, -0.0000013500000000, -0.0002256300000000 ] - [ -0.0000022900000000, 0.0000528600000000, -0.0004227000000000 ] - [ -0.0000028400000000, -0.0000529400000000, -0.0000348600000000 ] - [ 0.0000892900000000, 0.0000002400000000, -0.0002285000000000 ] - [ -0.0000769600000000, 0.0000001600000000, -0.0002288100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1147700400000000 ] - [ 0.0000000000000000, -0.0001131800000000, 0.0017354600000000 ] - [ 0.0000980200000000, 0.0000565900000000, 0.0017354600000000 ] - [ -0.0000980200000000, 0.0000565900000000, 0.0017354600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026348600000000 ] - [ 0.0000000000000000, 0.0000294800000000, -0.0006501400000000 ] - [ -0.0000255300000000, -0.0000147400000000, -0.0006501400000000 ] - [ 0.0000255300000000, -0.0000147400000000, -0.0006501400000000 ] - [ -0.0021274300000000, 0.0012282700000000, 0.0003660200000000 ] - [ 0.0021274300000000, 0.0012282700000000, 0.0003660200000000 ] - [ 0.0000000000000000, -0.0024565500000000, 0.0003660200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003699200000000 ] - [ 0.0005925500000000, -0.0003421100000000, -0.0016191900000000 ] - [ -0.0005925500000000, -0.0003421100000000, -0.0016191900000000 ] - [ 0.0000000000000000, 0.0006842200000000, -0.0016191900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010501300000000 ] - [ 0.0010968300000000, -0.0012546400000000, 0.0002348900000000 ] - [ -0.0005677000000000, -0.0003277600000000, 0.0000211100000000 ] - [ -0.0005381400000000, 0.0015772100000000, 0.0002348900000000 ] - [ 0.0002179900000000, 0.0001258600000000, -0.0000976000000000 ] - [ -0.0005616700000000, 0.0003347900000000, 0.0009683300000000 ] - [ 0.0002355700000000, 0.0001360100000000, 0.0004473100000000 ] - [ 0.0000091000000000, -0.0006538200000000, 0.0009683300000000 ] - [ -0.0002046700000000, -0.0001181700000000, 0.0004187900000000 ] - [ -0.0118017800000000, -0.0068137600000000, 0.0149162900000000 ] - [ 0.0006549900000000, -0.0000496500000000, -0.0006666300000000 ] - [ 0.0000336500000000, 0.0000194300000000, -0.0005081600000000 ] - [ 0.0002845000000000, 0.0005920700000000, -0.0006666300000000 ] - [ 0.0004568700000000, 0.0002637800000000, 0.0015628400000000 ] - [ -0.0002113900000000, 0.0000188400000000, 0.0003889500000000 ] - [ -0.0000290700000000, -0.0000167800000000, 0.0003168200000000 ] - [ -0.0000893800000000, -0.0001924900000000, 0.0003889500000000 ] - [ 0.0016349700000000, -0.0003225600000000, 0.0002348900000000 ] - [ -0.0016349700000000, -0.0003225600000000, 0.0002348900000000 ] - [ 0.0000000000000000, 0.0006555300000000, 0.0000211100000000 ] - [ 0.0000000000000000, -0.0002517100000000, -0.0000976000000000 ] - [ -0.0005707800000000, 0.0003190200000000, 0.0009683300000000 ] - [ 0.0005707800000000, 0.0003190200000000, 0.0009683300000000 ] - [ 0.0000000000000000, -0.0002720100000000, 0.0004473100000000 ] - [ 0.0000000000000000, 0.0002363400000000, 0.0004187900000000 ] - [ 0.0005677000000000, -0.0003277600000000, 0.0000211100000000 ] - [ -0.0010968300000000, -0.0012546400000000, 0.0002348900000000 ] - [ 0.0005381400000000, 0.0015772100000000, 0.0002348900000000 ] - [ -0.0002179900000000, 0.0001258600000000, -0.0000976000000000 ] - [ -0.0002355700000000, 0.0001360100000000, 0.0004473100000000 ] - [ 0.0005616700000000, 0.0003347900000000, 0.0009683300000000 ] - [ -0.0000091000000000, -0.0006538200000000, 0.0009683300000000 ] - [ 0.0002046700000000, -0.0001181700000000, 0.0004187900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1758880700000000 ] - [ 0.0000000000000000, 0.0000155300000000, -0.0013291200000000 ] - [ -0.0000134500000000, -0.0000077600000000, -0.0013291200000000 ] - [ 0.0000134500000000, -0.0000077600000000, -0.0013291200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017154800000000 ] - [ 0.0000000000000000, -0.0000114800000000, 0.0005786800000000 ] - [ 0.0000099400000000, 0.0000057400000000, 0.0005786800000000 ] - [ -0.0000099400000000, 0.0000057400000000, 0.0005786800000000 ] - [ 0.0011219300000000, -0.0006477500000000, -0.0016503900000000 ] - [ -0.0011219300000000, -0.0006477500000000, -0.0016503900000000 ] - [ 0.0000000000000000, 0.0012954900000000, -0.0016503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005102100000000 ] - [ -0.0000824100000000, 0.0000475800000000, 0.0013012700000000 ] - [ 0.0000824100000000, 0.0000475800000000, 0.0013012700000000 ] - [ 0.0000000000000000, -0.0000951600000000, 0.0013012700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008768700000000 ] - [ 0.0000000000000000, 0.0136275200000000, 0.0149162900000000 ] - [ 0.0000000000000000, -0.0000388500000000, -0.0005081600000000 ] - [ 0.0003705000000000, -0.0005424100000000, -0.0006666300000000 ] - [ -0.0003705000000000, -0.0005424100000000, -0.0006666300000000 ] - [ 0.0000000000000000, -0.0005275500000000, 0.0015628400000000 ] - [ 0.0000000000000000, 0.0000335700000000, 0.0003168200000000 ] - [ -0.0001220100000000, 0.0001736500000000, 0.0003889500000000 ] - [ 0.0001220100000000, 0.0001736500000000, 0.0003889500000000 ] - [ 0.0118017800000000, -0.0068137600000000, 0.0149162900000000 ] - [ -0.0006549900000000, -0.0000496500000000, -0.0006666300000000 ] - [ -0.0002845000000000, 0.0005920700000000, -0.0006666300000000 ] - [ -0.0000336500000000, 0.0000194300000000, -0.0005081600000000 ] - [ -0.0004568700000000, 0.0002637800000000, 0.0015628400000000 ] - [ 0.0002113900000000, 0.0000188400000000, 0.0003889500000000 ] - [ 0.0000893800000000, -0.0001924900000000, 0.0003889500000000 ] - [ 0.0000290700000000, -0.0000167800000000, 0.0003168200000000 ] - [ 0.0000000000000000, -0.0017174200000000, -0.0008635400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000411600000000 ] - [ -0.0014873300000000, 0.0008587100000000, -0.0008635400000000 ] - [ 0.0014873300000000, 0.0008587100000000, -0.0008635400000000 ] - [ 0.0000000000000000, 0.0009145400000000, -0.0005900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002611900000000 ] - [ 0.0007920100000000, -0.0004572700000000, -0.0005900200000000 ] - [ -0.0007920100000000, -0.0004572700000000, -0.0005900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0129071300000000 ] - [ 0.0000000000000000, -0.0000830800000000, 0.0003938100000000 ] - [ 0.0000719500000000, 0.0000415400000000, 0.0003938100000000 ] - [ -0.0000719500000000, 0.0000415400000000, 0.0003938100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025644000000000 ] - [ 0.0000000000000000, 0.0000308400000000, -0.0001946000000000 ] - [ -0.0000267000000000, -0.0000154200000000, -0.0001946000000000 ] - [ 0.0000267000000000, -0.0000154200000000, -0.0001946000000000 ] - [ 0.0000000000000000, 0.0009795900000000, 0.0026932300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009796400000000 ] - [ 0.0008483500000000, -0.0004897900000000, 0.0026932300000000 ] - [ -0.0008483500000000, -0.0004897900000000, 0.0026932300000000 ] - [ 0.0000000000000000, -0.0000183500000000, -0.0009972700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007104300000000 ] - [ -0.0000158900000000, 0.0000091800000000, -0.0009972700000000 ] - [ 0.0000158900000000, 0.0000091800000000, -0.0009972700000000 ] - [ 0.0020306000000000, -0.0011723700000000, 0.0005070700000000 ] - [ -0.0020306000000000, -0.0011723700000000, 0.0005070700000000 ] - [ 0.0000000000000000, 0.0023447400000000, 0.0005070700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002948100000000 ] - [ -0.0004498400000000, 0.0002597200000000, -0.0011348400000000 ] - [ 0.0004498400000000, 0.0002597200000000, -0.0011348400000000 ] - [ 0.0000000000000000, -0.0005194300000000, -0.0011348400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006780700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1228250700000000 ] - [ 0.0000000000000000, 0.0001131000000000, -0.0011673200000000 ] - [ -0.0000979500000000, -0.0000565500000000, -0.0011673200000000 ] - [ 0.0000979500000000, -0.0000565500000000, -0.0011673200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031818800000000 ] - [ 0.0000000000000000, -0.0000290200000000, 0.0012215500000000 ] - [ 0.0000251300000000, 0.0000145100000000, 0.0012215500000000 ] - [ -0.0000251300000000, 0.0000145100000000, 0.0012215500000000 ] - [ 0.0021166000000000, -0.0012220200000000, -0.0009111400000000 ] - [ -0.0021166000000000, -0.0012220200000000, -0.0009111400000000 ] - [ 0.0000000000000000, 0.0024440300000000, -0.0009111400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009344600000000 ] - [ -0.0005947500000000, 0.0003433800000000, 0.0010424100000000 ] - [ 0.0005947500000000, 0.0003433800000000, 0.0010424100000000 ] - [ 0.0000000000000000, -0.0006867500000000, 0.0010424100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004740600000000 ] - [ -0.0010961300000000, 0.0012400800000000, -0.0000920800000000 ] - [ 0.0005571800000000, 0.0003216900000000, 0.0001253400000000 ] - [ 0.0005258800000000, -0.0015693200000000, -0.0000920800000000 ] - [ -0.0002282300000000, -0.0001317700000000, 0.0002458400000000 ] - [ 0.0005539300000000, -0.0003408600000000, -0.0008142700000000 ] - [ -0.0002427700000000, -0.0001401700000000, -0.0002927100000000 ] - [ -0.0000182300000000, 0.0006501500000000, -0.0008142700000000 ] - [ 0.0002024400000000, 0.0001168800000000, -0.0002667300000000 ] - [ 0.0119751000000000, 0.0069138300000000, -0.0152473200000000 ] - [ -0.0006439600000000, 0.0000556500000000, 0.0005166500000000 ] - [ -0.0000246600000000, -0.0000142400000000, 0.0003568100000000 ] - [ -0.0002737900000000, -0.0005855100000000, 0.0005166500000000 ] - [ -0.0004390400000000, -0.0002534800000000, -0.0017011800000000 ] - [ 0.0002153600000000, -0.0000153100000000, -0.0005413500000000 ] - [ 0.0000436600000000, 0.0000252100000000, -0.0004727100000000 ] - [ 0.0000944200000000, 0.0001941600000000, -0.0005413500000000 ] - [ -0.0016220100000000, 0.0003292300000000, -0.0000920800000000 ] - [ 0.0016220100000000, 0.0003292300000000, -0.0000920800000000 ] - [ 0.0000000000000000, -0.0006433800000000, 0.0001253400000000 ] - [ 0.0000000000000000, 0.0002635300000000, 0.0002458400000000 ] - [ 0.0005721600000000, -0.0003092900000000, -0.0008142700000000 ] - [ -0.0005721600000000, -0.0003092900000000, -0.0008142700000000 ] - [ 0.0000000000000000, 0.0002803300000000, -0.0002927100000000 ] - [ 0.0000000000000000, -0.0002337500000000, -0.0002667300000000 ] - [ -0.0005571800000000, 0.0003216900000000, 0.0001253400000000 ] - [ 0.0010961300000000, 0.0012400800000000, -0.0000920800000000 ] - [ -0.0005258800000000, -0.0015693200000000, -0.0000920800000000 ] - [ 0.0002282300000000, -0.0001317700000000, 0.0002458400000000 ] - [ 0.0002427700000000, -0.0001401700000000, -0.0002927100000000 ] - [ -0.0005539300000000, -0.0003408600000000, -0.0008142700000000 ] - [ 0.0000182300000000, 0.0006501500000000, -0.0008142700000000 ] - [ -0.0002024400000000, 0.0001168800000000, -0.0002667300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1839224700000000 ] - [ 0.0000000000000000, -0.0000150100000000, 0.0009414600000000 ] - [ 0.0000130000000000, 0.0000075100000000, 0.0009414600000000 ] - [ -0.0000130000000000, 0.0000075100000000, 0.0009414600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020954300000000 ] - [ 0.0000000000000000, 0.0000116000000000, -0.0009659700000000 ] - [ -0.0000100500000000, -0.0000058000000000, -0.0009659700000000 ] - [ 0.0000100500000000, -0.0000058000000000, -0.0009659700000000 ] - [ -0.0011359700000000, 0.0006558500000000, 0.0020192000000000 ] - [ 0.0011359700000000, 0.0006558500000000, 0.0020192000000000 ] - [ 0.0000000000000000, -0.0013117000000000, 0.0020192000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008947500000000 ] - [ 0.0000834700000000, -0.0000481900000000, -0.0009108200000000 ] - [ -0.0000834700000000, -0.0000481900000000, -0.0009108200000000 ] - [ 0.0000000000000000, 0.0000963900000000, -0.0009108200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004858700000000 ] - [ 0.0000000000000000, -0.0138276500000000, -0.0152473200000000 ] - [ 0.0000000000000000, 0.0000284800000000, 0.0003568100000000 ] - [ -0.0003701700000000, 0.0005298600000000, 0.0005166500000000 ] - [ 0.0003701700000000, 0.0005298600000000, 0.0005166500000000 ] - [ 0.0000000000000000, 0.0005069600000000, -0.0017011800000000 ] - [ 0.0000000000000000, -0.0000504200000000, -0.0004727100000000 ] - [ 0.0001209400000000, -0.0001788500000000, -0.0005413500000000 ] - [ -0.0001209400000000, -0.0001788500000000, -0.0005413500000000 ] - [ -0.0119751000000000, 0.0069138300000000, -0.0152473200000000 ] - [ 0.0006439600000000, 0.0000556500000000, 0.0005166500000000 ] - [ 0.0002737900000000, -0.0005855100000000, 0.0005166500000000 ] - [ 0.0000246600000000, -0.0000142400000000, 0.0003568100000000 ] - [ 0.0004390400000000, -0.0002534800000000, -0.0017011800000000 ] - [ -0.0002153600000000, -0.0000153100000000, -0.0005413500000000 ] - [ -0.0000944200000000, 0.0001941600000000, -0.0005413500000000 ] - [ -0.0000436600000000, 0.0000252100000000, -0.0004727100000000 ] - [ 0.0000000000000000, 0.0017199100000000, 0.0008589400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000367200000000 ] - [ 0.0014894800000000, -0.0008599500000000, 0.0008589400000000 ] - [ -0.0014894800000000, -0.0008599500000000, 0.0008589400000000 ] - [ 0.0000000000000000, -0.0009045300000000, 0.0005923800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002624800000000 ] - [ -0.0007833400000000, 0.0004522600000000, 0.0005923800000000 ] - [ 0.0007833400000000, 0.0004522600000000, 0.0005923800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0116539400000000 ] - [ 0.0000000000000000, 0.0000826900000000, 0.0000644200000000 ] - [ -0.0000716100000000, -0.0000413500000000, 0.0000644200000000 ] - [ 0.0000716100000000, -0.0000413500000000, 0.0000644200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030222400000000 ] - [ 0.0000000000000000, -0.0000310500000000, 0.0006444400000000 ] - [ 0.0000268900000000, 0.0000155300000000, 0.0006444400000000 ] - [ -0.0000268900000000, 0.0000155300000000, 0.0006444400000000 ] - [ 0.0000000000000000, -0.0010052100000000, -0.0026817800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009782100000000 ] - [ -0.0008705300000000, 0.0005026000000000, -0.0026817800000000 ] - [ 0.0008705300000000, 0.0005026000000000, -0.0026817800000000 ] - [ 0.0000000000000000, 0.0000215200000000, 0.0009940400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007066900000000 ] - [ 0.0000186400000000, -0.0000107600000000, 0.0009940400000000 ] - [ -0.0000186400000000, -0.0000107600000000, 0.0009940400000000 ] - [ -0.0020280000000000, 0.0011708600000000, -0.0009748200000000 ] - [ 0.0020280000000000, 0.0011708600000000, -0.0009748200000000 ] - [ 0.0000000000000000, -0.0023417300000000, -0.0009748200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007507300000000 ] - [ 0.0004444800000000, -0.0002566200000000, 0.0006800400000000 ] - [ -0.0004444800000000, -0.0002566200000000, 0.0006800400000000 ] - [ 0.0000000000000000, 0.0005132400000000, 0.0006800400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002256700000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007850700000000, -0.0000125100000000, 0.0002827600000000 ] - [ 0.0008402100000000, 0.0000026700000000, 0.0002871800000000 ] - [ 0.0036882300000000, -0.0025878900000000, 0.0025497600000000 ] - [ 0.0036988000000000, 0.0025835200000000, -0.0019643900000000 ] - [ -0.0001612800000000, -0.0000008000000000, 0.0002872800000000 ] - [ 0.0001581100000000, 0.0000002200000000, 0.0002868800000000 ] - [ -0.0000049100000000, -0.0000908800000000, -0.0002426500000000 ] - [ -0.0000028600000000, 0.0000907800000000, 0.0008139600000000 ] - [ -0.0000049100000000, 0.0000908800000000, 0.0002426500000000 ] - [ -0.0000028600000000, -0.0000907800000000, -0.0008139600000000 ] - [ 0.0001581100000000, -0.0000002200000000, -0.0002868800000000 ] - [ -0.0001612800000000, 0.0000008000000000, -0.0002872800000000 ] - [ 0.0036882200000000, 0.0025878900000000, -0.0025497600000000 ] - [ 0.0036988000000000, -0.0025835200000000, 0.0019643900000000 ] - [ 0.0008402100000000, -0.0000026700000000, -0.0002871800000000 ] - [ -0.0007850700000000, 0.0000125100000000, -0.0002827600000000 ] - [ 0.0001454400000000, 0.0000123700000000, -0.0000179100000000 ] - [ -0.0001523100000000, -0.0000111300000000, 0.0001820300000000 ] - [ -0.0000637000000000, 0.0000403700000000, 0.0000668400000000 ] - [ 0.0000495600000000, -0.0000439000000000, 0.0000844000000000 ] - [ 0.0053583100000000, 0.0014377400000000, -0.0022935000000000 ] - [ -0.0018235000000000, 0.0002521000000000, -0.0002229100000000 ] - [ -0.0004389100000000, 0.0003864800000000, 0.0001482300000000 ] - [ 0.0004263800000000, -0.0003535300000000, -0.0000654000000000 ] - [ 0.0004502800000000, -0.0003439900000000, -0.0002191300000000 ] - [ -0.0004200600000000, 0.0003857300000000, -0.0000049200000000 ] - [ -0.0018048200000000, 0.0002605900000000, -0.0003816600000000 ] - [ 0.0051048900000000, 0.0012647200000000, -0.0021958300000000 ] - [ 0.0000679600000000, -0.0000391800000000, -0.0000689600000000 ] - [ -0.0000509200000000, 0.0000421200000000, -0.0000847700000000 ] - [ -0.0001321900000000, -0.0000062800000000, 0.0000287500000000 ] - [ 0.0001614500000000, 0.0000154500000000, -0.0001710300000000 ] - [ 0.0000018200000000, -0.0001593800000000, -0.0000231600000000 ] - [ 0.0000012400000000, 0.0001622500000000, 0.0001739100000000 ] - [ -0.0001287900000000, 0.0000061900000000, 0.0000768000000000 ] - [ 0.0001297600000000, 0.0000019000000000, 0.0000761100000000 ] - [ -0.0006068700000000, -0.0016489600000000, 0.0002364800000000 ] - [ -0.0006093100000000, 0.0016526600000000, -0.0000822600000000 ] - [ -0.0010981200000000, 0.0000041100000000, 0.0000764200000000 ] - [ 0.0028926400000000, 0.0000171400000000, 0.0000869500000000 ] - [ -0.0001321900000000, 0.0000062800000000, -0.0000287500000000 ] - [ 0.0001614500000000, -0.0000154500000000, 0.0001710300000000 ] - [ -0.0000509200000000, -0.0000421200000000, 0.0000847700000000 ] - [ 0.0000679600000000, 0.0000391800000000, 0.0000689600000000 ] - [ -0.0018048200000000, -0.0002605900000000, 0.0003816600000000 ] - [ 0.0051048900000000, -0.0012647200000000, 0.0021958300000000 ] - [ -0.0004200600000000, -0.0003857300000000, 0.0000049200000000 ] - [ 0.0004502800000000, 0.0003439900000000, 0.0002191300000000 ] - [ 0.0002113800000000, 0.0000024200000000, -0.0001933100000000 ] - [ -0.0002305300000000, -0.0000008700000000, -0.0001962500000000 ] - [ -0.0006260500000000, 0.0004843500000000, -0.0016830100000000 ] - [ -0.0006299600000000, -0.0004848600000000, 0.0012921800000000 ] - [ 0.0002573500000000, 0.0000005200000000, -0.0001975400000000 ] - [ -0.0001994000000000, -0.0000003200000000, -0.0001963600000000 ] - [ -0.0000275800000000, 0.0001648200000000, 0.0005936000000000 ] - [ -0.0000295600000000, -0.0001652500000000, -0.0009828200000000 ] - [ -0.0000275800000000, -0.0001648200000000, -0.0005936000000000 ] - [ -0.0000295600000000, 0.0001652500000000, 0.0009828200000000 ] - [ -0.0001994000000000, 0.0000003200000000, 0.0001963600000000 ] - [ 0.0002573500000000, -0.0000005200000000, 0.0001975400000000 ] - [ -0.0006260500000000, -0.0004843500000000, 0.0016830100000000 ] - [ -0.0006299600000000, 0.0004848600000000, -0.0012921800000000 ] - [ -0.0002305300000000, 0.0000008700000000, 0.0001962500000000 ] - [ 0.0002113800000000, -0.0000024200000000, 0.0001933100000000 ] - [ 0.0028926400000000, -0.0000171400000000, -0.0000869500000000 ] - [ -0.0010981200000000, -0.0000041100000000, -0.0000764200000000 ] - [ -0.0006068700000000, 0.0016489600000000, -0.0002364800000000 ] - [ -0.0006093100000000, -0.0016526600000000, 0.0000822600000000 ] - [ 0.0001297600000000, -0.0000019000000000, -0.0000761100000000 ] - [ -0.0001287900000000, -0.0000061900000000, -0.0000768000000000 ] - [ 0.0000018200000000, 0.0001593800000000, 0.0000231600000000 ] - [ 0.0000012400000000, -0.0001622500000000, -0.0001739100000000 ] - [ 0.0004263800000000, 0.0003535300000000, 0.0000654000000000 ] - [ -0.0004389100000000, -0.0003864800000000, -0.0001482300000000 ] - [ 0.0053583100000000, -0.0014377400000000, 0.0022935000000000 ] - [ -0.0018235000000000, -0.0002521000000000, 0.0002229100000000 ] - [ 0.0000495600000000, 0.0000439000000000, -0.0000844000000000 ] - [ -0.0000637000000000, -0.0000403700000000, -0.0000668400000000 ] - [ 0.0001454400000000, -0.0000123700000000, 0.0000179100000000 ] - [ -0.0001523100000000, 0.0000111300000000, -0.0001820300000000 ] - [ -0.0361841000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015640100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000186300000000, -0.0008931600000000, -0.0000839200000000 ] - [ 0.0000186300000000, 0.0008931600000000, 0.0000839200000000 ] - [ -0.0001563500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001608900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000001600000000, -0.0000930500000000, 0.0000033000000000 ] - [ 0.0000001600000000, 0.0000930500000000, -0.0000033000000000 ] - [ -0.0001025000000000, -0.0000005600000000, 0.0002266600000000 ] - [ 0.0001039000000000, 0.0000001100000000, 0.0002274100000000 ] - [ 0.0000028200000000, -0.0000608600000000, 0.0004512200000000 ] - [ 0.0000035600000000, 0.0000608900000000, 0.0000029300000000 ] - [ -0.0019129700000000, -0.0000089800000000, 0.0002306300000000 ] - [ 0.0007406900000000, 0.0000015600000000, 0.0002262900000000 ] - [ 0.0028810200000000, -0.0027757900000000, -0.0018450200000000 ] - [ 0.0028662100000000, 0.0027512400000000, 0.0022798600000000 ] - [ -0.0016638300000000, 0.0000004500000000, -0.0000071400000000 ] - [ 0.0007443500000000, -0.0000004400000000, 0.0000014000000000 ] - [ 0.0000045300000000, -0.0004271100000000, 0.0000298000000000 ] - [ 0.0000041000000000, 0.0004277000000000, -0.0000295600000000 ] - [ -0.0016638300000000, -0.0000004500000000, 0.0000071400000000 ] - [ 0.0007443500000000, 0.0000004400000000, -0.0000014000000000 ] - [ 0.0000041000000000, -0.0004277000000000, 0.0000295600000000 ] - [ 0.0000045300000000, 0.0004271100000000, -0.0000298000000000 ] - [ 0.0028810200000000, 0.0027757900000000, 0.0018450200000000 ] - [ 0.0028662100000000, -0.0027512400000000, -0.0022798600000000 ] - [ 0.0007406900000000, -0.0000015600000000, -0.0002262900000000 ] - [ -0.0019129700000000, 0.0000089800000000, -0.0002306300000000 ] - [ 0.0000028200000000, 0.0000608600000000, -0.0004512200000000 ] - [ 0.0000035600000000, -0.0000608900000000, -0.0000029300000000 ] - [ 0.0001039000000000, -0.0000001100000000, -0.0002274100000000 ] - [ -0.0001025000000000, 0.0000005600000000, -0.0002266600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0039970200000000, 0.0010069700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000171300000000 ] - [ 0.0034615200000000, -0.0019985100000000, 0.0010069700000000 ] - [ -0.0034615200000000, -0.0019985100000000, 0.0010069700000000 ] - [ 0.0000000000000000, -0.0003464500000000, 0.0012302100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008631600000000 ] - [ -0.0003000300000000, 0.0001732200000000, 0.0012302100000000 ] - [ 0.0003000300000000, 0.0001732200000000, 0.0012302100000000 ] - [ 0.0003028400000000, 0.0001748400000000, 0.0006554300000000 ] - [ -0.0003028400000000, 0.0001748400000000, 0.0006554300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002863300000000 ] - [ 0.0000000000000000, -0.0003496900000000, 0.0006554300000000 ] - [ -0.0034675500000000, -0.0020019900000000, 0.0004423600000000 ] - [ 0.0034675500000000, -0.0020019900000000, 0.0004423600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005526400000000 ] - [ 0.0000000000000000, 0.0040039900000000, 0.0004423600000000 ] - [ -0.0002205600000000, -0.0001273400000000, -0.0006484600000000 ] - [ 0.0001593000000000, 0.0000202100000000, -0.0003792800000000 ] - [ 0.0000139400000000, 0.0000080500000000, -0.0002743400000000 ] - [ 0.0000971500000000, 0.0001278600000000, -0.0003792800000000 ] - [ -0.0018444800000000, -0.0010649100000000, 0.0050242400000000 ] - [ -0.0012973700000000, -0.0000076000000000, 0.0007215300000000 ] - [ 0.0000357100000000, 0.0000206200000000, 0.0004752500000000 ] - [ -0.0006552600000000, -0.0011197600000000, 0.0007215300000000 ] - [ -0.0006480500000000, -0.0011143600000000, 0.0005732400000000 ] - [ 0.0000428800000000, 0.0000247600000000, 0.0003260400000000 ] - [ -0.0012890900000000, -0.0000040500000000, 0.0005732400000000 ] - [ -0.0020430900000000, -0.0011795800000000, 0.0050154900000000 ] - [ 0.0001035600000000, 0.0001308900000000, -0.0005297600000000 ] - [ 0.0000243100000000, 0.0000140400000000, -0.0004264600000000 ] - [ 0.0001651400000000, 0.0000242400000000, -0.0005297600000000 ] - [ -0.0002057500000000, -0.0001187900000000, -0.0007994500000000 ] - [ -0.0000621500000000, -0.0001480600000000, -0.0003792800000000 ] - [ 0.0000621500000000, -0.0001480600000000, -0.0003792800000000 ] - [ 0.0000000000000000, -0.0000161000000000, -0.0002743400000000 ] - [ 0.0000000000000000, 0.0002546800000000, -0.0006484600000000 ] - [ 0.0006421100000000, 0.0011273500000000, 0.0007215300000000 ] - [ -0.0006421100000000, 0.0011273500000000, 0.0007215300000000 ] - [ 0.0000000000000000, -0.0000412400000000, 0.0004752500000000 ] - [ 0.0000000000000000, 0.0021298200000000, 0.0050242400000000 ] - [ -0.0001593000000000, 0.0000202100000000, -0.0003792800000000 ] - [ 0.0002205600000000, -0.0001273400000000, -0.0006484600000000 ] - [ -0.0000139400000000, 0.0000080500000000, -0.0002743400000000 ] - [ -0.0000971500000000, 0.0001278600000000, -0.0003792800000000 ] - [ 0.0012973700000000, -0.0000076000000000, 0.0007215300000000 ] - [ 0.0018444800000000, -0.0010649100000000, 0.0050242400000000 ] - [ -0.0000357100000000, 0.0000206200000000, 0.0004752500000000 ] - [ 0.0006552600000000, -0.0011197600000000, 0.0007215300000000 ] - [ 0.0000000000000000, -0.0008794000000000, -0.0010495700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002301000000000 ] - [ -0.0007615800000000, 0.0004397000000000, -0.0010495700000000 ] - [ 0.0007615800000000, 0.0004397000000000, -0.0010495700000000 ] - [ 0.0000000000000000, 0.0004266600000000, -0.0007869800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004579400000000 ] - [ 0.0003694900000000, -0.0002133300000000, -0.0007869800000000 ] - [ -0.0003694900000000, -0.0002133300000000, -0.0007869800000000 ] - [ -0.0003719400000000, -0.0002147400000000, -0.0003962700000000 ] - [ 0.0003719400000000, -0.0002147400000000, -0.0003962700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000663000000000 ] - [ 0.0000000000000000, 0.0004294800000000, -0.0003962700000000 ] - [ 0.0007610400000000, 0.0004393900000000, -0.0006713800000000 ] - [ -0.0007610400000000, 0.0004393900000000, -0.0006713800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001517100000000 ] - [ 0.0000000000000000, -0.0008787800000000, -0.0006713800000000 ] - [ 0.0000000000000000, 0.0023591600000000, 0.0050154900000000 ] - [ 0.0000000000000000, -0.0000495200000000, 0.0003260400000000 ] - [ -0.0006410400000000, 0.0011184100000000, 0.0005732400000000 ] - [ 0.0006410400000000, 0.0011184100000000, 0.0005732400000000 ] - [ 0.0000000000000000, 0.0002375800000000, -0.0007994500000000 ] - [ 0.0000000000000000, -0.0000280700000000, -0.0004264600000000 ] - [ 0.0000615800000000, -0.0001551300000000, -0.0005297600000000 ] - [ -0.0000615800000000, -0.0001551300000000, -0.0005297600000000 ] - [ 0.0006480500000000, -0.0011143600000000, 0.0005732400000000 ] - [ -0.0000428800000000, 0.0000247600000000, 0.0003260400000000 ] - [ 0.0020430900000000, -0.0011795800000000, 0.0050154900000000 ] - [ 0.0012890900000000, -0.0000040500000000, 0.0005732400000000 ] - [ -0.0001035600000000, 0.0001308900000000, -0.0005297600000000 ] - [ -0.0000243100000000, 0.0000140400000000, -0.0004264600000000 ] - [ 0.0002057500000000, -0.0001187900000000, -0.0007994500000000 ] - [ -0.0001651400000000, 0.0000242400000000, -0.0005297600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0362700400000000 ] - [ 0.0000000000000000, 0.0000965100000000, -0.0010469700000000 ] - [ -0.0000835800000000, -0.0000482600000000, -0.0010469700000000 ] - [ 0.0000835800000000, -0.0000482600000000, -0.0010469700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009544300000000 ] - [ 0.0000000000000000, -0.0000035800000000, 0.0004922400000000 ] - [ 0.0000031000000000, 0.0000017900000000, 0.0004922400000000 ] - [ -0.0000031000000000, 0.0000017900000000, 0.0004922400000000 ] - [ 0.0000000000000000, 0.0001609000000000, 0.0009686500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006890000000000 ] - [ 0.0001393400000000, -0.0000804500000000, 0.0009686500000000 ] - [ -0.0001393400000000, -0.0000804500000000, 0.0009686500000000 ] - [ 0.0000000000000000, -0.0024985800000000, -0.0009793500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003975200000000 ] - [ -0.0021638300000000, 0.0012492900000000, -0.0009793500000000 ] - [ 0.0021638300000000, 0.0012492900000000, -0.0009793500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045144000000000 ] - [ 0.0000000000000000, 0.0000591700000000, 0.0002391200000000 ] - [ -0.0000512400000000, -0.0000295800000000, 0.0002391200000000 ] - [ 0.0000512400000000, -0.0000295800000000, 0.0002391200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044701800000000 ] - [ 0.0000000000000000, 0.0000594200000000, 0.0002416600000000 ] - [ -0.0000514600000000, -0.0000297100000000, 0.0002416600000000 ] - [ 0.0000514600000000, -0.0000297100000000, 0.0002416600000000 ] - [ 0.0021606000000000, 0.0012474200000000, -0.0014453300000000 ] - [ -0.0021606000000000, 0.0012474200000000, -0.0014453300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008511700000000 ] - [ 0.0000000000000000, -0.0024948400000000, -0.0014453300000000 ] - [ -0.0001382800000000, -0.0000798400000000, 0.0005162900000000 ] - [ 0.0001382800000000, -0.0000798400000000, 0.0005162900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002368100000000 ] - [ 0.0000000000000000, 0.0001596800000000, 0.0005162900000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008519400000000, -0.0000000600000000, 0.0003025900000000 ] - [ 0.0007126600000000, -0.0000000400000000, 0.0002830500000000 ] - [ -0.0000023300000000, -0.0004130400000000, 0.0002190100000000 ] - [ -0.0000021500000000, 0.0004124900000000, 0.0003530400000000 ] - [ -0.0045928100000000, -0.0000024800000000, 0.0002689500000000 ] - [ 0.0014306300000000, -0.0000008200000000, 0.0002890500000000 ] - [ 0.0000595900000000, -0.0007919600000000, 0.0003197300000000 ] - [ 0.0000599800000000, 0.0007908900000000, 0.0002534200000000 ] - [ 0.0057708100000000, -0.0061943800000000, -0.0023870600000000 ] - [ 0.0057208900000000, 0.0061192300000000, 0.0017937900000000 ] - [ -0.0049177600000000, -0.0000181400000000, -0.0002855200000000 ] - [ 0.0012726300000000, 0.0000033400000000, -0.0002879800000000 ] - [ -0.0000001000000000, -0.0000738600000000, -0.0000684900000000 ] - [ 0.0000011900000000, 0.0000743400000000, -0.0005031900000000 ] - [ -0.0001277900000000, -0.0000004700000000, -0.0002865700000000 ] - [ 0.0001274600000000, 0.0000004300000000, -0.0002858800000000 ] - [ 0.0026486600000000, -0.0004859100000000, -0.0000859500000000 ] - [ -0.0018272800000000, -0.0013515900000000, 0.0003083400000000 ] - [ 0.0032590300000000, -0.0003132200000000, -0.0002618700000000 ] - [ -0.0010817600000000, -0.0006619000000000, 0.0001740300000000 ] - [ 0.0000941400000000, 0.0000623000000000, 0.0000574700000000 ] - [ -0.0001069800000000, -0.0000580100000000, 0.0000934100000000 ] - [ 0.0000796400000000, 0.0000505100000000, 0.0000760400000000 ] - [ -0.0000954400000000, -0.0000475900000000, 0.0000717600000000 ] - [ 0.0004161400000000, 0.0000678900000000, 0.0000881300000000 ] - [ -0.0003820800000000, -0.0000752900000000, -0.0002444200000000 ] - [ -0.0000097000000000, 0.0001423800000000, -0.0000585000000000 ] - [ 0.0000260600000000, -0.0001466700000000, -0.0000857800000000 ] - [ 0.0023391000000000, 0.0002501400000000, -0.0010790700000000 ] - [ -0.0010588800000000, 0.0000021900000000, 0.0004386200000000 ] - [ -0.0000830100000000, 0.0004025700000000, -0.0001686100000000 ] - [ 0.0000492800000000, -0.0004774300000000, 0.0001298300000000 ] - [ 0.0038366700000000, 0.0006091400000000, 0.0002512900000000 ] - [ 0.0034428900000000, -0.0006312900000000, -0.0001060200000000 ] - [ 0.0005242300000000, 0.0000112700000000, 0.0000768200000000 ] - [ 0.0000655000000000, 0.0000030900000000, 0.0000758300000000 ] - [ -0.0000052100000000, -0.0000158600000000, 0.0000560200000000 ] - [ -0.0000066100000000, 0.0000239100000000, 0.0000943600000000 ] - [ -0.0000011700000000, 0.0000054400000000, 0.0000756000000000 ] - [ -0.0000090700000000, 0.0000057700000000, 0.0000761100000000 ] - [ -0.0018187000000000, 0.0013589800000000, -0.0001592000000000 ] - [ 0.0025968900000000, 0.0003998600000000, 0.0002318600000000 ] - [ 0.0033099300000000, 0.0003798700000000, 0.0004138600000000 ] - [ -0.0010598600000000, 0.0006503600000000, -0.0000208700000000 ] - [ -0.0000891000000000, 0.0000540100000000, 0.0000575700000000 ] - [ 0.0001145200000000, -0.0000693200000000, 0.0000947700000000 ] - [ 0.0000986500000000, -0.0000550300000000, 0.0000750100000000 ] - [ -0.0000842100000000, 0.0000457700000000, 0.0000774100000000 ] - [ 0.0013294900000000, -0.0000006800000000, -0.0001831200000000 ] - [ -0.0007696700000000, -0.0000003000000000, -0.0001920600000000 ] - [ -0.0000216700000000, 0.0004319000000000, -0.0001245200000000 ] - [ -0.0000215300000000, -0.0004319000000000, -0.0002675000000000 ] - [ 0.0007367900000000, 0.0000000500000000, -0.0001945100000000 ] - [ -0.0003425700000000, -0.0000003200000000, -0.0001978700000000 ] - [ -0.0000098800000000, 0.0001921500000000, -0.0002231200000000 ] - [ -0.0000099300000000, -0.0001921000000000, -0.0001702800000000 ] - [ -0.0010442500000000, 0.0012388100000000, 0.0022322000000000 ] - [ -0.0010430800000000, -0.0012286100000000, -0.0018242000000000 ] - [ 0.0010932000000000, 0.0000045600000000, 0.0001947200000000 ] - [ -0.0004576400000000, -0.0000012800000000, 0.0001985100000000 ] - [ -0.0000015400000000, 0.0000525200000000, -0.0002517400000000 ] - [ -0.0000025400000000, -0.0000530100000000, 0.0006429400000000 ] - [ 0.0000893900000000, 0.0000003800000000, 0.0001971000000000 ] - [ -0.0000766200000000, -0.0000001000000000, 0.0001949100000000 ] - [ 0.0002921900000000, -0.0000076800000000, -0.0000792500000000 ] - [ -0.0002607400000000, -0.0000038000000000, -0.0000748700000000 ] - [ 0.0000083300000000, 0.0003136600000000, -0.0002344300000000 ] - [ 0.0000095600000000, -0.0003217100000000, 0.0000847600000000 ] - [ 0.0018978300000000, -0.0000048300000000, -0.0000737900000000 ] - [ -0.0007832000000000, -0.0000054300000000, -0.0000770400000000 ] - [ -0.0000997800000000, 0.0007150900000000, 0.0002345800000000 ] - [ -0.0000978700000000, -0.0007239400000000, -0.0003861900000000 ] - [ 0.0003897300000000, -0.0000598900000000, -0.0002464400000000 ] - [ -0.0003982000000000, 0.0000787300000000, 0.0000950500000000 ] - [ 0.0000094700000000, 0.0001497200000000, -0.0000656200000000 ] - [ -0.0000306300000000, -0.0001353400000000, -0.0000936800000000 ] - [ 0.0022975900000000, -0.0002354700000000, 0.0009581500000000 ] - [ -0.0010737300000000, -0.0000009000000000, -0.0005926400000000 ] - [ 0.0000308200000000, 0.0004822700000000, -0.0002819600000000 ] - [ -0.0001007900000000, -0.0003955100000000, 0.0000166100000000 ] - [ -0.0001028200000000, 0.0000005800000000, 0.0000005600000000 ] - [ 0.0001036000000000, -0.0000005300000000, -0.0000002100000000 ] - [ 0.0000038800000000, -0.0000612900000000, 0.0001386400000000 ] - [ 0.0000021500000000, 0.0000608800000000, -0.0001387600000000 ] - [ -0.0019134000000000, 0.0000083500000000, -0.0000021600000000 ] - [ 0.0007405300000000, -0.0000024200000000, 0.0000003700000000 ] - [ 0.0028661400000000, -0.0027489800000000, -0.0021510700000000 ] - [ 0.0028809200000000, 0.0027785900000000, 0.0021739500000000 ] - [ -0.0325718600000000, 0.0000663700000000, 0.0001930100000000 ] - [ 0.0025861300000000, 0.0000002800000000, 0.0002270000000000 ] - [ 0.0002917400000000, -0.0013263800000000, 0.0002194700000000 ] - [ 0.0002901800000000, 0.0013237200000000, 0.0002346500000000 ] - [ -0.0001747800000000, -0.0000002100000000, 0.0002276700000000 ] - [ 0.0001716100000000, -0.0000003200000000, 0.0002272400000000 ] - [ 0.0000005600000000, -0.0000989100000000, 0.0002387300000000 ] - [ 0.0000004500000000, 0.0000987100000000, 0.0002158600000000 ] - [ -0.0012883100000000, 0.0000056300000000, 0.0000022800000000 ] - [ 0.0006881500000000, -0.0000024700000000, -0.0000010300000000 ] - [ 0.0012436400000000, -0.0014559800000000, 0.0020936500000000 ] - [ 0.0012405600000000, 0.0014660100000000, -0.0021088500000000 ] - [ -0.0002209200000000, 0.0000007100000000, -0.0000004600000000 ] - [ 0.0002138000000000, -0.0000008500000000, 0.0000005300000000 ] - [ 0.0000958900000000, -0.0001822100000000, -0.0003749500000000 ] - [ 0.0000930800000000, 0.0001821200000000, 0.0003754200000000 ] - [ 0.0000269200000000, -0.0001433600000000, -0.0007729600000000 ] - [ 0.0000300800000000, 0.0001438100000000, 0.0003167600000000 ] - [ -0.0002202200000000, -0.0000012700000000, -0.0002259000000000 ] - [ 0.0002144000000000, 0.0000003600000000, -0.0002273300000000 ] - [ 0.0009535400000000, -0.0010890200000000, 0.0016429700000000 ] - [ 0.0009554200000000, 0.0010816900000000, -0.0020845700000000 ] - [ -0.0009251100000000, -0.0000041700000000, -0.0002304600000000 ] - [ 0.0003422500000000, 0.0000016800000000, -0.0002265100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0072657000000000 ] - [ 0.0000000000000000, 0.0000973900000000, 0.0005066300000000 ] - [ -0.0000843400000000, -0.0000487000000000, 0.0005066300000000 ] - [ 0.0000843400000000, -0.0000487000000000, 0.0005066300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0104314600000000 ] - [ 0.0000000000000000, -0.0000937200000000, 0.0005253500000000 ] - [ 0.0000811700000000, 0.0000468600000000, 0.0005253500000000 ] - [ -0.0000811700000000, 0.0000468600000000, 0.0005253500000000 ] - [ -0.0014995300000000, 0.0008657500000000, -0.0033673000000000 ] - [ 0.0014995300000000, 0.0008657500000000, -0.0033673000000000 ] - [ 0.0000000000000000, -0.0017315100000000, -0.0033673000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012618300000000 ] - [ 0.0000434500000000, -0.0000250800000000, 0.0009023000000000 ] - [ -0.0000434500000000, -0.0000250800000000, 0.0009023000000000 ] - [ 0.0000000000000000, 0.0000501700000000, 0.0009023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004546100000000 ] - [ -0.0003409300000000, -0.0000216800000000, 0.0022090300000000 ] - [ -0.0001838100000000, -0.0001061200000000, 0.0009213100000000 ] - [ -0.0001892400000000, -0.0002844100000000, 0.0022090300000000 ] - [ -0.0000650100000000, -0.0000375300000000, 0.0007505600000000 ] - [ 0.0000629300000000, 0.0000125200000000, -0.0005810800000000 ] - [ 0.0000548000000000, 0.0000316400000000, -0.0004399000000000 ] - [ 0.0000423100000000, 0.0000482400000000, -0.0005810800000000 ] - [ 0.0000155500000000, 0.0000089800000000, -0.0003933100000000 ] - [ 0.0009693300000000, 0.0005596400000000, -0.0019160300000000 ] - [ -0.0001897400000000, -0.0000020700000000, -0.0004055000000000 ] - [ 0.0000690100000000, 0.0000398400000000, -0.0003114600000000 ] - [ -0.0000966600000000, -0.0001632800000000, -0.0004055000000000 ] - [ -0.0009173600000000, -0.0005296400000000, -0.0000777600000000 ] - [ 0.0004759100000000, -0.0000482900000000, 0.0000296500000000 ] - [ -0.0000238200000000, -0.0000137500000000, 0.0000828900000000 ] - [ 0.0001961300000000, 0.0004363000000000, 0.0000296500000000 ] - [ -0.0001516900000000, 0.0003060900000000, 0.0022090300000000 ] - [ 0.0001516900000000, 0.0003060900000000, 0.0022090300000000 ] - [ 0.0000000000000000, 0.0002122400000000, 0.0009213100000000 ] - [ 0.0000000000000000, 0.0000750600000000, 0.0007505600000000 ] - [ 0.0000206200000000, -0.0000607600000000, -0.0005810800000000 ] - [ -0.0000206200000000, -0.0000607600000000, -0.0005810800000000 ] - [ 0.0000000000000000, -0.0000632800000000, -0.0004399000000000 ] - [ 0.0000000000000000, -0.0000179500000000, -0.0003933100000000 ] - [ 0.0001838100000000, -0.0001061200000000, 0.0009213100000000 ] - [ 0.0003409300000000, -0.0000216800000000, 0.0022090300000000 ] - [ 0.0001892400000000, -0.0002844100000000, 0.0022090300000000 ] - [ 0.0000650100000000, -0.0000375300000000, 0.0007505600000000 ] - [ -0.0000548000000000, 0.0000316400000000, -0.0004399000000000 ] - [ -0.0000629300000000, 0.0000125200000000, -0.0005810800000000 ] - [ -0.0000423100000000, 0.0000482400000000, -0.0005810800000000 ] - [ -0.0000155500000000, 0.0000089800000000, -0.0003933100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116693200000000 ] - [ 0.0000000000000000, -0.0000456700000000, -0.0000321900000000 ] - [ 0.0000395500000000, 0.0000228300000000, -0.0000321900000000 ] - [ -0.0000395500000000, 0.0000228300000000, -0.0000321900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029920700000000 ] - [ 0.0000000000000000, 0.0000221600000000, -0.0006117200000000 ] - [ -0.0000191900000000, -0.0000110800000000, -0.0006117200000000 ] - [ 0.0000191900000000, -0.0000110800000000, -0.0006117200000000 ] - [ 0.0012761800000000, -0.0007368000000000, 0.0009262900000000 ] - [ -0.0012761800000000, -0.0007368000000000, 0.0009262900000000 ] - [ 0.0000000000000000, 0.0014736000000000, 0.0009262900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007142100000000 ] - [ -0.0001947200000000, 0.0001124200000000, -0.0007129900000000 ] - [ 0.0001947200000000, 0.0001124200000000, -0.0007129900000000 ] - [ 0.0000000000000000, -0.0002248400000000, -0.0007129900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002568600000000 ] - [ 0.0000000000000000, -0.0011192800000000, -0.0019160300000000 ] - [ 0.0000000000000000, -0.0000796800000000, -0.0003114600000000 ] - [ -0.0000930700000000, 0.0001653500000000, -0.0004055000000000 ] - [ 0.0000930700000000, 0.0001653500000000, -0.0004055000000000 ] - [ 0.0000000000000000, 0.0010592800000000, -0.0000777600000000 ] - [ 0.0000000000000000, 0.0000275100000000, 0.0000828900000000 ] - [ 0.0002797800000000, -0.0003880100000000, 0.0000296500000000 ] - [ -0.0002797800000000, -0.0003880100000000, 0.0000296500000000 ] - [ -0.0009693300000000, 0.0005596400000000, -0.0019160300000000 ] - [ 0.0001897400000000, -0.0000020700000000, -0.0004055000000000 ] - [ 0.0000966600000000, -0.0001632800000000, -0.0004055000000000 ] - [ -0.0000690100000000, 0.0000398400000000, -0.0003114600000000 ] - [ 0.0009173600000000, -0.0005296400000000, -0.0000777600000000 ] - [ -0.0004759100000000, -0.0000482900000000, 0.0000296500000000 ] - [ -0.0001961300000000, 0.0004363000000000, 0.0000296500000000 ] - [ 0.0000238200000000, -0.0000137500000000, 0.0000828900000000 ] - [ 0.0000000000000000, 0.0002579000000000, 0.0007421900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004640700000000 ] - [ 0.0002233500000000, -0.0001289500000000, 0.0007421900000000 ] - [ -0.0002233500000000, -0.0001289500000000, 0.0007421900000000 ] - [ 0.0000000000000000, -0.0023795700000000, -0.0012206400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006252100000000 ] - [ -0.0020607700000000, 0.0011897800000000, -0.0012206400000000 ] - [ 0.0020607700000000, 0.0011897800000000, -0.0012206400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0294567200000000 ] - [ 0.0000000000000000, 0.0000087000000000, -0.0006303500000000 ] - [ -0.0000075300000000, -0.0000043500000000, -0.0006303500000000 ] - [ 0.0000075300000000, -0.0000043500000000, -0.0006303500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015918900000000 ] - [ 0.0000000000000000, -0.0000127900000000, 0.0008465400000000 ] - [ 0.0000110800000000, 0.0000064000000000, 0.0008465400000000 ] - [ -0.0000110800000000, 0.0000064000000000, 0.0008465400000000 ] - [ 0.0000000000000000, 0.0023217500000000, 0.0001824300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002894100000000 ] - [ 0.0020107000000000, -0.0011608800000000, 0.0001824300000000 ] - [ -0.0020107000000000, -0.0011608800000000, 0.0001824300000000 ] - [ 0.0000000000000000, -0.0005795500000000, 0.0009502300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004507100000000 ] - [ -0.0005019100000000, 0.0002897800000000, 0.0009502300000000 ] - [ 0.0005019100000000, 0.0002897800000000, 0.0009502300000000 ] - [ -0.0005427300000000, 0.0003133500000000, 0.0005652700000000 ] - [ 0.0005427300000000, 0.0003133500000000, 0.0005652700000000 ] - [ 0.0000000000000000, -0.0006266900000000, 0.0005652700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001668300000000 ] - [ 0.0018679700000000, -0.0010784700000000, 0.0000293100000000 ] - [ -0.0018679700000000, -0.0010784700000000, 0.0000293100000000 ] - [ 0.0000000000000000, 0.0021569500000000, 0.0000293100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004922400000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0067460800000000 ] - [ 0.0000000000000000, -0.0000979100000000, 0.0000776500000000 ] - [ 0.0000848000000000, 0.0000489600000000, 0.0000776500000000 ] - [ -0.0000848000000000, 0.0000489600000000, 0.0000776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097118600000000 ] - [ 0.0000000000000000, 0.0000945900000000, 0.0000509600000000 ] - [ -0.0000819200000000, -0.0000472900000000, 0.0000509600000000 ] - [ 0.0000819200000000, -0.0000472900000000, 0.0000509600000000 ] - [ 0.0014711900000000, -0.0008493900000000, 0.0028174700000000 ] - [ -0.0014711900000000, -0.0008493900000000, 0.0028174700000000 ] - [ 0.0000000000000000, 0.0016987900000000, 0.0028174700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006872300000000 ] - [ -0.0000416500000000, 0.0000240400000000, -0.0014817100000000 ] - [ 0.0000416500000000, 0.0000240400000000, -0.0014817100000000 ] - [ 0.0000000000000000, -0.0000480900000000, -0.0014817100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010354000000000 ] - [ 0.0003248300000000, 0.0000191800000000, -0.0020584800000000 ] - [ 0.0001631800000000, 0.0000942100000000, -0.0007715900000000 ] - [ 0.0001790300000000, 0.0002717200000000, -0.0020584800000000 ] - [ 0.0000511200000000, 0.0000295100000000, -0.0006004500000000 ] - [ -0.0000780600000000, -0.0000199000000000, 0.0007327200000000 ] - [ -0.0000665400000000, -0.0000384200000000, 0.0005908300000000 ] - [ -0.0000562700000000, -0.0000576500000000, 0.0007327200000000 ] - [ -0.0000247800000000, -0.0000143100000000, 0.0005405800000000 ] - [ -0.0009584800000000, -0.0005533800000000, 0.0017728800000000 ] - [ 0.0002061400000000, 0.0000106400000000, 0.0002532500000000 ] - [ -0.0000541000000000, -0.0000312400000000, 0.0001587000000000 ] - [ 0.0001122900000000, 0.0001732000000000, 0.0002532500000000 ] - [ 0.0009717200000000, 0.0005610200000000, 0.0000502000000000 ] - [ -0.0004624400000000, 0.0000549700000000, -0.0001761400000000 ] - [ 0.0000404100000000, 0.0000233300000000, -0.0002316800000000 ] - [ -0.0001836200000000, -0.0004279700000000, -0.0001761400000000 ] - [ 0.0001458000000000, -0.0002909000000000, -0.0020584800000000 ] - [ -0.0001458000000000, -0.0002909000000000, -0.0020584800000000 ] - [ 0.0000000000000000, -0.0001884300000000, -0.0007715900000000 ] - [ 0.0000000000000000, -0.0000590200000000, -0.0006004500000000 ] - [ -0.0000217900000000, 0.0000775500000000, 0.0007327200000000 ] - [ 0.0000217900000000, 0.0000775500000000, 0.0007327200000000 ] - [ 0.0000000000000000, 0.0000768400000000, 0.0005908300000000 ] - [ 0.0000000000000000, 0.0000286200000000, 0.0005405800000000 ] - [ -0.0001631800000000, 0.0000942100000000, -0.0007715900000000 ] - [ -0.0003248300000000, 0.0000191800000000, -0.0020584800000000 ] - [ -0.0001790300000000, 0.0002717200000000, -0.0020584800000000 ] - [ -0.0000511200000000, 0.0000295100000000, -0.0006004500000000 ] - [ 0.0000665400000000, -0.0000384200000000, 0.0005908300000000 ] - [ 0.0000780600000000, -0.0000199000000000, 0.0007327200000000 ] - [ 0.0000562700000000, -0.0000576500000000, 0.0007327200000000 ] - [ 0.0000247800000000, -0.0000143100000000, 0.0005405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128948000000000 ] - [ 0.0000000000000000, 0.0000458800000000, -0.0003667200000000 ] - [ -0.0000397400000000, -0.0000229400000000, -0.0003667200000000 ] - [ 0.0000397400000000, -0.0000229400000000, -0.0003667200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025889200000000 ] - [ 0.0000000000000000, -0.0000223600000000, 0.0002182600000000 ] - [ 0.0000193700000000, 0.0000111800000000, 0.0002182600000000 ] - [ -0.0000193700000000, 0.0000111800000000, 0.0002182600000000 ] - [ -0.0012819700000000, 0.0007401500000000, -0.0005471800000000 ] - [ 0.0012819700000000, 0.0007401500000000, -0.0005471800000000 ] - [ 0.0000000000000000, -0.0014802900000000, -0.0005471800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003241700000000 ] - [ 0.0001934700000000, -0.0001117000000000, 0.0011093400000000 ] - [ -0.0001934700000000, -0.0001117000000000, 0.0011093400000000 ] - [ 0.0000000000000000, 0.0002234000000000, 0.0011093400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006570700000000 ] - [ 0.0000000000000000, 0.0011067600000000, 0.0017728800000000 ] - [ 0.0000000000000000, 0.0000624700000000, 0.0001587000000000 ] - [ 0.0000938500000000, -0.0001838400000000, 0.0002532500000000 ] - [ -0.0000938500000000, -0.0001838400000000, 0.0002532500000000 ] - [ 0.0000000000000000, -0.0011220500000000, 0.0000502000000000 ] - [ 0.0000000000000000, -0.0000466700000000, -0.0002316800000000 ] - [ -0.0002788300000000, 0.0003730000000000, -0.0001761400000000 ] - [ 0.0002788300000000, 0.0003730000000000, -0.0001761400000000 ] - [ 0.0009584800000000, -0.0005533800000000, 0.0017728800000000 ] - [ -0.0002061400000000, 0.0000106400000000, 0.0002532500000000 ] - [ -0.0001122900000000, 0.0001732000000000, 0.0002532500000000 ] - [ 0.0000541000000000, -0.0000312400000000, 0.0001587000000000 ] - [ -0.0009717200000000, 0.0005610200000000, 0.0000502000000000 ] - [ 0.0004624400000000, 0.0000549700000000, -0.0001761400000000 ] - [ 0.0001836200000000, -0.0004279700000000, -0.0001761400000000 ] - [ -0.0000404100000000, 0.0000233300000000, -0.0002316800000000 ] - [ 0.0000000000000000, -0.0002598700000000, -0.0007420300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004621500000000 ] - [ -0.0002250500000000, 0.0001299300000000, -0.0007420300000000 ] - [ 0.0002250500000000, 0.0001299300000000, -0.0007420300000000 ] - [ 0.0000000000000000, 0.0023834600000000, 0.0012019100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006212000000000 ] - [ 0.0020641400000000, -0.0011917300000000, 0.0012019100000000 ] - [ -0.0020641400000000, -0.0011917300000000, 0.0012019100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0302711300000000 ] - [ 0.0000000000000000, -0.0000091200000000, 0.0010849400000000 ] - [ 0.0000078900000000, 0.0000045600000000, 0.0010849400000000 ] - [ -0.0000078900000000, 0.0000045600000000, 0.0010849400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011385100000000 ] - [ 0.0000000000000000, 0.0000130900000000, -0.0003924100000000 ] - [ -0.0000113300000000, -0.0000065400000000, -0.0003924100000000 ] - [ 0.0000113300000000, -0.0000065400000000, -0.0003924100000000 ] - [ 0.0000000000000000, -0.0023349300000000, -0.0001717700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002939000000000 ] - [ -0.0020221100000000, 0.0011674600000000, -0.0001717700000000 ] - [ 0.0020221100000000, 0.0011674600000000, -0.0001717700000000 ] - [ 0.0000000000000000, 0.0005768400000000, -0.0009501700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004521000000000 ] - [ 0.0004995600000000, -0.0002884200000000, -0.0009501700000000 ] - [ -0.0004995600000000, -0.0002884200000000, -0.0009501700000000 ] - [ 0.0005469700000000, -0.0003157900000000, -0.0010200500000000 ] - [ -0.0005469700000000, -0.0003157900000000, -0.0010200500000000 ] - [ 0.0000000000000000, 0.0006315800000000, -0.0010200500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006196200000000 ] - [ -0.0018590700000000, 0.0010733400000000, -0.0004904600000000 ] - [ 0.0018590700000000, 0.0010733400000000, -0.0004904600000000 ] - [ 0.0000000000000000, -0.0021466700000000, -0.0004904600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000346500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012052700000000, -0.0000118400000000, 0.0002921800000000 ] - [ 0.0007026800000000, 0.0000025000000000, 0.0002861600000000 ] - [ 0.0027354200000000, -0.0022824700000000, -0.0031705900000000 ] - [ 0.0027345400000000, 0.0022676200000000, 0.0037109300000000 ] - [ -0.0002162600000000, -0.0000007000000000, 0.0002861700000000 ] - [ 0.0002059400000000, 0.0000005700000000, 0.0002865300000000 ] - [ 0.0000445700000000, -0.0001514300000000, 0.0005704700000000 ] - [ 0.0000469500000000, 0.0001512900000000, 0.0000032900000000 ] - [ 0.0027354200000000, 0.0022824700000000, 0.0031705900000000 ] - [ 0.0027345400000000, -0.0022676200000000, -0.0037109300000000 ] - [ 0.0007026800000000, -0.0000025000000000, -0.0002861600000000 ] - [ -0.0012052700000000, 0.0000118400000000, -0.0002921800000000 ] - [ 0.0000445700000000, 0.0001514300000000, -0.0005704700000000 ] - [ 0.0000469500000000, -0.0001512900000000, -0.0000032900000000 ] - [ 0.0002059400000000, -0.0000005700000000, -0.0002865300000000 ] - [ -0.0002162600000000, 0.0000007000000000, -0.0002861700000000 ] - [ 0.0011736600000000, -0.0002932500000000, -0.0005456700000000 ] - [ -0.0013749700000000, -0.0000303200000000, 0.0008978000000000 ] - [ -0.0002935300000000, 0.0002772000000000, 0.0000709000000000 ] - [ 0.0002994700000000, -0.0002903800000000, 0.0001176000000000 ] - [ 0.0001618500000000, -0.0001082400000000, 0.0003967000000000 ] - [ -0.0002149400000000, 0.0000398100000000, -0.0001702500000000 ] - [ -0.0001227000000000, 0.0000826100000000, 0.0001233000000000 ] - [ 0.0001127700000000, -0.0000895800000000, 0.0000201200000000 ] - [ 0.0003253200000000, -0.0002801700000000, -0.0000367100000000 ] - [ -0.0002770400000000, 0.0002784800000000, -0.0000789600000000 ] - [ -0.0013573600000000, -0.0000241300000000, 0.0007525000000000 ] - [ 0.0011472100000000, -0.0003121000000000, -0.0007405600000000 ] - [ 0.0001290800000000, -0.0000854700000000, -0.0001299000000000 ] - [ -0.0001109000000000, 0.0000835400000000, -0.0000259700000000 ] - [ -0.0001955200000000, 0.0000449200000000, -0.0003231800000000 ] - [ 0.0001792100000000, -0.0001029800000000, 0.0002455700000000 ] - [ -0.0002553100000000, -0.0013227100000000, -0.0007118200000000 ] - [ -0.0002575200000000, 0.0013273100000000, 0.0008578000000000 ] - [ -0.0007664900000000, 0.0000080100000000, 0.0000753900000000 ] - [ 0.0016846800000000, 0.0000020100000000, 0.0000773300000000 ] - [ -0.0000026900000000, -0.0002156600000000, 0.0002668000000000 ] - [ -0.0000037000000000, 0.0002261200000000, -0.0001146500000000 ] - [ -0.0002608000000000, 0.0000063900000000, 0.0000764300000000 ] - [ 0.0003539400000000, 0.0000044800000000, 0.0000749200000000 ] - [ -0.0013573600000000, 0.0000241300000000, -0.0007525000000000 ] - [ 0.0011472100000000, 0.0003121000000000, 0.0007405600000000 ] - [ -0.0002770400000000, -0.0002784800000000, 0.0000789600000000 ] - [ 0.0003253200000000, 0.0002801700000000, 0.0000367100000000 ] - [ -0.0001955200000000, -0.0000449200000000, 0.0003231800000000 ] - [ 0.0001792100000000, 0.0001029800000000, -0.0002455700000000 ] - [ -0.0001109000000000, -0.0000835400000000, 0.0000259700000000 ] - [ 0.0001290800000000, 0.0000854700000000, 0.0001299000000000 ] - [ 0.0013444800000000, 0.0000073500000000, -0.0001988700000000 ] - [ -0.0005636100000000, -0.0000019800000000, -0.0001979000000000 ] - [ -0.0019289500000000, 0.0018968000000000, 0.0006621900000000 ] - [ -0.0019553000000000, -0.0018983500000000, -0.0010565300000000 ] - [ 0.0000712400000000, 0.0000000000000000, -0.0001982100000000 ] - [ -0.0000711000000000, -0.0000003100000000, -0.0001973000000000 ] - [ -0.0000064600000000, 0.0000450200000000, -0.0002140600000000 ] - [ -0.0000071000000000, -0.0000452000000000, -0.0001818500000000 ] - [ -0.0019289500000000, -0.0018968000000000, -0.0006621900000000 ] - [ -0.0019553000000000, 0.0018983500000000, 0.0010565300000000 ] - [ -0.0005636100000000, 0.0000019800000000, 0.0001979000000000 ] - [ 0.0013444800000000, -0.0000073500000000, 0.0001988700000000 ] - [ -0.0000064600000000, -0.0000450200000000, 0.0002140600000000 ] - [ -0.0000071000000000, 0.0000452000000000, 0.0001818500000000 ] - [ -0.0000711000000000, 0.0000003100000000, 0.0001973000000000 ] - [ 0.0000712400000000, 0.0000000000000000, 0.0001982100000000 ] - [ 0.0016846800000000, -0.0000020100000000, -0.0000773300000000 ] - [ -0.0007664900000000, -0.0000080100000000, -0.0000753900000000 ] - [ -0.0002553100000000, 0.0013227100000000, 0.0007118200000000 ] - [ -0.0002575200000000, -0.0013273100000000, -0.0008578000000000 ] - [ 0.0003539400000000, -0.0000044800000000, -0.0000749200000000 ] - [ -0.0002608000000000, -0.0000063900000000, -0.0000764300000000 ] - [ -0.0000026900000000, 0.0002156600000000, -0.0002668000000000 ] - [ -0.0000037000000000, -0.0002261200000000, 0.0001146500000000 ] - [ 0.0002994700000000, 0.0002903800000000, -0.0001176000000000 ] - [ -0.0002935300000000, -0.0002772000000000, -0.0000709000000000 ] - [ 0.0011736600000000, 0.0002932500000000, 0.0005456700000000 ] - [ -0.0013749700000000, 0.0000303200000000, -0.0008978000000000 ] - [ 0.0001127700000000, 0.0000895800000000, -0.0000201200000000 ] - [ -0.0001227000000000, -0.0000826100000000, -0.0001233000000000 ] - [ 0.0001618500000000, 0.0001082400000000, -0.0003967000000000 ] - [ -0.0002149400000000, -0.0000398100000000, 0.0001702500000000 ] - [ -0.0016640600000000, 0.0000011700000000, 0.0000076300000000 ] - [ 0.0007444100000000, 0.0000001200000000, -0.0000012200000000 ] - [ 0.0000041600000000, -0.0004275600000000, -0.0000514500000000 ] - [ 0.0000037900000000, 0.0004274000000000, 0.0000513700000000 ] - [ -0.0016640600000000, -0.0000011700000000, -0.0000076300000000 ] - [ 0.0007444100000000, -0.0000001200000000, 0.0000012200000000 ] - [ 0.0000037900000000, -0.0004274000000000, -0.0000513700000000 ] - [ 0.0000041600000000, 0.0004275600000000, 0.0000514500000000 ] - [ -0.0012881200000000, -0.0000049500000000, 0.0002232500000000 ] - [ 0.0006881200000000, 0.0000019500000000, 0.0002278100000000 ] - [ 0.0012410200000000, -0.0014652600000000, 0.0022509300000000 ] - [ 0.0012430600000000, 0.0014562200000000, -0.0017819200000000 ] - [ -0.0002209500000000, -0.0000010900000000, 0.0002287200000000 ] - [ 0.0002137000000000, 0.0000002800000000, 0.0002271200000000 ] - [ 0.0000936900000000, -0.0001817700000000, -0.0002734200000000 ] - [ 0.0000952400000000, 0.0001820300000000, 0.0007277600000000 ] - [ -0.0086012100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021687100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000627500000000, -0.0012159200000000, 0.0001123900000000 ] - [ 0.0000627500000000, 0.0012159200000000, -0.0001123900000000 ] - [ -0.0002508900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002368500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000009600000000, -0.0001363800000000, 0.0000013100000000 ] - [ 0.0000009600000000, 0.0001363800000000, -0.0000013100000000 ] - [ 0.0012410200000000, 0.0014652600000000, -0.0022509300000000 ] - [ 0.0012430600000000, -0.0014562200000000, 0.0017819200000000 ] - [ 0.0006881200000000, -0.0000019500000000, -0.0002278100000000 ] - [ -0.0012881200000000, 0.0000049500000000, -0.0002232500000000 ] - [ 0.0000936900000000, 0.0001817700000000, 0.0002734200000000 ] - [ 0.0000952400000000, -0.0001820300000000, -0.0007277600000000 ] - [ 0.0002137000000000, -0.0000002800000000, -0.0002271200000000 ] - [ -0.0002209500000000, 0.0000010900000000, -0.0002287200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0044570500000000, -0.0016218000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008366400000000 ] - [ -0.0038599200000000, 0.0022285200000000, -0.0016218000000000 ] - [ 0.0038599200000000, 0.0022285200000000, -0.0016218000000000 ] - [ 0.0000000000000000, 0.0005234900000000, 0.0014986800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011101700000000 ] - [ 0.0004533600000000, -0.0002617500000000, 0.0014986800000000 ] - [ -0.0004533600000000, -0.0002617500000000, 0.0014986800000000 ] - [ 0.0038721000000000, 0.0022355600000000, -0.0022172300000000 ] - [ -0.0038721000000000, 0.0022355600000000, -0.0022172300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014145900000000 ] - [ 0.0000000000000000, -0.0044711200000000, -0.0022172300000000 ] - [ -0.0004504400000000, -0.0002600600000000, 0.0009261700000000 ] - [ 0.0004504400000000, -0.0002600600000000, 0.0009261700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005391800000000 ] - [ 0.0000000000000000, 0.0005201300000000, 0.0009261700000000 ] - [ -0.0016250200000000, -0.0009382000000000, 0.0016073700000000 ] - [ 0.0010671400000000, -0.0001032200000000, 0.0003274200000000 ] - [ -0.0001407400000000, -0.0000812600000000, 0.0004141000000000 ] - [ 0.0004441800000000, 0.0009757800000000, 0.0003274200000000 ] - [ 0.0004753900000000, 0.0002744700000000, -0.0009412000000000 ] - [ -0.0001692800000000, 0.0000628400000000, -0.0004027300000000 ] - [ 0.0000776100000000, 0.0000448100000000, -0.0002880400000000 ] - [ -0.0000302200000000, -0.0001780200000000, -0.0004027300000000 ] - [ 0.0004544200000000, 0.0009790600000000, 0.0001713000000000 ] - [ -0.0001292800000000, -0.0000746400000000, 0.0002597100000000 ] - [ 0.0010751100000000, -0.0000959900000000, 0.0001713000000000 ] - [ -0.0016783100000000, -0.0009689700000000, 0.0013397000000000 ] - [ -0.0000214500000000, -0.0001735900000000, -0.0005535800000000 ] - [ 0.0000835400000000, 0.0000482300000000, -0.0004370100000000 ] - [ -0.0001610600000000, 0.0000682200000000, -0.0005535800000000 ] - [ 0.0004862600000000, 0.0002807400000000, -0.0010951300000000 ] - [ -0.0006229600000000, -0.0008725600000000, 0.0003274200000000 ] - [ 0.0006229600000000, -0.0008725600000000, 0.0003274200000000 ] - [ 0.0000000000000000, 0.0001625200000000, 0.0004141000000000 ] - [ 0.0000000000000000, 0.0018764100000000, 0.0016073700000000 ] - [ 0.0001390600000000, 0.0001151800000000, -0.0004027300000000 ] - [ -0.0001390600000000, 0.0001151800000000, -0.0004027300000000 ] - [ 0.0000000000000000, -0.0000896200000000, -0.0002880400000000 ] - [ 0.0000000000000000, -0.0005489400000000, -0.0009412000000000 ] - [ -0.0010671400000000, -0.0001032200000000, 0.0003274200000000 ] - [ 0.0016250200000000, -0.0009382000000000, 0.0016073700000000 ] - [ 0.0001407400000000, -0.0000812600000000, 0.0004141000000000 ] - [ -0.0004441800000000, 0.0009757800000000, 0.0003274200000000 ] - [ 0.0001692800000000, 0.0000628400000000, -0.0004027300000000 ] - [ -0.0004753900000000, 0.0002744700000000, -0.0009412000000000 ] - [ -0.0000776100000000, 0.0000448100000000, -0.0002880400000000 ] - [ 0.0000302200000000, -0.0001780200000000, -0.0004027300000000 ] - [ 0.0000000000000000, 0.0006782300000000, 0.0024879100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007845500000000 ] - [ 0.0005873600000000, -0.0003391100000000, 0.0024879100000000 ] - [ -0.0005873600000000, -0.0003391100000000, 0.0024879100000000 ] - [ 0.0000000000000000, -0.0000799500000000, -0.0011873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009000000000000 ] - [ -0.0000692400000000, 0.0000399800000000, -0.0011873900000000 ] - [ 0.0000692400000000, 0.0000399800000000, -0.0011873900000000 ] - [ -0.0005767300000000, -0.0003329800000000, 0.0028849000000000 ] - [ 0.0005767300000000, -0.0003329800000000, 0.0028849000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011733600000000 ] - [ 0.0000000000000000, 0.0006659500000000, 0.0028849000000000 ] - [ 0.0000686200000000, 0.0000396200000000, -0.0008003200000000 ] - [ -0.0000686200000000, 0.0000396200000000, -0.0008003200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005133300000000 ] - [ 0.0000000000000000, -0.0000792300000000, -0.0008003200000000 ] - [ 0.0000000000000000, 0.0019379400000000, 0.0013397000000000 ] - [ 0.0000000000000000, 0.0001492800000000, 0.0002597100000000 ] - [ 0.0006206800000000, -0.0008830700000000, 0.0001713000000000 ] - [ -0.0006206800000000, -0.0008830700000000, 0.0001713000000000 ] - [ 0.0000000000000000, -0.0005614900000000, -0.0010951300000000 ] - [ 0.0000000000000000, -0.0000964700000000, -0.0004370100000000 ] - [ -0.0001396100000000, 0.0001053700000000, -0.0005535800000000 ] - [ 0.0001396100000000, 0.0001053700000000, -0.0005535800000000 ] - [ -0.0004544200000000, 0.0009790600000000, 0.0001713000000000 ] - [ 0.0001292800000000, -0.0000746400000000, 0.0002597100000000 ] - [ 0.0016783100000000, -0.0009689700000000, 0.0013397000000000 ] - [ -0.0010751100000000, -0.0000959900000000, 0.0001713000000000 ] - [ 0.0000214500000000, -0.0001735900000000, -0.0005535800000000 ] - [ -0.0000835400000000, 0.0000482300000000, -0.0004370100000000 ] - [ -0.0004862600000000, 0.0002807400000000, -0.0010951300000000 ] - [ 0.0001610600000000, 0.0000682200000000, -0.0005535800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044684300000000 ] - [ 0.0000000000000000, -0.0000346800000000, 0.0002417400000000 ] - [ 0.0000300400000000, 0.0000173400000000, 0.0002417400000000 ] - [ -0.0000300400000000, 0.0000173400000000, 0.0002417400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045174000000000 ] - [ 0.0000000000000000, -0.0000339300000000, 0.0002400800000000 ] - [ 0.0000293900000000, 0.0000169700000000, 0.0002400800000000 ] - [ -0.0000293900000000, 0.0000169700000000, 0.0002400800000000 ] - [ 0.0000000000000000, 0.0024317800000000, 0.0003991300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000671300000000 ] - [ 0.0021059900000000, -0.0012158900000000, 0.0003991300000000 ] - [ -0.0021059900000000, -0.0012158900000000, 0.0003991300000000 ] - [ 0.0000000000000000, -0.0004320300000000, 0.0011774800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006789200000000 ] - [ -0.0003741500000000, 0.0002160200000000, 0.0011774800000000 ] - [ 0.0003741500000000, 0.0002160200000000, 0.0011774800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0230455000000000 ] - [ 0.0000000000000000, -0.0001300300000000, -0.0011586200000000 ] - [ 0.0001126100000000, 0.0000650100000000, -0.0011586200000000 ] - [ -0.0001126100000000, 0.0000650100000000, -0.0011586200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011530000000000 ] - [ 0.0000000000000000, -0.0000016400000000, 0.0007216500000000 ] - [ 0.0000014200000000, 0.0000008200000000, 0.0007216500000000 ] - [ -0.0000014200000000, 0.0000008200000000, 0.0007216500000000 ] - [ -0.0020965500000000, -0.0012104400000000, -0.0000457500000000 ] - [ 0.0020965500000000, -0.0012104400000000, -0.0000457500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005164500000000 ] - [ 0.0000000000000000, 0.0024208800000000, -0.0000457500000000 ] - [ 0.0003761400000000, 0.0002171600000000, 0.0007239200000000 ] - [ -0.0003761400000000, 0.0002171600000000, 0.0007239200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002240400000000 ] - [ 0.0000000000000000, -0.0004343300000000, 0.0007239200000000 ]