# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48a666aa-265b-4d77-84b2-fc32f3b18b13/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 MgCl2 / R-3m (166) / materials id 23210](https://mdr.nims.go.jp/datasets/5bdac3c6-13e6-4e48-8e2f-76ab50443920) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.809280590000002, 1.044588633333332, 6.152490753333327 ] # a - [ -1.809280589999998, 1.044588633333332, 6.152490753333327 ] # b - [ 0.000000000000002, -2.089177266666668, 6.152490753333327 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Cl # 2 coordinates: [ 0.740967220000000, 0.740967210000000, 0.740967220000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.259032780000000, 0.259032780000001, 0.259032780000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.276352934289755, 0.159552441361367, 0.054178599643199 ] # a* - [ -0.276352934289756, 0.159552441361367, 0.054178599643200 ] # b* - [ 0.000000000000000, -0.319104882722733, 0.054178599643199 ] # c*unit_cell: lattice: - [ 3.618561180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.809280590000000, 3.133765900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.457472259999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074300550000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407633890000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592366110000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925699450000000 ] mass: 35.453000 reduced_to: 5supercell: lattice: - [ 14.474244720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.237122360000000, 12.535063600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.457472259999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.333333330000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.666666670000000 ] mass: 24.305000 reduced_to: 1 - symbol: Cl # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.074300550000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.250000000000000, 0.000000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.250000000000000, 0.250000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.750000000000000, 0.250000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 74 coordinates: [ 0.250000000000000, 0.500000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 77 coordinates: [ 0.000000000000000, 0.750000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.259032780000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.407633890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.592366110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.740967220000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 129 coordinates: [ 0.083333332500000, 0.166666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 130 coordinates: [ 0.333333332500000, 0.166666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 131 coordinates: [ 0.583333332500000, 0.166666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 132 coordinates: [ 0.833333332500000, 0.166666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 133 coordinates: [ 0.083333332500000, 0.416666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 134 coordinates: [ 0.333333332500000, 0.416666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 135 coordinates: [ 0.583333332500000, 0.416666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 136 coordinates: [ 0.833333332500000, 0.416666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 137 coordinates: [ 0.083333332500000, 0.666666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 138 coordinates: [ 0.333333332500000, 0.666666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 139 coordinates: [ 0.583333332500000, 0.666666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 140 coordinates: [ 0.833333332500000, 0.666666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 141 coordinates: [ 0.083333332500000, 0.916666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 142 coordinates: [ 0.333333332500000, 0.916666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 143 coordinates: [ 0.583333332500000, 0.916666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 144 coordinates: [ 0.833333332500000, 0.916666667500000, 0.925699450000000 ] mass: 35.453000 reduced_to: 65born_effective_charge:- # 1 (Mg) - [ 2.264204210000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.264204210000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.408478220000000 ]- # 2 (Cl) - [ -1.132102110000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.132102110000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.704239110000000 ]- # 3 (Cl) - [ -1.132102110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.132102110000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.704239110000000 ]dielectric_constant: - [ 2.928707180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.928707190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.561965040000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0655044200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0098793000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026496700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0097957100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015188300000000, -0.0065518200000000, 0.0030937200000000 ] - [ -0.0015371500000000, 0.0065700200000000, -0.0031057100000000 ] - [ 0.0018217700000000, 0.0009565700000000, 0.0000326100000000 ] - [ 0.0018197200000000, -0.0009536700000000, -0.0000298800000000 ] - [ -0.0001800300000000, -0.0016330300000000, 0.0007195200000000 ] - [ 0.0001663800000000, -0.0000014400000000, -0.0000006900000000 ] - [ -0.0001800300000000, 0.0016330300000000, -0.0007195200000000 ] - [ 0.0001663800000000, 0.0000014400000000, 0.0000006900000000 ] - [ -0.0015371500000000, -0.0065700200000000, 0.0031057100000000 ] - [ 0.0018217700000000, -0.0009565700000000, -0.0000326100000000 ] - [ 0.0018197200000000, 0.0009536700000000, 0.0000298800000000 ] - [ -0.0015188300000000, 0.0065518200000000, -0.0030937200000000 ] - [ -0.0004889300000000, -0.0000956400000000, 0.0007303300000000 ] - [ 0.0004884400000000, 0.0000883400000000, 0.0004943800000000 ] - [ 0.0004884700000000, -0.0000892300000000, -0.0000065500000000 ] - [ -0.0004881700000000, 0.0000940000000000, -0.0002422900000000 ] - [ -0.0006552100000000, -0.0000003900000000, 0.0002440200000000 ] - [ 0.0001620100000000, 0.0002771500000000, 0.0004451200000000 ] - [ 0.0003305500000000, -0.0000001900000000, 0.0002436700000000 ] - [ 0.0001616200000000, -0.0002776900000000, 0.0000426000000000 ] - [ -0.0000071700000000, -0.0002167600000000, 0.0003128600000000 ] - [ -0.0000068000000000, 0.0002153900000000, 0.0001748200000000 ] - [ 0.0000081500000000, 0.0001883900000000, 0.0001943000000000 ] - [ 0.0000078000000000, -0.0001887800000000, 0.0002927100000000 ] - [ -0.0000224000000000, -0.0003664600000000, 0.0005771900000000 ] - [ 0.0003672400000000, -0.0000004800000000, 0.0002440300000000 ] - [ -0.0000213200000000, 0.0003648100000000, -0.0000895000000000 ] - [ -0.0003243500000000, -0.0000008000000000, 0.0002431200000000 ] - [ -0.0003243500000000, 0.0000008000000000, -0.0002431200000000 ] - [ -0.0000224000000000, 0.0003664600000000, -0.0005771900000000 ] - [ 0.0003672400000000, 0.0000004800000000, -0.0002440300000000 ] - [ -0.0000213200000000, -0.0003648100000000, 0.0000895000000000 ] - [ 0.0000081500000000, -0.0001883900000000, -0.0001943000000000 ] - [ 0.0000078000000000, 0.0001887800000000, -0.0002927100000000 ] - [ -0.0000071700000000, 0.0002167600000000, -0.0003128600000000 ] - [ -0.0000068000000000, -0.0002153900000000, -0.0001748200000000 ] - [ 0.0001620100000000, -0.0002771500000000, -0.0004451200000000 ] - [ 0.0003305500000000, 0.0000001900000000, -0.0002436700000000 ] - [ 0.0001616200000000, 0.0002776900000000, -0.0000426000000000 ] - [ -0.0006552100000000, 0.0000003900000000, -0.0002440200000000 ] - [ -0.0004889300000000, 0.0000956400000000, -0.0007303300000000 ] - [ 0.0004884400000000, -0.0000883400000000, -0.0004943800000000 ] - [ 0.0004884700000000, 0.0000892300000000, 0.0000065500000000 ] - [ -0.0004881700000000, -0.0000940000000000, 0.0002422900000000 ] - [ 0.0116210700000000, 0.0036978900000000, 0.0102377500000000 ] - [ -0.0016360600000000, -0.0002033300000000, 0.0002171500000000 ] - [ -0.0016356300000000, 0.0002081100000000, 0.0001299700000000 ] - [ 0.0111718000000000, -0.0033944100000000, -0.0094897400000000 ] - [ 0.0013926600000000, 0.0000028200000000, 0.0001770500000000 ] - [ -0.0005068400000000, -0.0013717300000000, 0.0003174600000000 ] - [ -0.0004869700000000, 0.0000022900000000, 0.0001740700000000 ] - [ -0.0005067200000000, 0.0013757300000000, 0.0000303400000000 ] - [ -0.0002422600000000, 0.0004607300000000, 0.0001108000000000 ] - [ -0.0002421300000000, -0.0004532100000000, 0.0002379900000000 ] - [ 0.0002951600000000, -0.0003923100000000, 0.0002735100000000 ] - [ 0.0002978700000000, 0.0003953800000000, 0.0000734900000000 ] - [ -0.0013755400000000, 0.0016035800000000, -0.0005364100000000 ] - [ -0.0010338000000000, 0.0000030800000000, 0.0001743200000000 ] - [ -0.0013717800000000, -0.0015907900000000, 0.0008845600000000 ] - [ 0.0052558700000000, 0.0000489900000000, 0.0001350300000000 ] - [ 0.0004140000000000, -0.0000024600000000, -0.0001764200000000 ] - [ -0.0000720000000000, 0.0000693300000000, -0.0005728700000000 ] - [ -0.0002735700000000, -0.0000029100000000, -0.0001764700000000 ] - [ -0.0000722000000000, -0.0000749500000000, 0.0002194500000000 ] - [ 0.0001734100000000, 0.0001491100000000, 0.0001374900000000 ] - [ 0.0001735700000000, -0.0001553200000000, -0.0004910900000000 ] - [ -0.0001693000000000, -0.0000857300000000, -0.0002915400000000 ] - [ -0.0001693400000000, 0.0000796100000000, -0.0000613600000000 ] - [ -0.0000149800000000, 0.0001461100000000, -0.0001462100000000 ] - [ 0.0000581100000000, -0.0000029400000000, -0.0001763600000000 ] - [ -0.0000151200000000, -0.0001523400000000, -0.0002065200000000 ] - [ -0.0000261300000000, -0.0000032600000000, -0.0001762400000000 ] - [ 0.0001203700000000, 0.0000975800000000, -0.0002578000000000 ] - [ -0.0001153600000000, 0.0000974100000000, -0.0002680900000000 ] - [ -0.0001155800000000, -0.0001030400000000, -0.0000849200000000 ] - [ 0.0001196700000000, -0.0001034600000000, -0.0000941500000000 ] - [ 0.0002293200000000, 0.0000030300000000, 0.0001789100000000 ] - [ -0.0000341800000000, -0.0000675400000000, 0.0000306800000000 ] - [ -0.0001585100000000, 0.0000027600000000, 0.0001788100000000 ] - [ -0.0000343300000000, 0.0000731900000000, 0.0003268500000000 ] - [ 0.0000372300000000, 0.0001328000000000, 0.0002650700000000 ] - [ 0.0000372500000000, -0.0001272100000000, 0.0000925800000000 ] - [ -0.0000367600000000, -0.0000675700000000, 0.0001435200000000 ] - [ -0.0000367100000000, 0.0000730400000000, 0.0002142000000000 ] - [ 0.0000008500000000, 0.0000933100000000, 0.0001634200000000 ] - [ -0.0000862100000000, 0.0000029600000000, 0.0001788600000000 ] - [ 0.0000004100000000, -0.0000877000000000, 0.0001945500000000 ] - [ 0.0000876200000000, 0.0000027400000000, 0.0001790600000000 ] - [ 0.0001721400000000, 0.0000361100000000, 0.0001160200000000 ] - [ -0.0001719500000000, 0.0000543800000000, 0.0000770200000000 ] - [ -0.0001721400000000, -0.0000485100000000, 0.0002806300000000 ] - [ 0.0001717900000000, -0.0000301300000000, 0.0002419600000000 ] - [ 0.0001721400000000, -0.0000361100000000, -0.0001160200000000 ] - [ -0.0001719500000000, -0.0000543800000000, -0.0000770200000000 ] - [ -0.0001721400000000, 0.0000485100000000, -0.0002806300000000 ] - [ 0.0001717900000000, 0.0000301300000000, -0.0002419600000000 ] - [ 0.0000876200000000, -0.0000027400000000, -0.0001790600000000 ] - [ 0.0000008500000000, -0.0000933100000000, -0.0001634200000000 ] - [ -0.0000862100000000, -0.0000029600000000, -0.0001788600000000 ] - [ 0.0000004100000000, 0.0000877000000000, -0.0001945500000000 ] - [ -0.0000367600000000, 0.0000675700000000, -0.0001435200000000 ] - [ -0.0000367100000000, -0.0000730400000000, -0.0002142000000000 ] - [ 0.0000372300000000, -0.0001328000000000, -0.0002650700000000 ] - [ 0.0000372500000000, 0.0001272100000000, -0.0000925800000000 ] - [ -0.0000341800000000, 0.0000675400000000, -0.0000306800000000 ] - [ -0.0001585100000000, -0.0000027600000000, -0.0001788100000000 ] - [ -0.0000343300000000, -0.0000731900000000, -0.0003268500000000 ] - [ 0.0002293200000000, -0.0000030300000000, -0.0001789100000000 ] - [ 0.0004140000000000, 0.0000024600000000, 0.0001764200000000 ] - [ -0.0000720000000000, -0.0000693300000000, 0.0005728700000000 ] - [ -0.0002735700000000, 0.0000029100000000, 0.0001764700000000 ] - [ -0.0000722000000000, 0.0000749500000000, -0.0002194500000000 ] - [ 0.0001196700000000, 0.0001034600000000, 0.0000941500000000 ] - [ 0.0001203700000000, -0.0000975800000000, 0.0002578000000000 ] - [ -0.0001153600000000, -0.0000974100000000, 0.0002680900000000 ] - [ -0.0001155800000000, 0.0001030400000000, 0.0000849200000000 ] - [ -0.0000151200000000, 0.0001523400000000, 0.0002065200000000 ] - [ -0.0000261300000000, 0.0000032600000000, 0.0001762400000000 ] - [ -0.0000149800000000, -0.0001461100000000, 0.0001462100000000 ] - [ 0.0000581100000000, 0.0000029400000000, 0.0001763600000000 ] - [ 0.0001735700000000, 0.0001553200000000, 0.0004910900000000 ] - [ -0.0001693000000000, 0.0000857300000000, 0.0002915400000000 ] - [ -0.0001693400000000, -0.0000796100000000, 0.0000613600000000 ] - [ 0.0001734100000000, -0.0001491100000000, -0.0001374900000000 ] - [ 0.0052558700000000, -0.0000489900000000, -0.0001350300000000 ] - [ -0.0013755400000000, -0.0016035800000000, 0.0005364100000000 ] - [ -0.0010338000000000, -0.0000030800000000, -0.0001743200000000 ] - [ -0.0013717800000000, 0.0015907900000000, -0.0008845600000000 ] - [ 0.0002951600000000, 0.0003923100000000, -0.0002735100000000 ] - [ 0.0002978700000000, -0.0003953800000000, -0.0000734900000000 ] - [ -0.0002422600000000, -0.0004607300000000, -0.0001108000000000 ] - [ -0.0002421300000000, 0.0004532100000000, -0.0002379900000000 ] - [ -0.0005068400000000, 0.0013717300000000, -0.0003174600000000 ] - [ -0.0004869700000000, -0.0000022900000000, -0.0001740700000000 ] - [ -0.0005067200000000, -0.0013757300000000, -0.0000303400000000 ] - [ 0.0013926600000000, -0.0000028200000000, -0.0001770500000000 ] - [ 0.0116210700000000, -0.0036978900000000, -0.0102377500000000 ] - [ -0.0016360600000000, 0.0002033300000000, -0.0002171500000000 ] - [ -0.0016356300000000, -0.0002081100000000, -0.0001299700000000 ] - [ 0.0111718000000000, 0.0033944100000000, 0.0094897400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0492469000000000 ] - [ -0.0000064200000000, -0.0035798800000000, -0.0062255900000000 ] - [ 0.0000000000000000, -0.0008315300000000, -0.0013198900000000 ] - [ 0.0000064200000000, -0.0035798800000000, -0.0062255900000000 ] - [ 0.0031034800000000, 0.0017843800000000, -0.0062255900000000 ] - [ -0.0031034800000000, 0.0017843800000000, -0.0062255900000000 ] - [ 0.0000311700000000, 0.0000180000000000, -0.0010297100000000 ] - [ -0.0000311700000000, 0.0000180000000000, -0.0010297100000000 ] - [ 0.0007201300000000, 0.0004157700000000, -0.0013198900000000 ] - [ 0.0000000000000000, -0.0000360100000000, -0.0010305700000000 ] - [ -0.0007201300000000, 0.0004157700000000, -0.0013198900000000 ] - [ 0.0000000000000000, -0.0000360000000000, -0.0010297100000000 ] - [ 0.0030970600000000, 0.0017955000000000, -0.0062255900000000 ] - [ -0.0000311900000000, 0.0000180100000000, -0.0010305700000000 ] - [ 0.0000311900000000, 0.0000180100000000, -0.0010305700000000 ] - [ -0.0030970600000000, 0.0017955000000000, -0.0062255900000000 ] - [ 0.0004885100000000, 0.0002820400000000, 0.0010940100000000 ] - [ 0.0002506900000000, 0.0000878700000000, 0.0006026100000000 ] - [ -0.0002506900000000, 0.0000878700000000, 0.0006026100000000 ] - [ -0.0004885100000000, 0.0002820400000000, 0.0010940100000000 ] - [ 0.0000000000000000, 0.0003853100000000, 0.0006317900000000 ] - [ 0.0002014400000000, 0.0001731700000000, 0.0006026100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005361000000000 ] - [ -0.0002014400000000, 0.0001731700000000, 0.0006026100000000 ] - [ 0.0000689300000000, 0.0000398000000000, 0.0004049100000000 ] - [ -0.0000689300000000, 0.0000398000000000, 0.0004049100000000 ] - [ -0.0000492500000000, -0.0002610300000000, 0.0006026100000000 ] - [ 0.0000492500000000, -0.0002610300000000, 0.0006026100000000 ] - [ 0.0003336900000000, -0.0001926500000000, 0.0006317900000000 ] - [ 0.0000000000000000, -0.0000795900000000, 0.0004049100000000 ] - [ -0.0003336900000000, -0.0001926500000000, 0.0006317900000000 ] - [ 0.0000000000000000, -0.0005640800000000, 0.0010940100000000 ] - [ 0.0000000000000000, -0.0005589900000000, 0.0006049700000000 ] - [ -0.0003327300000000, -0.0001921000000000, 0.0001447600000000 ] - [ 0.0000000000000000, -0.0000796500000000, -0.0000822900000000 ] - [ 0.0003327300000000, -0.0001921000000000, 0.0001447600000000 ] - [ 0.0000491200000000, -0.0002603600000000, 0.0001156200000000 ] - [ -0.0000491200000000, -0.0002603600000000, 0.0001156200000000 ] - [ -0.0000689800000000, 0.0000398200000000, -0.0000822900000000 ] - [ 0.0000689800000000, 0.0000398200000000, -0.0000822900000000 ] - [ -0.0002009200000000, 0.0001727200000000, 0.0001156200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000492900000000 ] - [ 0.0002009200000000, 0.0001727200000000, 0.0001156200000000 ] - [ 0.0000000000000000, 0.0003842100000000, 0.0001447600000000 ] - [ -0.0004841000000000, 0.0002794900000000, 0.0006049700000000 ] - [ -0.0002500400000000, 0.0000876400000000, 0.0001156200000000 ] - [ 0.0002500400000000, 0.0000876400000000, 0.0001156200000000 ] - [ 0.0004841000000000, 0.0002794900000000, 0.0006049700000000 ] - [ 0.0069431800000000, 0.0040086500000000, 0.0130096900000000 ] - [ -0.0007114000000000, 0.0000956000000000, 0.0007915800000000 ] - [ 0.0007114000000000, 0.0000956000000000, 0.0007915800000000 ] - [ -0.0069431800000000, 0.0040086500000000, 0.0130096900000000 ] - [ 0.0000000000000000, -0.0002436100000000, 0.0018310500000000 ] - [ -0.0002729100000000, -0.0006638900000000, 0.0007915800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004469200000000 ] - [ 0.0002729100000000, -0.0006638900000000, 0.0007915800000000 ] - [ -0.0000550200000000, -0.0000317600000000, 0.0005612700000000 ] - [ 0.0000550200000000, -0.0000317600000000, 0.0005612700000000 ] - [ 0.0004384900000000, 0.0005682900000000, 0.0007915800000000 ] - [ -0.0004384900000000, 0.0005682900000000, 0.0007915800000000 ] - [ -0.0002109800000000, 0.0001218100000000, 0.0018310500000000 ] - [ 0.0000000000000000, 0.0000635300000000, 0.0005612700000000 ] - [ 0.0002109800000000, 0.0001218100000000, 0.0018310500000000 ] - [ 0.0000000000000000, -0.0080172900000000, 0.0130096900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009559300000000 ] - [ -0.0002343100000000, 0.0000314600000000, -0.0004673900000000 ] - [ 0.0000000000000000, 0.0000299200000000, -0.0002688700000000 ] - [ 0.0002343100000000, 0.0000314600000000, -0.0004673900000000 ] - [ 0.0000899100000000, -0.0002186500000000, -0.0004673900000000 ] - [ -0.0000899100000000, -0.0002186500000000, -0.0004673900000000 ] - [ -0.0000696600000000, -0.0000402200000000, -0.0002983300000000 ] - [ 0.0000696600000000, -0.0000402200000000, -0.0002983300000000 ] - [ -0.0000259100000000, -0.0000149600000000, -0.0002688700000000 ] - [ 0.0000000000000000, -0.0000999900000000, -0.0002327800000000 ] - [ 0.0000259100000000, -0.0000149600000000, -0.0002688700000000 ] - [ 0.0000000000000000, 0.0000804400000000, -0.0002983300000000 ] - [ -0.0001444000000000, 0.0001871900000000, -0.0004673900000000 ] - [ -0.0000866000000000, 0.0000500000000000, -0.0002327800000000 ] - [ 0.0000866000000000, 0.0000500000000000, -0.0002327800000000 ] - [ 0.0001444000000000, 0.0001871900000000, -0.0004673900000000 ] - [ 0.0000000000000000, -0.0001847500000000, -0.0001874900000000 ] - [ -0.0000875000000000, -0.0000505200000000, -0.0000369700000000 ] - [ 0.0000000000000000, 0.0000029000000000, 0.0000450700000000 ] - [ 0.0000875000000000, -0.0000505200000000, -0.0000369700000000 ] - [ -0.0000008000000000, -0.0001117900000000, 0.0000084000000000 ] - [ 0.0000008000000000, -0.0001117900000000, 0.0000084000000000 ] - [ 0.0000025200000000, -0.0000014500000000, 0.0000450700000000 ] - [ -0.0000025200000000, -0.0000014500000000, 0.0000450700000000 ] - [ -0.0000972100000000, 0.0000552000000000, 0.0000084000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000801600000000 ] - [ 0.0000972100000000, 0.0000552000000000, 0.0000084000000000 ] - [ 0.0000000000000000, 0.0001010400000000, -0.0000369700000000 ] - [ -0.0001600000000000, 0.0000923700000000, -0.0001874900000000 ] - [ -0.0000964100000000, 0.0000565800000000, 0.0000084000000000 ] - [ 0.0000964100000000, 0.0000565800000000, 0.0000084000000000 ] - [ 0.0001600000000000, 0.0000923700000000, -0.0001874900000000 ] - [ 0.0001586700000000, 0.0000916100000000, -0.0005531400000000 ] - [ 0.0000962600000000, 0.0000566400000000, -0.0003584300000000 ] - [ -0.0000962600000000, 0.0000566400000000, -0.0003584300000000 ] - [ -0.0001586700000000, 0.0000916100000000, -0.0005531400000000 ] - [ 0.0000000000000000, 0.0001006300000000, -0.0004037700000000 ] - [ 0.0000971800000000, 0.0000550400000000, -0.0003584300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002866500000000 ] - [ -0.0000971800000000, 0.0000550400000000, -0.0003584300000000 ] - [ -0.0000026100000000, -0.0000015000000000, -0.0003218100000000 ] - [ 0.0000026100000000, -0.0000015000000000, -0.0003218100000000 ] - [ 0.0000009200000000, -0.0001116800000000, -0.0003584300000000 ] - [ -0.0000009200000000, -0.0001116800000000, -0.0003584300000000 ] - [ 0.0000871500000000, -0.0000503200000000, -0.0004037700000000 ] - [ 0.0000000000000000, 0.0000030100000000, -0.0003218100000000 ] - [ -0.0000871500000000, -0.0000503200000000, -0.0004037700000000 ] - [ 0.0000000000000000, -0.0001832100000000, -0.0005531400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005898700000000 ] - [ 0.0002331400000000, 0.0000316300000000, -0.0001057800000000 ] - [ 0.0000000000000000, 0.0000298900000000, 0.0000925400000000 ] - [ -0.0002331400000000, 0.0000316300000000, -0.0001057800000000 ] - [ -0.0001439600000000, 0.0001860900000000, -0.0001057800000000 ] - [ 0.0001439600000000, 0.0001860900000000, -0.0001057800000000 ] - [ 0.0000864400000000, 0.0000499100000000, 0.0001286700000000 ] - [ -0.0000864400000000, 0.0000499100000000, 0.0001286700000000 ] - [ -0.0000258800000000, -0.0000149400000000, 0.0000925400000000 ] - [ 0.0000000000000000, 0.0000802800000000, 0.0000630400000000 ] - [ 0.0000258800000000, -0.0000149400000000, 0.0000925400000000 ] - [ 0.0000000000000000, -0.0000998100000000, 0.0001286700000000 ] - [ 0.0000891800000000, -0.0002177200000000, -0.0001057800000000 ] - [ 0.0000695300000000, -0.0000401400000000, 0.0000630400000000 ] - [ -0.0000695300000000, -0.0000401400000000, 0.0000630400000000 ] - [ -0.0000891800000000, -0.0002177200000000, -0.0001057800000000 ] - [ 0.0000000000000000, -0.0076767100000000, 0.0125092100000000 ] - [ 0.0002094600000000, 0.0001209300000000, 0.0014752500000000 ] - [ 0.0000000000000000, 0.0000637800000000, 0.0002036100000000 ] - [ -0.0002094600000000, 0.0001209300000000, 0.0014752500000000 ] - [ -0.0004386700000000, 0.0005683800000000, 0.0004347400000000 ] - [ 0.0004386700000000, 0.0005683800000000, 0.0004347400000000 ] - [ 0.0000552400000000, -0.0000318900000000, 0.0002036100000000 ] - [ -0.0000552400000000, -0.0000318900000000, 0.0002036100000000 ] - [ 0.0002729000000000, -0.0006640900000000, 0.0004347400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000895600000000 ] - [ -0.0002729000000000, -0.0006640900000000, 0.0004347400000000 ] - [ 0.0000000000000000, -0.0002418600000000, 0.0014752500000000 ] - [ -0.0066482200000000, 0.0038383500000000, 0.0125092100000000 ] - [ 0.0007115700000000, 0.0000957100000000, 0.0004347400000000 ] - [ -0.0007115700000000, 0.0000957100000000, 0.0004347400000000 ] - [ 0.0066482200000000, 0.0038383500000000, 0.0125092100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0111761400000000, 0.0033836200000000, 0.0065875100000000 ] - [ 0.0116211700000000, -0.0037082800000000, -0.0070069900000000 ] - [ -0.0016406000000000, 0.0007258100000000, 0.0007163100000000 ] - [ -0.0016372000000000, -0.0007187300000000, -0.0007066200000000 ] - [ -0.0013785100000000, 0.0015941100000000, -0.0002079800000000 ] - [ 0.0052587100000000, -0.0000211000000000, 0.0000135000000000 ] - [ -0.0013694400000000, -0.0016024400000000, 0.0002132100000000 ] - [ -0.0010374200000000, -0.0000019200000000, 0.0000008700000000 ] - [ -0.0002439500000000, 0.0004578700000000, -0.0000549200000000 ] - [ 0.0002964200000000, 0.0009137600000000, -0.0004392100000000 ] - [ 0.0002975400000000, -0.0009092400000000, 0.0004388700000000 ] - [ -0.0002427800000000, -0.0004591000000000, 0.0000564300000000 ] - [ 0.0013942600000000, -0.0000034600000000, 0.0000043600000000 ] - [ -0.0005065100000000, 0.0008606300000000, 0.0002731800000000 ] - [ -0.0004888900000000, 0.0000013500000000, 0.0000006000000000 ] - [ -0.0005076600000000, -0.0008586800000000, -0.0002715600000000 ] - [ 0.0004160600000000, -0.0000016800000000, 0.0002438600000000 ] - [ -0.0000714800000000, -0.0000112400000000, 0.0000084300000000 ] - [ -0.0002740600000000, -0.0000008000000000, 0.0002431700000000 ] - [ -0.0000717500000000, 0.0000092000000000, 0.0004780800000000 ] - [ 0.0001741400000000, 0.0000695700000000, 0.0003341400000000 ] - [ 0.0001759100000000, -0.0000703300000000, 0.0001541000000000 ] - [ -0.0001693800000000, -0.0000836100000000, 0.0001734800000000 ] - [ -0.0001697200000000, 0.0000823100000000, 0.0003135400000000 ] - [ -0.0000150000000000, 0.0001493100000000, 0.0002176900000000 ] - [ 0.0000591800000000, -0.0000001400000000, 0.0002437400000000 ] - [ -0.0000145200000000, -0.0001501100000000, 0.0002698000000000 ] - [ -0.0000259000000000, -0.0000004300000000, 0.0002436000000000 ] - [ 0.0001212000000000, 0.0001835400000000, 0.0000987400000000 ] - [ -0.0001153000000000, 0.0001006900000000, 0.0001564700000000 ] - [ -0.0001152900000000, -0.0001007100000000, 0.0003306100000000 ] - [ 0.0001211400000000, -0.0001839100000000, 0.0003883800000000 ] - [ 0.0001706800000000, 0.0000339100000000, -0.0004040900000000 ] - [ 0.0001710600000000, -0.0000325700000000, -0.0000843100000000 ] - [ -0.0001733200000000, 0.0000095000000000, -0.0001470000000000 ] - [ -0.0001737200000000, -0.0000086100000000, -0.0003406500000000 ] - [ -0.0000007600000000, 0.0001518600000000, -0.0003416000000000 ] - [ 0.0000862200000000, 0.0000007000000000, -0.0002440200000000 ] - [ -0.0000007400000000, -0.0001507900000000, -0.0001463200000000 ] - [ -0.0000873500000000, 0.0000002800000000, -0.0002438600000000 ] - [ 0.0000364200000000, 0.0000697700000000, -0.0002448300000000 ] - [ -0.0000383800000000, 0.0000710400000000, -0.0002462300000000 ] - [ -0.0000384600000000, -0.0000698100000000, -0.0002414300000000 ] - [ 0.0000357700000000, -0.0000690800000000, -0.0002432600000000 ] - [ 0.0002284100000000, 0.0000006100000000, -0.0002444800000000 ] - [ -0.0000352800000000, 0.0000708800000000, -0.0001560000000000 ] - [ -0.0001603700000000, 0.0000006100000000, -0.0002437700000000 ] - [ -0.0000361300000000, -0.0000699000000000, -0.0003319600000000 ] - [ -0.0429442300000000, 0.0003201800000000, 0.0006094400000000 ] - [ 0.0057248500000000, 0.0001333900000000, -0.0004875600000000 ] - [ 0.0011020500000000, 0.0000030600000000, 0.0001782900000000 ] - [ 0.0056126000000000, -0.0001262100000000, 0.0008353600000000 ] - [ 0.0006666400000000, -0.0027494400000000, 0.0004713700000000 ] - [ 0.0006606400000000, 0.0027703300000000, -0.0001142100000000 ] - [ 0.0003750100000000, 0.0002941900000000, 0.0001503500000000 ] - [ 0.0003760600000000, -0.0002860200000000, 0.0002073400000000 ] - [ 0.0001741000000000, -0.0005335100000000, 0.0001400500000000 ] - [ -0.0001266900000000, 0.0000021600000000, 0.0001789100000000 ] - [ 0.0001737800000000, 0.0005387400000000, 0.0002178600000000 ] - [ -0.0001268400000000, 0.0000028900000000, 0.0001788600000000 ] - [ 0.0006638500000000, -0.0030246400000000, -0.0001905400000000 ] - [ 0.0003757900000000, -0.0002887000000000, 0.0001430600000000 ] - [ 0.0003757000000000, 0.0002915000000000, 0.0002144600000000 ] - [ 0.0006633200000000, 0.0030138400000000, 0.0005463400000000 ] - [ -0.0000209400000000, 0.0000852800000000, -0.0005098300000000 ] - [ -0.0000204200000000, -0.0000915400000000, 0.0001506200000000 ] - [ 0.0001136600000000, -0.0000268200000000, -0.0000864000000000 ] - [ 0.0001138200000000, 0.0000207700000000, -0.0002757200000000 ] - [ 0.0000207900000000, -0.0000623300000000, -0.0003153500000000 ] - [ -0.0001738100000000, -0.0000032100000000, -0.0001826700000000 ] - [ 0.0000198500000000, 0.0000568400000000, -0.0000473500000000 ] - [ 0.0001142900000000, -0.0000027500000000, -0.0001812000000000 ] - [ 0.0000286500000000, -0.0000525100000000, -0.0001959800000000 ] - [ -0.0000199700000000, -0.0000566800000000, -0.0002184500000000 ] - [ -0.0000204800000000, 0.0000505100000000, -0.0001447100000000 ] - [ 0.0000283500000000, 0.0000465700000000, -0.0001668900000000 ] - [ -0.0000828900000000, -0.0000030300000000, -0.0001812800000000 ] - [ 0.0000210400000000, -0.0000806100000000, -0.0001235700000000 ] - [ 0.0000604900000000, -0.0000034600000000, -0.0001815000000000 ] - [ 0.0000208400000000, 0.0000741900000000, -0.0002391800000000 ] - [ -0.0000746700000000, -0.0000373500000000, 0.0001300900000000 ] - [ -0.0000755500000000, 0.0000435200000000, 0.0002381500000000 ] - [ 0.0000641600000000, 0.0000160600000000, 0.0002283400000000 ] - [ 0.0000646300000000, -0.0000101200000000, 0.0001399800000000 ] - [ 0.0000001400000000, -0.0000553400000000, 0.0001444900000000 ] - [ -0.0000442500000000, 0.0000024900000000, 0.0001837400000000 ] - [ -0.0000003200000000, 0.0000611000000000, 0.0002234800000000 ] - [ 0.0000284200000000, 0.0000030500000000, 0.0001841800000000 ] - [ -0.0000296400000000, -0.0000304100000000, 0.0001889700000000 ] - [ 0.0000212700000000, -0.0000387000000000, 0.0001877200000000 ] - [ 0.0000212100000000, 0.0000438600000000, 0.0001805100000000 ] - [ -0.0000296700000000, 0.0000361100000000, 0.0001794700000000 ] - [ -0.0001451000000000, 0.0000030100000000, 0.0001844700000000 ] - [ 0.0000249400000000, -0.0000373300000000, 0.0002557000000000 ] - [ 0.0000926500000000, 0.0000026100000000, 0.0001841400000000 ] - [ 0.0000252400000000, 0.0000428800000000, 0.0001127300000000 ] - [ -0.0000771200000000, -0.0000029300000000, -0.0001838100000000 ] - [ 0.0000101100000000, -0.0000216100000000, -0.0002303400000000 ] - [ 0.0000721400000000, -0.0000029300000000, -0.0001838200000000 ] - [ 0.0000112200000000, 0.0000156600000000, -0.0001372000000000 ] - [ -0.0000531900000000, -0.0000217300000000, -0.0001650700000000 ] - [ -0.0000537100000000, 0.0000154200000000, -0.0002026100000000 ] - [ 0.0000631200000000, 0.0000244800000000, -0.0002149300000000 ] - [ 0.0000634300000000, -0.0000299600000000, -0.0001526000000000 ] - [ 0.0000060700000000, -0.0000409200000000, -0.0001862800000000 ] - [ -0.0000111900000000, -0.0000029300000000, -0.0001838200000000 ] - [ 0.0000061400000000, 0.0000353000000000, -0.0001811700000000 ] - [ 0.0000160600000000, -0.0000026300000000, -0.0001835600000000 ] - [ -0.0000215800000000, -0.0000397000000000, -0.0002115300000000 ] - [ 0.0000297400000000, -0.0000266500000000, -0.0001997600000000 ] - [ 0.0000300300000000, 0.0000209300000000, -0.0001678900000000 ] - [ -0.0000211600000000, 0.0000345500000000, -0.0001558200000000 ] - [ -0.0000743900000000, 0.0000432100000000, 0.0002744100000000 ] - [ -0.0000749600000000, -0.0000374500000000, 0.0000885500000000 ] - [ 0.0000633500000000, -0.0000180900000000, 0.0001275100000000 ] - [ 0.0000637900000000, 0.0000236900000000, 0.0002348900000000 ] - [ 0.0000252600000000, -0.0000368500000000, 0.0003258600000000 ] - [ -0.0001444000000000, 0.0000027500000000, 0.0001814000000000 ] - [ 0.0000246100000000, 0.0000427800000000, 0.0000368500000000 ] - [ 0.0000917800000000, 0.0000031300000000, 0.0001811800000000 ] - [ 0.0000210600000000, -0.0000377400000000, 0.0001932800000000 ] - [ -0.0000296300000000, -0.0000377600000000, 0.0002006100000000 ] - [ -0.0000297000000000, 0.0000437400000000, 0.0001621200000000 ] - [ 0.0000209000000000, 0.0000440100000000, 0.0001697000000000 ] - [ -0.0000438400000000, 0.0000031900000000, 0.0001815600000000 ] - [ -0.0000005400000000, -0.0000470900000000, 0.0001469000000000 ] - [ 0.0000278300000000, 0.0000027900000000, 0.0001813300000000 ] - [ -0.0000000900000000, 0.0000529100000000, 0.0002158100000000 ] - [ 0.0024840300000000, -0.0028421000000000, 0.0050477800000000 ] - [ 0.0024749600000000, 0.0028530600000000, -0.0054446800000000 ] - [ 0.0006893700000000, 0.0001573900000000, -0.0003839300000000 ] - [ 0.0006902800000000, -0.0001610300000000, 0.0000220400000000 ] - [ 0.0002046200000000, -0.0004429500000000, -0.0001361900000000 ] - [ -0.0005894900000000, -0.0000046300000000, -0.0001787600000000 ] - [ 0.0002028400000000, 0.0004366200000000, -0.0002222700000000 ] - [ 0.0002529100000000, -0.0000024200000000, -0.0001796100000000 ] - [ -0.0000725200000000, -0.0002831300000000, -0.0003398100000000 ] - [ 0.0000650500000000, -0.0001982100000000, -0.0002025900000000 ] - [ 0.0000650200000000, 0.0001911100000000, -0.0001566700000000 ] - [ -0.0000715100000000, 0.0002781900000000, -0.0000202000000000 ] - [ -0.0024526400000000, 0.0000146400000000, -0.0001640600000000 ] - [ 0.0003738200000000, -0.0005604700000000, -0.0005007600000000 ] - [ 0.0004021700000000, -0.0000036200000000, -0.0001798900000000 ] - [ 0.0003760700000000, 0.0005533100000000, 0.0001401700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0096885500000000, 0.0055936900000000, 0.0127030300000000 ] - [ -0.0096885500000000, 0.0055936900000000, 0.0127030300000000 ] - [ -0.0000423300000000, 0.0001407200000000, 0.0006126400000000 ] - [ 0.0000423300000000, 0.0001407200000000, 0.0006126400000000 ] - [ -0.0007138500000000, 0.0004121400000000, 0.0016526300000000 ] - [ 0.0000000000000000, -0.0111873800000000, 0.0127030300000000 ] - [ 0.0007138500000000, 0.0004121400000000, 0.0016526300000000 ] - [ 0.0000000000000000, 0.0000741400000000, 0.0003818900000000 ] - [ -0.0000642000000000, -0.0000370700000000, 0.0003818900000000 ] - [ -0.0001007000000000, -0.0001070200000000, 0.0006126400000000 ] - [ 0.0001007000000000, -0.0001070200000000, 0.0006126400000000 ] - [ 0.0000642000000000, -0.0000370700000000, 0.0003818900000000 ] - [ 0.0000000000000000, -0.0008242900000000, 0.0016526300000000 ] - [ -0.0001430300000000, -0.0000337000000000, 0.0006126400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002680000000000 ] - [ 0.0001430300000000, -0.0000337000000000, 0.0006126400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005382600000000 ] - [ -0.0004015600000000, -0.0001357300000000, -0.0000441400000000 ] - [ 0.0000000000000000, -0.0000353300000000, 0.0001558900000000 ] - [ 0.0004015600000000, -0.0001357300000000, -0.0000441400000000 ] - [ 0.0003183200000000, -0.0002798900000000, -0.0000441400000000 ] - [ -0.0003183200000000, -0.0002798900000000, -0.0000441400000000 ] - [ -0.0001170200000000, -0.0000675600000000, 0.0001257100000000 ] - [ 0.0001170200000000, -0.0000675600000000, 0.0001257100000000 ] - [ 0.0000306000000000, 0.0000176700000000, 0.0001558900000000 ] - [ 0.0000000000000000, -0.0001078000000000, 0.0001926000000000 ] - [ -0.0000306000000000, 0.0000176700000000, 0.0001558900000000 ] - [ 0.0000000000000000, 0.0001351200000000, 0.0001257100000000 ] - [ -0.0000832300000000, 0.0004156200000000, -0.0000441400000000 ] - [ -0.0000933500000000, 0.0000539000000000, 0.0001926000000000 ] - [ 0.0000933500000000, 0.0000539000000000, 0.0001926000000000 ] - [ 0.0000832300000000, 0.0004156200000000, -0.0000441400000000 ] - [ -0.0000636800000000, 0.0000367700000000, -0.0006163300000000 ] - [ 0.0000636800000000, 0.0000367700000000, -0.0006163300000000 ] - [ 0.0001025400000000, -0.0000409400000000, -0.0004198400000000 ] - [ -0.0001025400000000, -0.0000409400000000, -0.0004198400000000 ] - [ -0.0000158200000000, 0.0001092700000000, -0.0004198400000000 ] - [ 0.0000000000000000, 0.0001725700000000, -0.0004657600000000 ] - [ 0.0000158200000000, 0.0001092700000000, -0.0004198400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003475000000000 ] - [ 0.0000867200000000, -0.0000683300000000, -0.0004198400000000 ] - [ 0.0000358700000000, 0.0000207100000000, -0.0003832000000000 ] - [ -0.0000358700000000, 0.0000207100000000, -0.0003832000000000 ] - [ -0.0000867200000000, -0.0000683300000000, -0.0004198400000000 ] - [ 0.0000000000000000, -0.0000735300000000, -0.0006163300000000 ] - [ 0.0001494500000000, -0.0000862900000000, -0.0004657600000000 ] - [ 0.0000000000000000, -0.0000414200000000, -0.0003832000000000 ] - [ -0.0001494500000000, -0.0000862900000000, -0.0004657600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0513310100000000 ] - [ 0.0006503100000000, 0.0000429400000000, -0.0008036100000000 ] - [ 0.0000000000000000, 0.0000449300000000, 0.0000033000000000 ] - [ -0.0006503100000000, 0.0000429400000000, -0.0008036100000000 ] - [ -0.0003623400000000, 0.0005417100000000, -0.0008036100000000 ] - [ 0.0003623400000000, 0.0005417100000000, -0.0008036100000000 ] - [ 0.0000350100000000, 0.0000202200000000, 0.0000192200000000 ] - [ -0.0000350100000000, 0.0000202200000000, 0.0000192200000000 ] - [ -0.0000389100000000, -0.0000224700000000, 0.0000033000000000 ] - [ 0.0000000000000000, 0.0000320900000000, 0.0000193000000000 ] - [ 0.0000389100000000, -0.0000224700000000, 0.0000033000000000 ] - [ 0.0000000000000000, -0.0000404300000000, 0.0000192200000000 ] - [ 0.0002879700000000, -0.0005846500000000, -0.0008036100000000 ] - [ 0.0000277900000000, -0.0000160500000000, 0.0000193000000000 ] - [ -0.0000277900000000, -0.0000160500000000, 0.0000193000000000 ] - [ -0.0002879700000000, -0.0005846500000000, -0.0008036100000000 ] - [ -0.0003344400000000, -0.0001930900000000, 0.0004374200000000 ] - [ 0.0003344400000000, -0.0001930900000000, 0.0004374200000000 ] - [ 0.0000955700000000, -0.0000123200000000, -0.0001530000000000 ] - [ -0.0000955700000000, -0.0000123200000000, -0.0001530000000000 ] - [ -0.0001350000000000, 0.0000779400000000, -0.0001029700000000 ] - [ 0.0000000000000000, 0.0003861700000000, 0.0004374200000000 ] - [ 0.0001350000000000, 0.0000779400000000, -0.0001029700000000 ] - [ 0.0000000000000000, 0.0000167500000000, -0.0001695900000000 ] - [ -0.0000145100000000, -0.0000083800000000, -0.0001695900000000 ] - [ -0.0000371100000000, 0.0000889300000000, -0.0001530000000000 ] - [ 0.0000371100000000, 0.0000889300000000, -0.0001530000000000 ] - [ 0.0000145100000000, -0.0000083800000000, -0.0001695900000000 ] - [ 0.0000000000000000, -0.0001558800000000, -0.0001029700000000 ] - [ 0.0000584500000000, -0.0000766000000000, -0.0001530000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001727800000000 ] - [ -0.0000584500000000, -0.0000766000000000, -0.0001530000000000 ] - [ -0.0000939000000000, 0.0000542100000000, 0.0003852300000000 ] - [ 0.0000939000000000, 0.0000542100000000, 0.0003852300000000 ] - [ 0.0000543900000000, 0.0000086800000000, 0.0002525000000000 ] - [ -0.0000543900000000, 0.0000086800000000, 0.0002525000000000 ] - [ -0.0000347100000000, 0.0000427600000000, 0.0002525000000000 ] - [ 0.0000000000000000, 0.0001690300000000, 0.0003457800000000 ] - [ 0.0000347100000000, 0.0000427600000000, 0.0002525000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002298500000000 ] - [ 0.0000196800000000, -0.0000514400000000, 0.0002525000000000 ] - [ 0.0000121700000000, 0.0000070200000000, 0.0002374600000000 ] - [ -0.0000121700000000, 0.0000070200000000, 0.0002374600000000 ] - [ -0.0000196800000000, -0.0000514400000000, 0.0002525000000000 ] - [ 0.0000000000000000, -0.0001084300000000, 0.0003852300000000 ] - [ 0.0001463800000000, -0.0000845100000000, 0.0003457800000000 ] - [ 0.0000000000000000, -0.0000140500000000, 0.0002374600000000 ] - [ -0.0001463800000000, -0.0000845100000000, 0.0003457800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000175800000000 ] - [ -0.0000468800000000, 0.0000050500000000, -0.0000563500000000 ] - [ 0.0000000000000000, 0.0000028500000000, -0.0001116100000000 ] - [ 0.0000468800000000, 0.0000050500000000, -0.0000563500000000 ] - [ 0.0000190600000000, -0.0000431200000000, -0.0000563500000000 ] - [ -0.0000190600000000, -0.0000431200000000, -0.0000563500000000 ] - [ -0.0000312400000000, -0.0000180400000000, -0.0000928600000000 ] - [ 0.0000312400000000, -0.0000180400000000, -0.0000928600000000 ] - [ -0.0000024700000000, -0.0000014200000000, -0.0001116100000000 ] - [ 0.0000000000000000, -0.0000184900000000, -0.0001125800000000 ] - [ 0.0000024700000000, -0.0000014200000000, -0.0001116100000000 ] - [ 0.0000000000000000, 0.0000360700000000, -0.0000928600000000 ] - [ -0.0000278200000000, 0.0000380700000000, -0.0000563500000000 ] - [ -0.0000160100000000, 0.0000092400000000, -0.0001125800000000 ] - [ 0.0000160100000000, 0.0000092400000000, -0.0001125800000000 ] - [ 0.0000278200000000, 0.0000380700000000, -0.0000563500000000 ] - [ 0.0000541000000000, 0.0000312300000000, 0.0003833900000000 ] - [ -0.0000541000000000, 0.0000312300000000, 0.0003833900000000 ] - [ -0.0000442600000000, 0.0000201100000000, 0.0002506000000000 ] - [ 0.0000442600000000, 0.0000201100000000, 0.0002506000000000 ] - [ 0.0000715300000000, -0.0000413000000000, 0.0003434700000000 ] - [ 0.0000000000000000, -0.0000624600000000, 0.0003833900000000 ] - [ -0.0000715300000000, -0.0000413000000000, 0.0003434700000000 ] - [ 0.0000000000000000, -0.0000040900000000, 0.0002357300000000 ] - [ 0.0000035400000000, 0.0000020400000000, 0.0002357300000000 ] - [ 0.0000047100000000, -0.0000483800000000, 0.0002506000000000 ] - [ -0.0000047100000000, -0.0000483800000000, 0.0002506000000000 ] - [ -0.0000035400000000, 0.0000020400000000, 0.0002357300000000 ] - [ 0.0000000000000000, 0.0000825900000000, 0.0003434700000000 ] - [ -0.0000395400000000, 0.0000282700000000, 0.0002506000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002275200000000 ] - [ 0.0000395400000000, 0.0000282700000000, 0.0002506000000000 ] - [ 0.0052126000000000, -0.0030095000000000, 0.0042545300000000 ] - [ -0.0052126000000000, -0.0030095000000000, 0.0042545300000000 ] - [ -0.0002032800000000, 0.0000671600000000, -0.0004777800000000 ] - [ 0.0002032800000000, 0.0000671600000000, -0.0004777800000000 ] - [ 0.0000434800000000, -0.0002096300000000, -0.0004777800000000 ] - [ 0.0000000000000000, -0.0003724900000000, -0.0005162300000000 ] - [ -0.0000434800000000, -0.0002096300000000, -0.0004777800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002910000000000 ] - [ -0.0001598000000000, 0.0001424700000000, -0.0004777800000000 ] - [ -0.0000230600000000, -0.0000133100000000, -0.0003032200000000 ] - [ 0.0000230600000000, -0.0000133100000000, -0.0003032200000000 ] - [ 0.0001598000000000, 0.0001424700000000, -0.0004777800000000 ] - [ 0.0000000000000000, 0.0060189900000000, 0.0042545300000000 ] - [ -0.0003225800000000, 0.0001862400000000, -0.0005162300000000 ] - [ 0.0000000000000000, 0.0000266300000000, -0.0003032200000000 ] - [ 0.0003225800000000, 0.0001862400000000, -0.0005162300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0100360000000000, -0.0057942900000000, -0.0128167300000000 ] - [ 0.0100360000000000, -0.0057942900000000, -0.0128167300000000 ] - [ 0.0000445900000000, -0.0001410000000000, -0.0006132900000000 ] - [ -0.0000445900000000, -0.0001410000000000, -0.0006132900000000 ] - [ 0.0007077300000000, -0.0004086100000000, -0.0016539200000000 ] - [ 0.0000000000000000, 0.0115885800000000, -0.0128167300000000 ] - [ -0.0007077300000000, -0.0004086100000000, -0.0016539200000000 ] - [ 0.0000000000000000, -0.0000735800000000, -0.0003820600000000 ] - [ 0.0000637200000000, 0.0000367900000000, -0.0003820600000000 ] - [ 0.0000998100000000, 0.0001091100000000, -0.0006132900000000 ] - [ -0.0000998100000000, 0.0001091100000000, -0.0006132900000000 ] - [ -0.0000637200000000, 0.0000367900000000, -0.0003820600000000 ] - [ 0.0000000000000000, 0.0008172100000000, -0.0016539200000000 ] - [ 0.0001444000000000, 0.0000318800000000, -0.0006132900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002676300000000 ] - [ -0.0001444000000000, 0.0000318800000000, -0.0006132900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010156000000000 ] - [ 0.0003945700000000, 0.0001330600000000, 0.0005289300000000 ] - [ 0.0000000000000000, 0.0000347600000000, 0.0003318700000000 ] - [ -0.0003945700000000, 0.0001330600000000, 0.0005289300000000 ] - [ -0.0003125200000000, 0.0002751800000000, 0.0005289300000000 ] - [ 0.0003125200000000, 0.0002751800000000, 0.0005289300000000 ] - [ 0.0001151200000000, 0.0000664600000000, 0.0003614400000000 ] - [ -0.0001151200000000, 0.0000664600000000, 0.0003614400000000 ] - [ -0.0000301100000000, -0.0000173800000000, 0.0003318700000000 ] - [ 0.0000000000000000, 0.0001057100000000, 0.0002960400000000 ] - [ 0.0000301100000000, -0.0000173800000000, 0.0003318700000000 ] - [ 0.0000000000000000, -0.0001329200000000, 0.0003614400000000 ] - [ 0.0000820500000000, -0.0004082400000000, 0.0005289300000000 ] - [ 0.0000915500000000, -0.0000528500000000, 0.0002960400000000 ] - [ -0.0000915500000000, -0.0000528500000000, 0.0002960400000000 ] - [ -0.0000820500000000, -0.0004082400000000, 0.0005289300000000 ] - [ 0.0000632200000000, -0.0000365000000000, 0.0001263400000000 ] - [ -0.0000632200000000, -0.0000365000000000, 0.0001263400000000 ] - [ -0.0001022800000000, 0.0000409400000000, -0.0000691200000000 ] - [ 0.0001022800000000, 0.0000409400000000, -0.0000691200000000 ] - [ 0.0000156900000000, -0.0001090500000000, -0.0000691200000000 ] - [ 0.0000000000000000, -0.0001718500000000, -0.0000237100000000 ] - [ -0.0000156900000000, -0.0001090500000000, -0.0000691200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001411900000000 ] - [ -0.0000865900000000, 0.0000681100000000, -0.0000691200000000 ] - [ -0.0000357100000000, -0.0000206200000000, -0.0001057600000000 ] - [ 0.0000357100000000, -0.0000206200000000, -0.0001057600000000 ] - [ 0.0000865900000000, 0.0000681100000000, -0.0000691200000000 ] - [ 0.0000000000000000, 0.0000730000000000, 0.0001263400000000 ] - [ -0.0001488200000000, 0.0000859200000000, -0.0000237100000000 ] - [ 0.0000000000000000, 0.0000412300000000, -0.0001057600000000 ] - [ 0.0001488200000000, 0.0000859200000000, -0.0000237100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0522466300000000 ] - [ -0.0006707900000000, -0.0000443700000000, 0.0011611500000000 ] - [ 0.0000000000000000, -0.0000449700000000, 0.0003582500000000 ] - [ 0.0006707900000000, -0.0000443700000000, 0.0011611500000000 ] - [ 0.0003738200000000, -0.0005587400000000, 0.0011611500000000 ] - [ -0.0003738200000000, -0.0005587400000000, 0.0011611500000000 ] - [ -0.0000359100000000, -0.0000207300000000, 0.0003418600000000 ] - [ 0.0000359100000000, -0.0000207300000000, 0.0003418600000000 ] - [ 0.0000389400000000, 0.0000224800000000, 0.0003582500000000 ] - [ 0.0000000000000000, -0.0000331700000000, 0.0003418600000000 ] - [ -0.0000389400000000, 0.0000224800000000, 0.0003582500000000 ] - [ 0.0000000000000000, 0.0000414600000000, 0.0003418600000000 ] - [ -0.0002969700000000, 0.0006031000000000, 0.0011611500000000 ] - [ -0.0000287200000000, 0.0000165800000000, 0.0003418600000000 ] - [ 0.0000287200000000, 0.0000165800000000, 0.0003418600000000 ] - [ 0.0002969700000000, 0.0006031000000000, 0.0011611500000000 ] - [ 0.0003266000000000, 0.0001885600000000, -0.0007898000000000 ] - [ -0.0003266000000000, 0.0001885600000000, -0.0007898000000000 ] - [ -0.0000944300000000, 0.0000120200000000, -0.0002132600000000 ] - [ 0.0000944300000000, 0.0000120200000000, -0.0002132600000000 ] - [ 0.0001337000000000, -0.0000771900000000, -0.0002632300000000 ] - [ 0.0000000000000000, -0.0003771300000000, -0.0007898000000000 ] - [ -0.0001337000000000, -0.0000771900000000, -0.0002632300000000 ] - [ 0.0000000000000000, -0.0000169800000000, -0.0001967700000000 ] - [ 0.0000147000000000, 0.0000084900000000, -0.0001967700000000 ] - [ 0.0000368000000000, -0.0000877900000000, -0.0002132600000000 ] - [ -0.0000368000000000, -0.0000877900000000, -0.0002132600000000 ] - [ -0.0000147000000000, 0.0000084900000000, -0.0001967700000000 ] - [ 0.0000000000000000, 0.0001543800000000, -0.0002632300000000 ] - [ -0.0000576300000000, 0.0000757700000000, -0.0002132600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001930500000000 ] - [ 0.0000576300000000, 0.0000757700000000, -0.0002132600000000 ] - [ 0.0000927300000000, -0.0000535400000000, -0.0000128200000000 ] - [ -0.0000927300000000, -0.0000535400000000, -0.0000128200000000 ] - [ -0.0000537900000000, -0.0000089200000000, 0.0001185800000000 ] - [ 0.0000537900000000, -0.0000089200000000, 0.0001185800000000 ] - [ 0.0000346200000000, -0.0000421200000000, 0.0001185800000000 ] - [ 0.0000000000000000, -0.0001662000000000, 0.0000266900000000 ] - [ -0.0000346200000000, -0.0000421200000000, 0.0001185800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001410400000000 ] - [ -0.0000191700000000, 0.0000510500000000, 0.0001185800000000 ] - [ -0.0000118000000000, -0.0000068100000000, 0.0001334900000000 ] - [ 0.0000118000000000, -0.0000068100000000, 0.0001334900000000 ] - [ 0.0000191700000000, 0.0000510500000000, 0.0001185800000000 ] - [ 0.0000000000000000, 0.0001070800000000, -0.0000128200000000 ] - [ -0.0001439300000000, 0.0000831000000000, 0.0000266900000000 ] - [ 0.0000000000000000, 0.0000136300000000, 0.0001334900000000 ] - [ 0.0001439300000000, 0.0000831000000000, 0.0000266900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003529100000000 ] - [ 0.0000469300000000, -0.0000052100000000, -0.0003143700000000 ] - [ 0.0000000000000000, -0.0000029800000000, -0.0002590100000000 ] - [ -0.0000469300000000, -0.0000052100000000, -0.0003143700000000 ] - [ -0.0000189500000000, 0.0000432500000000, -0.0003143700000000 ] - [ 0.0000189500000000, 0.0000432500000000, -0.0003143700000000 ] - [ 0.0000313000000000, 0.0000180700000000, -0.0002775800000000 ] - [ -0.0000313000000000, 0.0000180700000000, -0.0002775800000000 ] - [ 0.0000025800000000, 0.0000014900000000, -0.0002590100000000 ] - [ 0.0000000000000000, 0.0000186100000000, -0.0002582900000000 ] - [ -0.0000025800000000, 0.0000014900000000, -0.0002590100000000 ] - [ 0.0000000000000000, -0.0000361400000000, -0.0002775800000000 ] - [ 0.0000279800000000, -0.0000380300000000, -0.0003143700000000 ] - [ 0.0000161200000000, -0.0000093000000000, -0.0002582900000000 ] - [ -0.0000161200000000, -0.0000093000000000, -0.0002582900000000 ] - [ -0.0000279800000000, -0.0000380300000000, -0.0003143700000000 ] - [ -0.0000541700000000, -0.0000312700000000, -0.0000159800000000 ] - [ 0.0000541700000000, -0.0000312700000000, -0.0000159800000000 ] - [ 0.0000443300000000, -0.0000201900000000, 0.0001162600000000 ] - [ -0.0000443300000000, -0.0000201900000000, 0.0001162600000000 ] - [ -0.0000715800000000, 0.0000413300000000, 0.0000234300000000 ] - [ 0.0000000000000000, 0.0000625500000000, -0.0000159800000000 ] - [ 0.0000715800000000, 0.0000413300000000, 0.0000234300000000 ] - [ 0.0000000000000000, 0.0000041100000000, 0.0001312000000000 ] - [ -0.0000035600000000, -0.0000020600000000, 0.0001312000000000 ] - [ -0.0000046800000000, 0.0000484800000000, 0.0001162600000000 ] - [ 0.0000046800000000, 0.0000484800000000, 0.0001162600000000 ] - [ 0.0000035600000000, -0.0000020600000000, 0.0001312000000000 ] - [ 0.0000000000000000, -0.0000826600000000, 0.0000234300000000 ] - [ 0.0000396500000000, -0.0000282900000000, 0.0001162600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001388600000000 ] - [ -0.0000396500000000, -0.0000282900000000, 0.0001162600000000 ] - [ -0.0052808700000000, 0.0030489100000000, -0.0046798200000000 ] - [ 0.0052808700000000, 0.0030489100000000, -0.0046798200000000 ] - [ 0.0002029600000000, -0.0000673800000000, 0.0001158600000000 ] - [ -0.0002029600000000, -0.0000673800000000, 0.0001158600000000 ] - [ -0.0000431300000000, 0.0002094600000000, 0.0001158600000000 ] - [ 0.0000000000000000, 0.0003685700000000, 0.0001549100000000 ] - [ 0.0000431300000000, 0.0002094600000000, 0.0001158600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000711800000000 ] - [ 0.0001598300000000, -0.0001420800000000, 0.0001158600000000 ] - [ 0.0000228400000000, 0.0000131900000000, -0.0000587400000000 ] - [ -0.0000228400000000, 0.0000131900000000, -0.0000587400000000 ] - [ -0.0001598300000000, -0.0001420800000000, 0.0001158600000000 ] - [ 0.0000000000000000, -0.0060978200000000, -0.0046798200000000 ] - [ 0.0003191900000000, -0.0001842900000000, 0.0001549100000000 ] - [ 0.0000000000000000, -0.0000263700000000, -0.0000587400000000 ] - [ -0.0003191900000000, -0.0001842900000000, 0.0001549100000000 ]