# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/670f3c56-c9dc-48ba-ad6f-c9c9571632df/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 MgI2 / P-3m1 (164) / materials id 23205](https://mdr.nims.go.jp/datasets/450aa0cd-e1f1-43bf-b2cb-ab19ef8ed0a9) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.130993670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.065496830000000, 3.577545460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.998958979999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: I # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.761415340000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.238584660000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.242072508428705, 0.139760627609086, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.279521255894817, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142878391323276 ] # c*unit_cell: lattice: - [ 4.130993670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.065496830000000, 3.577545460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.998958980000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.761415340000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.238584660000000 ] mass: 126.904470 reduced_to: 3supercell: lattice: - [ 16.523974679999998, 0.000000000000000, 0.000000000000000 ] # a - [ -8.261987319999999, 14.310181840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.996876940000000 ] # 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: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: I # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.253805113333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.587138446666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.920471780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.079528220000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.412861553333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 129 coordinates: [ 0.166666667500000, 0.083333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 130 coordinates: [ 0.416666667500000, 0.083333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 131 coordinates: [ 0.666666667500000, 0.083333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 132 coordinates: [ 0.916666667500000, 0.083333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 133 coordinates: [ 0.166666667500000, 0.333333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 134 coordinates: [ 0.416666667500000, 0.333333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 135 coordinates: [ 0.666666667500000, 0.333333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 136 coordinates: [ 0.916666667500000, 0.333333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 137 coordinates: [ 0.166666667500000, 0.583333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 138 coordinates: [ 0.416666667500000, 0.583333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 139 coordinates: [ 0.666666667500000, 0.583333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 140 coordinates: [ 0.916666667500000, 0.583333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 141 coordinates: [ 0.166666667500000, 0.833333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 142 coordinates: [ 0.416666667500000, 0.833333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 143 coordinates: [ 0.666666667500000, 0.833333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 144 coordinates: [ 0.916666667500000, 0.833333332500000, 0.746194886666667 ] mass: 126.904470 reduced_to: 97born_effective_charge:- # 1 (Mg) - [ 2.498147390000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.498147390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.506480570000000 ]- # 2 (I) - [ -1.249073690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.249073690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.753240290000000 ]- # 3 (I) - [ -1.249073690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.249073690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.753240290000000 ]dielectric_constant: - [ 4.549871580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.549871580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.869244040000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0372852500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050051600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014185500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049768100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009185800000000, -0.0034117900000000, 0.0020906400000000 ] - [ -0.0009264100000000, 0.0034182000000000, -0.0020983900000000 ] - [ 0.0009548400000000, 0.0004382400000000, 0.0000106100000000 ] - [ 0.0009540200000000, -0.0004375200000000, -0.0000096500000000 ] - [ -0.0002303600000000, -0.0009510700000000, 0.0005991800000000 ] - [ 0.0001961700000000, -0.0000002600000000, -0.0000004100000000 ] - [ -0.0002303600000000, 0.0009510700000000, -0.0005991800000000 ] - [ 0.0001961700000000, 0.0000002600000000, 0.0000004100000000 ] - [ -0.0009264100000000, -0.0034182000000000, 0.0020983900000000 ] - [ 0.0009548400000000, -0.0004382400000000, -0.0000106100000000 ] - [ 0.0009540200000000, 0.0004375200000000, 0.0000096500000000 ] - [ -0.0009185800000000, 0.0034117900000000, -0.0020906400000000 ] - [ -0.0003962800000000, -0.0000008700000000, 0.0000084700000000 ] - [ 0.0000481500000000, -0.0001243100000000, 0.0002441600000000 ] - [ 0.0002980000000000, -0.0000000700000000, 0.0000091900000000 ] - [ 0.0000480300000000, 0.0001238200000000, -0.0002263800000000 ] - [ -0.0003133900000000, -0.0000840800000000, -0.0000935300000000 ] - [ -0.0003125200000000, 0.0000842400000000, 0.0001119800000000 ] - [ 0.0003255000000000, 0.0001453400000000, 0.0001362100000000 ] - [ 0.0003253300000000, -0.0001459100000000, -0.0001179600000000 ] - [ 0.0000025600000000, -0.0001703400000000, 0.0000407300000000 ] - [ -0.0000784500000000, -0.0000002200000000, 0.0000090700000000 ] - [ 0.0000027400000000, 0.0001700500000000, -0.0000222900000000 ] - [ 0.0000733100000000, 0.0000001400000000, 0.0000090700000000 ] - [ -0.0000981700000000, -0.0002091400000000, 0.0001415000000000 ] - [ 0.0000986300000000, -0.0001026000000000, 0.0000823900000000 ] - [ 0.0000987400000000, 0.0001019300000000, -0.0000645100000000 ] - [ -0.0000975600000000, 0.0002081400000000, -0.0001236500000000 ] - [ -0.0003962800000000, 0.0000008700000000, -0.0000084700000000 ] - [ 0.0000481500000000, 0.0001243100000000, -0.0002441600000000 ] - [ 0.0002980000000000, 0.0000000700000000, -0.0000091900000000 ] - [ 0.0000480300000000, -0.0001238200000000, 0.0002263800000000 ] - [ -0.0000975600000000, -0.0002081400000000, 0.0001236500000000 ] - [ -0.0000981700000000, 0.0002091400000000, -0.0001415000000000 ] - [ 0.0000986300000000, 0.0001026000000000, -0.0000823900000000 ] - [ 0.0000987400000000, -0.0001019300000000, 0.0000645100000000 ] - [ 0.0000027400000000, -0.0001700500000000, 0.0000222900000000 ] - [ 0.0000733100000000, -0.0000001400000000, -0.0000090700000000 ] - [ 0.0000025600000000, 0.0001703400000000, -0.0000407300000000 ] - [ -0.0000784500000000, 0.0000002200000000, -0.0000090700000000 ] - [ -0.0003125200000000, -0.0000842400000000, -0.0001119800000000 ] - [ 0.0003255000000000, -0.0001453400000000, -0.0001362100000000 ] - [ 0.0003253300000000, 0.0001459100000000, 0.0001179600000000 ] - [ -0.0003133900000000, 0.0000840800000000, 0.0000935300000000 ] - [ 0.0001912200000000, -0.0000002400000000, 0.0075899600000000 ] - [ -0.0000517100000000, -0.0000642800000000, 0.0073780800000000 ] - [ -0.0001644300000000, 0.0000000000000000, 0.0075908200000000 ] - [ -0.0000515000000000, 0.0000643600000000, 0.0078033800000000 ] - [ 0.0000448600000000, 0.0000467600000000, 0.0076145000000000 ] - [ 0.0000448100000000, -0.0000468900000000, 0.0075672800000000 ] - [ -0.0000459600000000, -0.0000684700000000, 0.0075684800000000 ] - [ -0.0000458300000000, 0.0000683700000000, 0.0076132600000000 ] - [ -0.0000125700000000, 0.0000817800000000, 0.0075538800000000 ] - [ -0.0000330800000000, 0.0000000400000000, 0.0075908400000000 ] - [ -0.0000127000000000, -0.0000816600000000, 0.0076278800000000 ] - [ 0.0000597300000000, -0.0000001000000000, 0.0075911000000000 ] - [ 0.0000961800000000, 0.0000552100000000, 0.0074733800000000 ] - [ -0.0000952300000000, 0.0000323300000000, 0.0075302600000000 ] - [ -0.0000952300000000, -0.0000323800000000, 0.0076514600000000 ] - [ 0.0000960900000000, -0.0000546000000000, 0.0077080000000000 ] - [ 0.0001590000000000, -0.0000000900000000, 0.0075762000000000 ] - [ -0.0000319600000000, -0.0000358700000000, 0.0076409900000000 ] - [ -0.0000934700000000, 0.0000000500000000, 0.0075761900000000 ] - [ -0.0000319700000000, 0.0000359300000000, 0.0075112200000000 ] - [ 0.0000238300000000, 0.0000420800000000, 0.0075712900000000 ] - [ 0.0000241100000000, -0.0000419900000000, 0.0075810300000000 ] - [ -0.0000242000000000, -0.0000399500000000, 0.0075760900000000 ] - [ -0.0000242800000000, 0.0000399800000000, 0.0075763500000000 ] - [ 0.0000119200000000, 0.0001048900000000, 0.0076568900000000 ] - [ -0.0000491800000000, 0.0000000200000000, 0.0075761900000000 ] - [ 0.0000120600000000, -0.0001048800000000, 0.0074954200000000 ] - [ 0.0000301800000000, 0.0000001700000000, 0.0075762800000000 ] - [ 0.0001040800000000, 0.0000315500000000, 0.0076272500000000 ] - [ -0.0001092800000000, -0.0000209800000000, 0.0076618100000000 ] - [ -0.0001092400000000, 0.0000211100000000, 0.0074907100000000 ] - [ 0.0001043600000000, -0.0000317200000000, 0.0075252700000000 ] - [ 0.0024246600000000, -0.0000277300000000, 0.0076166900000000 ] - [ -0.0006682700000000, -0.0007995800000000, 0.0080048100000000 ] - [ -0.0005111600000000, 0.0000001400000000, 0.0075933000000000 ] - [ -0.0006669600000000, 0.0007968000000000, 0.0071826300000000 ] - [ 0.0002012600000000, 0.0001226600000000, 0.0075150300000000 ] - [ 0.0002022400000000, -0.0001216400000000, 0.0076727500000000 ] - [ -0.0001321100000000, -0.0002190700000000, 0.0076364800000000 ] - [ -0.0001322100000000, 0.0002185000000000, 0.0075503700000000 ] - [ -0.0002780700000000, 0.0007854000000000, 0.0074248400000000 ] - [ -0.0002440800000000, 0.0000001900000000, 0.0075934400000000 ] - [ -0.0002773500000000, -0.0007843000000000, 0.0077625900000000 ] - [ 0.0007148100000000, 0.0000013100000000, 0.0075919600000000 ] - [ 0.0071118200000000, -0.0027220400000000, 0.0002107700000000 ] - [ -0.0008232900000000, 0.0000842900000000, 0.0075039600000000 ] - [ -0.0008236700000000, -0.0000836100000000, 0.0076840500000000 ] - [ 0.0068698600000000, 0.0025515300000000, 0.0147277300000000 ] - [ 0.0071118200000000, 0.0027220400000000, -0.0002107700000000 ] - [ -0.0008232900000000, -0.0000842900000000, -0.0075039600000000 ] - [ -0.0008236700000000, 0.0000836100000000, -0.0076840500000000 ] - [ 0.0068698600000000, -0.0025515300000000, -0.0147277300000000 ] - [ 0.0007148100000000, -0.0000013100000000, -0.0075919600000000 ] - [ -0.0002780700000000, -0.0007854000000000, -0.0074248400000000 ] - [ -0.0002440800000000, -0.0000001900000000, -0.0075934400000000 ] - [ -0.0002773500000000, 0.0007843000000000, -0.0077625900000000 ] - [ -0.0001321100000000, 0.0002190700000000, -0.0076364800000000 ] - [ -0.0001322100000000, -0.0002185000000000, -0.0075503700000000 ] - [ 0.0002012600000000, -0.0001226600000000, -0.0075150300000000 ] - [ 0.0002022400000000, 0.0001216400000000, -0.0076727500000000 ] - [ -0.0006682700000000, 0.0007995800000000, -0.0080048100000000 ] - [ -0.0005111600000000, -0.0000001400000000, -0.0075933000000000 ] - [ -0.0006669600000000, -0.0007968000000000, -0.0071826300000000 ] - [ 0.0024246600000000, 0.0000277300000000, -0.0076166900000000 ] - [ 0.0001040800000000, -0.0000315500000000, -0.0076272500000000 ] - [ -0.0001092800000000, 0.0000209800000000, -0.0076618100000000 ] - [ -0.0001092400000000, -0.0000211100000000, -0.0074907100000000 ] - [ 0.0001043600000000, 0.0000317200000000, -0.0075252700000000 ] - [ 0.0000301800000000, -0.0000001700000000, -0.0075762800000000 ] - [ 0.0000119200000000, -0.0001048900000000, -0.0076568900000000 ] - [ -0.0000491800000000, -0.0000000200000000, -0.0075761900000000 ] - [ 0.0000120600000000, 0.0001048800000000, -0.0074954200000000 ] - [ -0.0000242000000000, 0.0000399500000000, -0.0075760900000000 ] - [ -0.0000242800000000, -0.0000399800000000, -0.0075763500000000 ] - [ 0.0000238300000000, -0.0000420800000000, -0.0075712900000000 ] - [ 0.0000241100000000, 0.0000419900000000, -0.0075810300000000 ] - [ -0.0000319600000000, 0.0000358700000000, -0.0076409900000000 ] - [ -0.0000934700000000, -0.0000000500000000, -0.0075761900000000 ] - [ -0.0000319700000000, -0.0000359300000000, -0.0075112200000000 ] - [ 0.0001590000000000, 0.0000000900000000, -0.0075762000000000 ] - [ 0.0000961800000000, -0.0000552100000000, -0.0074733800000000 ] - [ -0.0000952300000000, -0.0000323300000000, -0.0075302600000000 ] - [ -0.0000952300000000, 0.0000323800000000, -0.0076514600000000 ] - [ 0.0000960900000000, 0.0000546000000000, -0.0077080000000000 ] - [ 0.0000597300000000, 0.0000001000000000, -0.0075911000000000 ] - [ -0.0000125700000000, -0.0000817800000000, -0.0075538800000000 ] - [ -0.0000330800000000, -0.0000000400000000, -0.0075908400000000 ] - [ -0.0000127000000000, 0.0000816600000000, -0.0076278800000000 ] - [ -0.0000459600000000, 0.0000684700000000, -0.0075684800000000 ] - [ -0.0000458300000000, -0.0000683700000000, -0.0076132600000000 ] - [ 0.0000448600000000, -0.0000467600000000, -0.0076145000000000 ] - [ 0.0000448100000000, 0.0000468900000000, -0.0075672800000000 ] - [ -0.0000517100000000, 0.0000642800000000, -0.0073780800000000 ] - [ -0.0001644300000000, 0.0000000000000000, -0.0075908200000000 ] - [ -0.0000515000000000, -0.0000643600000000, -0.0078033800000000 ] - [ 0.0001912200000000, 0.0000002400000000, -0.0075899600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0342083300000000 ] - [ -0.0000013700000000, -0.0024203200000000, -0.0038712700000000 ] - [ 0.0000000000000000, -0.0006930700000000, -0.0010652200000000 ] - [ 0.0000013700000000, -0.0024203200000000, -0.0038712700000000 ] - [ 0.0020967500000000, 0.0012089700000000, -0.0038712700000000 ] - [ -0.0020967500000000, 0.0012089700000000, -0.0038712700000000 ] - [ 0.0000106000000000, 0.0000061200000000, -0.0006994400000000 ] - [ -0.0000106000000000, 0.0000061200000000, -0.0006994400000000 ] - [ 0.0006002200000000, 0.0003465400000000, -0.0010652200000000 ] - [ 0.0000000000000000, -0.0000109100000000, -0.0007006300000000 ] - [ -0.0006002200000000, 0.0003465400000000, -0.0010652200000000 ] - [ 0.0000000000000000, -0.0000122400000000, -0.0006994400000000 ] - [ 0.0020953700000000, 0.0012113500000000, -0.0038712700000000 ] - [ -0.0000094400000000, 0.0000054500000000, -0.0007006300000000 ] - [ 0.0000094400000000, 0.0000054500000000, -0.0007006300000000 ] - [ -0.0020953700000000, 0.0012113500000000, -0.0038712700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003838900000000 ] - [ 0.0002356000000000, -0.0000162600000000, 0.0002923500000000 ] - [ 0.0000000000000000, -0.0000360000000000, 0.0001346100000000 ] - [ -0.0002356000000000, -0.0000162600000000, 0.0002923500000000 ] - [ -0.0001037200000000, 0.0002121600000000, 0.0002923500000000 ] - [ 0.0001037200000000, 0.0002121600000000, 0.0002923500000000 ] - [ 0.0001266900000000, 0.0000731400000000, 0.0002290300000000 ] - [ -0.0001266900000000, 0.0000731400000000, 0.0002290300000000 ] - [ 0.0000311700000000, 0.0000180000000000, 0.0001346100000000 ] - [ 0.0000000000000000, 0.0000852100000000, 0.0001010700000000 ] - [ -0.0000311700000000, 0.0000180000000000, 0.0001346100000000 ] - [ 0.0000000000000000, -0.0001462900000000, 0.0002290300000000 ] - [ 0.0001318800000000, -0.0001959100000000, 0.0002923500000000 ] - [ 0.0000737900000000, -0.0000426000000000, 0.0001010700000000 ] - [ -0.0000737900000000, -0.0000426000000000, 0.0001010700000000 ] - [ -0.0001318800000000, -0.0001959100000000, 0.0002923500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003824500000000 ] - [ -0.0002356200000000, -0.0000180600000000, 0.0002746300000000 ] - [ 0.0000000000000000, -0.0000362200000000, 0.0001165700000000 ] - [ 0.0002356200000000, -0.0000180600000000, 0.0002746300000000 ] - [ 0.0001334500000000, -0.0001950200000000, 0.0002746300000000 ] - [ -0.0001334500000000, -0.0001950200000000, 0.0002746300000000 ] - [ -0.0000730400000000, -0.0000421700000000, 0.0000834600000000 ] - [ 0.0000730400000000, -0.0000421700000000, 0.0000834600000000 ] - [ 0.0000313700000000, 0.0000181100000000, 0.0001165700000000 ] - [ 0.0000000000000000, -0.0001473900000000, 0.0002119700000000 ] - [ -0.0000313700000000, 0.0000181100000000, 0.0001165700000000 ] - [ 0.0000000000000000, 0.0000843400000000, 0.0000834600000000 ] - [ -0.0001021700000000, 0.0002130800000000, 0.0002746300000000 ] - [ -0.0001276400000000, 0.0000736900000000, 0.0002119700000000 ] - [ 0.0001276400000000, 0.0000736900000000, 0.0002119700000000 ] - [ 0.0001021700000000, 0.0002130800000000, 0.0002746300000000 ] - [ 0.0000000000000000, -0.0000725400000000, 0.0073972400000000 ] - [ -0.0000710400000000, -0.0000410100000000, 0.0074523700000000 ] - [ 0.0000000000000000, 0.0000074100000000, 0.0075259300000000 ] - [ 0.0000710400000000, -0.0000410100000000, 0.0074523700000000 ] - [ -0.0000016300000000, -0.0000646200000000, 0.0075396900000000 ] - [ 0.0000016300000000, -0.0000646200000000, 0.0075396900000000 ] - [ 0.0000064100000000, -0.0000037000000000, 0.0075259300000000 ] - [ -0.0000064100000000, -0.0000037000000000, 0.0075259300000000 ] - [ -0.0000567800000000, 0.0000309000000000, 0.0075396900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075621000000000 ] - [ 0.0000567800000000, 0.0000309000000000, 0.0075396900000000 ] - [ 0.0000000000000000, 0.0000820300000000, 0.0074523700000000 ] - [ -0.0000628200000000, 0.0000362700000000, 0.0073972400000000 ] - [ -0.0000551500000000, 0.0000337200000000, 0.0075396900000000 ] - [ 0.0000551500000000, 0.0000337200000000, 0.0075396900000000 ] - [ 0.0000628200000000, 0.0000362700000000, 0.0073972400000000 ] - [ 0.0000000000000000, 0.0000336000000000, 0.0073980900000000 ] - [ 0.0000841800000000, 0.0000486000000000, 0.0074537900000000 ] - [ 0.0000000000000000, 0.0000215600000000, 0.0075245000000000 ] - [ -0.0000841800000000, 0.0000486000000000, 0.0074537900000000 ] - [ -0.0000518600000000, 0.0000220300000000, 0.0074794200000000 ] - [ 0.0000518600000000, 0.0000220300000000, 0.0074794200000000 ] - [ 0.0000186700000000, -0.0000107800000000, 0.0075245000000000 ] - [ -0.0000186700000000, -0.0000107800000000, 0.0075245000000000 ] - [ -0.0000068500000000, -0.0000559200000000, 0.0074794200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075088800000000 ] - [ 0.0000068500000000, -0.0000559200000000, 0.0074794200000000 ] - [ 0.0000000000000000, -0.0000972100000000, 0.0074537900000000 ] - [ 0.0000291000000000, -0.0000168000000000, 0.0073980900000000 ] - [ 0.0000450000000000, 0.0000339000000000, 0.0074794200000000 ] - [ -0.0000450000000000, 0.0000339000000000, 0.0074794200000000 ] - [ -0.0000291000000000, -0.0000168000000000, 0.0073980900000000 ] - [ 0.0000000000000000, -0.0055760500000000, 0.0161020100000000 ] - [ 0.0000798900000000, 0.0000461300000000, 0.0085612700000000 ] - [ 0.0000000000000000, 0.0000388400000000, 0.0078559900000000 ] - [ -0.0000798900000000, 0.0000461300000000, 0.0085612700000000 ] - [ -0.0003300800000000, 0.0003970500000000, 0.0080372200000000 ] - [ 0.0003300800000000, 0.0003970500000000, 0.0080372200000000 ] - [ 0.0000336400000000, -0.0000194200000000, 0.0078559900000000 ] - [ -0.0000336400000000, -0.0000194200000000, 0.0078559900000000 ] - [ 0.0001788100000000, -0.0004843800000000, 0.0080372200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077852800000000 ] - [ -0.0001788100000000, -0.0004843800000000, 0.0080372200000000 ] - [ 0.0000000000000000, -0.0000922500000000, 0.0085612700000000 ] - [ -0.0048290000000000, 0.0027880300000000, 0.0161020100000000 ] - [ 0.0005088900000000, 0.0000873400000000, 0.0080372200000000 ] - [ -0.0005088900000000, 0.0000873400000000, 0.0080372200000000 ] - [ 0.0048290000000000, 0.0027880300000000, 0.0161020100000000 ] - [ 0.0050181400000000, 0.0028972200000000, 0.0010219400000000 ] - [ -0.0005102900000000, 0.0000871600000000, -0.0071494200000000 ] - [ 0.0005102900000000, 0.0000871600000000, -0.0071494200000000 ] - [ -0.0050181400000000, 0.0028972200000000, 0.0010219400000000 ] - [ 0.0000000000000000, -0.0000944800000000, -0.0066259600000000 ] - [ -0.0001796700000000, -0.0004855000000000, -0.0071494200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074012600000000 ] - [ 0.0001796700000000, -0.0004855000000000, -0.0071494200000000 ] - [ -0.0000335000000000, -0.0000193400000000, -0.0073296500000000 ] - [ 0.0000335000000000, -0.0000193400000000, -0.0073296500000000 ] - [ 0.0003306200000000, 0.0003983500000000, -0.0071494200000000 ] - [ -0.0003306200000000, 0.0003983500000000, -0.0071494200000000 ] - [ -0.0000818200000000, 0.0000472400000000, -0.0066259600000000 ] - [ 0.0000000000000000, 0.0000386800000000, -0.0073296500000000 ] - [ 0.0000818200000000, 0.0000472400000000, -0.0066259600000000 ] - [ 0.0000000000000000, -0.0057944400000000, 0.0010219400000000 ] - [ -0.0000293400000000, -0.0000169400000000, -0.0077539900000000 ] - [ -0.0000447700000000, 0.0000336500000000, -0.0076718300000000 ] - [ 0.0000447700000000, 0.0000336500000000, -0.0076718300000000 ] - [ 0.0000293400000000, -0.0000169400000000, -0.0077539900000000 ] - [ 0.0000000000000000, -0.0000973500000000, -0.0076978200000000 ] - [ 0.0000067500000000, -0.0000556000000000, -0.0076718300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076423800000000 ] - [ -0.0000067500000000, -0.0000556000000000, -0.0076718300000000 ] - [ -0.0000187700000000, -0.0000108300000000, -0.0076271600000000 ] - [ 0.0000187700000000, -0.0000108300000000, -0.0076271600000000 ] - [ 0.0000515300000000, 0.0000219500000000, -0.0076718300000000 ] - [ -0.0000515300000000, 0.0000219500000000, -0.0076718300000000 ] - [ -0.0000843100000000, 0.0000486800000000, -0.0076978200000000 ] - [ 0.0000000000000000, 0.0000216700000000, -0.0076271600000000 ] - [ 0.0000843100000000, 0.0000486800000000, -0.0076978200000000 ] - [ 0.0000000000000000, 0.0000338800000000, -0.0077539900000000 ] - [ 0.0000625600000000, 0.0000361200000000, -0.0077823600000000 ] - [ 0.0000550200000000, 0.0000338400000000, -0.0076409300000000 ] - [ -0.0000550200000000, 0.0000338400000000, -0.0076409300000000 ] - [ -0.0000625600000000, 0.0000361200000000, -0.0077823600000000 ] - [ 0.0000000000000000, 0.0000824900000000, -0.0077294900000000 ] - [ 0.0000568200000000, 0.0000307300000000, -0.0076409300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076193700000000 ] - [ -0.0000568200000000, 0.0000307300000000, -0.0076409300000000 ] - [ -0.0000064900000000, -0.0000037500000000, -0.0076549600000000 ] - [ 0.0000064900000000, -0.0000037500000000, -0.0076549600000000 ] - [ 0.0000018000000000, -0.0000645700000000, -0.0076409300000000 ] - [ -0.0000018000000000, -0.0000645700000000, -0.0076409300000000 ] - [ 0.0000714400000000, -0.0000412400000000, -0.0077294900000000 ] - [ 0.0000000000000000, 0.0000074900000000, -0.0076549600000000 ] - [ -0.0000714400000000, -0.0000412400000000, -0.0077294900000000 ] - [ 0.0000000000000000, -0.0000722400000000, -0.0077823600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001916300000000, 0.0000002800000000, -0.0000001200000000 ] - [ -0.0000513800000000, 0.0000637400000000, 0.0000716400000000 ] - [ -0.0001651700000000, 0.0000007300000000, -0.0000014800000000 ] - [ -0.0000512100000000, -0.0000636700000000, -0.0000708200000000 ] - [ 0.0000964000000000, 0.0000552600000000, -0.0000627100000000 ] - [ 0.0000954300000000, -0.0000547000000000, 0.0000626300000000 ] - [ -0.0000937100000000, -0.0000344900000000, 0.0000551900000000 ] - [ -0.0000967600000000, 0.0000339200000000, -0.0000553300000000 ] - [ -0.0000122500000000, 0.0000812600000000, -0.0000566900000000 ] - [ 0.0000599500000000, -0.0000001300000000, -0.0000005700000000 ] - [ -0.0000123800000000, -0.0000802900000000, 0.0000565200000000 ] - [ -0.0000352100000000, -0.0000007900000000, 0.0000004200000000 ] - [ 0.0000460900000000, 0.0000483500000000, -0.0000018900000000 ] - [ -0.0000463900000000, 0.0000681500000000, -0.0000074100000000 ] - [ -0.0000458600000000, -0.0000685800000000, 0.0000051200000000 ] - [ 0.0000448000000000, -0.0000495700000000, 0.0000023100000000 ] - [ 0.0024283700000000, 0.0000148600000000, 0.0000005900000000 ] - [ -0.0006654900000000, 0.0008009500000000, -0.0000730300000000 ] - [ -0.0005110400000000, 0.0000021700000000, 0.0000091100000000 ] - [ -0.0006698500000000, -0.0007959500000000, 0.0000900100000000 ] - [ 0.0068725600000000, -0.0025450700000000, -0.0047880600000000 ] - [ 0.0071114900000000, 0.0027249700000000, 0.0050570200000000 ] - [ -0.0008242400000000, -0.0004728900000000, -0.0005055900000000 ] - [ -0.0008238000000000, 0.0004677100000000, 0.0005155400000000 ] - [ -0.0002775900000000, 0.0003979400000000, 0.0001863600000000 ] - [ 0.0007157800000000, 0.0000001400000000, 0.0000064400000000 ] - [ -0.0002769600000000, -0.0004007800000000, -0.0001708400000000 ] - [ -0.0002434800000000, -0.0000014700000000, 0.0000078600000000 ] - [ 0.0002028800000000, 0.0005073900000000, -0.0003225900000000 ] - [ -0.0001327800000000, 0.0002189300000000, -0.0000248500000000 ] - [ -0.0001329500000000, -0.0002194500000000, 0.0000421000000000 ] - [ 0.0002030500000000, -0.0005101900000000, 0.0003388100000000 ] - [ 0.0001585400000000, 0.0000004800000000, -0.0000093700000000 ] - [ -0.0000322600000000, 0.0000372500000000, -0.0000936100000000 ] - [ -0.0000937900000000, 0.0000013300000000, -0.0000083500000000 ] - [ -0.0000328200000000, -0.0000359100000000, 0.0000768800000000 ] - [ 0.0001037600000000, 0.0000315200000000, 0.0000213700000000 ] - [ 0.0001042800000000, -0.0000312500000000, -0.0000377600000000 ] - [ -0.0001100100000000, -0.0000350700000000, -0.0000541900000000 ] - [ -0.0001108500000000, 0.0000341400000000, 0.0000361900000000 ] - [ 0.0000114900000000, 0.0000493600000000, -0.0000149300000000 ] - [ 0.0000300100000000, 0.0000003800000000, -0.0000073200000000 ] - [ 0.0000109800000000, -0.0000490000000000, -0.0000023600000000 ] - [ -0.0000498700000000, -0.0000009600000000, -0.0000085300000000 ] - [ 0.0000238500000000, 0.0000988700000000, -0.0000609500000000 ] - [ -0.0000239900000000, 0.0000399400000000, -0.0000272700000000 ] - [ -0.0000240100000000, -0.0000398500000000, 0.0000108500000000 ] - [ 0.0000213000000000, -0.0000977400000000, 0.0000429600000000 ] - [ -0.0303058500000000, -0.0001679900000000, 0.0073466800000000 ] - [ 0.0048915800000000, -0.0000042500000000, 0.0080184800000000 ] - [ 0.0009331500000000, -0.0000000500000000, 0.0075912400000000 ] - [ 0.0047908700000000, 0.0000049600000000, 0.0071675000000000 ] - [ 0.0007099900000000, -0.0023836400000000, 0.0074510700000000 ] - [ 0.0007099000000000, 0.0023951200000000, 0.0077296800000000 ] - [ 0.0001562200000000, 0.0001238300000000, 0.0076198800000000 ] - [ 0.0001563900000000, -0.0001226600000000, 0.0075611500000000 ] - [ 0.0001671700000000, -0.0004425300000000, 0.0075308200000000 ] - [ -0.0000573900000000, -0.0000002300000000, 0.0075903500000000 ] - [ 0.0001670400000000, 0.0004422900000000, 0.0076493100000000 ] - [ -0.0000570600000000, -0.0000001300000000, 0.0075904500000000 ] - [ 0.0007081400000000, -0.0023885600000000, 0.0078768900000000 ] - [ 0.0001554100000000, -0.0001232600000000, 0.0076264800000000 ] - [ 0.0001570100000000, 0.0001231800000000, 0.0075539100000000 ] - [ 0.0007117600000000, 0.0023721100000000, 0.0073053800000000 ] - [ -0.0000574200000000, 0.0000001000000000, 0.0075751900000000 ] - [ 0.0000171000000000, 0.0000184300000000, 0.0076429000000000 ] - [ 0.0000559000000000, 0.0000001000000000, 0.0075759900000000 ] - [ 0.0000173500000000, -0.0000183500000000, 0.0075079100000000 ] - [ -0.0000281300000000, -0.0000101900000000, 0.0075806200000000 ] - [ -0.0000284600000000, 0.0000101000000000, 0.0075695900000000 ] - [ 0.0000205200000000, 0.0000209000000000, 0.0075891300000000 ] - [ 0.0000206200000000, -0.0000209000000000, 0.0075622800000000 ] - [ 0.0000050300000000, -0.0000291700000000, 0.0075789600000000 ] - [ 0.0000049900000000, -0.0000000400000000, 0.0075753900000000 ] - [ 0.0000049000000000, 0.0000290800000000, 0.0075725100000000 ] - [ -0.0000156600000000, 0.0000000700000000, 0.0075754500000000 ] - [ -0.0000302700000000, -0.0000434900000000, 0.0076488200000000 ] - [ 0.0000300700000000, -0.0000146100000000, 0.0075942200000000 ] - [ 0.0000300300000000, 0.0000145400000000, 0.0075568800000000 ] - [ -0.0000300500000000, 0.0000436700000000, 0.0075028600000000 ] - [ -0.0000574400000000, -0.0000000200000000, 0.0075924800000000 ] - [ 0.0000173600000000, 0.0000163300000000, 0.0075405900000000 ] - [ 0.0000558500000000, -0.0000000600000000, 0.0075926100000000 ] - [ 0.0000170300000000, -0.0000161400000000, 0.0076439600000000 ] - [ -0.0000303500000000, -0.0000088700000000, 0.0076068900000000 ] - [ -0.0000298900000000, 0.0000092300000000, 0.0075779900000000 ] - [ 0.0000298900000000, 0.0000145500000000, 0.0075776800000000 ] - [ 0.0000299200000000, -0.0000143100000000, 0.0076071500000000 ] - [ 0.0000049800000000, -0.0000290300000000, 0.0075924800000000 ] - [ -0.0000154400000000, 0.0000001800000000, 0.0075928500000000 ] - [ 0.0000050100000000, 0.0000291900000000, 0.0075925800000000 ] - [ 0.0000048900000000, 0.0000000100000000, 0.0075925200000000 ] - [ -0.0000283100000000, -0.0000449700000000, 0.0075557800000000 ] - [ 0.0000205500000000, -0.0000209500000000, 0.0075700300000000 ] - [ 0.0000205800000000, 0.0000209000000000, 0.0076155000000000 ] - [ -0.0000282700000000, 0.0000443100000000, 0.0076289200000000 ] - [ 0.0002046300000000, -0.0001501900000000, -0.0079510000000000 ] - [ 0.0000531700000000, -0.0000082300000000, -0.0076344300000000 ] - [ 0.0000532700000000, 0.0000082200000000, -0.0075508100000000 ] - [ 0.0002011300000000, 0.0001472000000000, -0.0072415700000000 ] - [ -0.0000548100000000, -0.0000001000000000, -0.0075923800000000 ] - [ -0.0000010400000000, 0.0000214600000000, -0.0076262500000000 ] - [ 0.0000431400000000, 0.0000001200000000, -0.0075930200000000 ] - [ -0.0000012900000000, -0.0000215500000000, -0.0075587000000000 ] - [ -0.0000078700000000, -0.0000268100000000, -0.0075736800000000 ] - [ -0.0000076000000000, 0.0000271500000000, -0.0076114000000000 ] - [ 0.0000075400000000, 0.0000206100000000, -0.0075969300000000 ] - [ 0.0000073600000000, -0.0000204900000000, -0.0075884200000000 ] - [ 0.0000064200000000, -0.0000353400000000, -0.0076150200000000 ] - [ 0.0000302400000000, -0.0000000200000000, -0.0075925900000000 ] - [ 0.0000066600000000, 0.0000352200000000, -0.0075700800000000 ] - [ -0.0000385800000000, -0.0000001400000000, -0.0075925200000000 ] - [ 0.0015645300000000, -0.0017497700000000, -0.0043229600000000 ] - [ 0.0002448900000000, -0.0000707000000000, -0.0074861500000000 ] - [ 0.0002467700000000, 0.0000696800000000, -0.0076634700000000 ] - [ 0.0015683100000000, 0.0017404100000000, -0.0108102700000000 ] - [ -0.0014559200000000, -0.0000083700000000, -0.0075840400000000 ] - [ 0.0001181500000000, 0.0002334100000000, -0.0074401900000000 ] - [ 0.0001604400000000, 0.0000002600000000, -0.0075751900000000 ] - [ 0.0001206800000000, -0.0002341800000000, -0.0077109200000000 ] - [ -0.0000267000000000, -0.0000876900000000, -0.0076561700000000 ] - [ -0.0000272400000000, 0.0000868400000000, -0.0074940700000000 ] - [ 0.0000140100000000, 0.0000845900000000, -0.0075625700000000 ] - [ 0.0000142300000000, -0.0000844400000000, -0.0075879600000000 ] - [ 0.0000940400000000, -0.0001568800000000, -0.0075686300000000 ] - [ 0.0001399700000000, -0.0000002000000000, -0.0075756800000000 ] - [ 0.0000949800000000, 0.0001580300000000, -0.0075827600000000 ] - [ -0.0002853300000000, 0.0000009400000000, -0.0075757600000000 ] - [ -0.0000347100000000, 0.0000109400000000, -0.0075688200000000 ] - [ 0.0000356700000000, -0.0000076700000000, -0.0075662100000000 ] - [ 0.0000358300000000, 0.0000077200000000, -0.0076138400000000 ] - [ -0.0000343600000000, -0.0000106800000000, -0.0076114600000000 ] - [ -0.0000157800000000, -0.0000000300000000, -0.0075903500000000 ] - [ -0.0000055300000000, 0.0000368300000000, -0.0075676700000000 ] - [ 0.0000229100000000, -0.0000000800000000, -0.0075900800000000 ] - [ -0.0000053500000000, -0.0000367800000000, -0.0076129800000000 ] - [ 0.0000041600000000, -0.0000105700000000, -0.0075891100000000 ] - [ 0.0000042000000000, 0.0000103600000000, -0.0075915800000000 ] - [ -0.0000038900000000, 0.0000155200000000, -0.0075876200000000 ] - [ -0.0000039400000000, -0.0000154100000000, -0.0075925500000000 ] - [ 0.0000175900000000, -0.0000182600000000, -0.0075645000000000 ] - [ 0.0000329500000000, -0.0000000400000000, -0.0075898700000000 ] - [ 0.0000174100000000, 0.0000182000000000, -0.0076153900000000 ] - [ -0.0000691500000000, -0.0000000700000000, -0.0075896600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0001338800000000, -0.0001909500000000 ] - [ 0.0002100000000000, -0.0001212400000000, -0.0001382400000000 ] - [ 0.0000000000000000, -0.0000256500000000, -0.0000634900000000 ] - [ -0.0002100000000000, -0.0001212400000000, -0.0001382400000000 ] - [ -0.0001159400000000, 0.0000669400000000, -0.0001909500000000 ] - [ 0.0001159400000000, 0.0000669400000000, -0.0001909500000000 ] - [ 0.0000597600000000, 0.0000074800000000, -0.0000511700000000 ] - [ -0.0000597600000000, 0.0000074800000000, -0.0000511700000000 ] - [ -0.0000363600000000, 0.0000480100000000, -0.0000511700000000 ] - [ 0.0000000000000000, 0.0002424800000000, -0.0001382400000000 ] - [ 0.0000363600000000, 0.0000480100000000, -0.0000511700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000292700000000 ] - [ 0.0000234000000000, -0.0000554900000000, -0.0000511700000000 ] - [ 0.0000222200000000, 0.0000128300000000, -0.0000634900000000 ] - [ -0.0000222200000000, 0.0000128300000000, -0.0000634900000000 ] - [ -0.0000234000000000, -0.0000554900000000, -0.0000511700000000 ] - [ 0.0000000000000000, -0.0085122300000000, 0.0086153800000000 ] - [ -0.0004086800000000, 0.0002359500000000, 0.0009756900000000 ] - [ 0.0000000000000000, 0.0000492200000000, 0.0002712800000000 ] - [ 0.0004086800000000, 0.0002359500000000, 0.0009756900000000 ] - [ -0.0073718100000000, 0.0042561200000000, 0.0086153800000000 ] - [ 0.0073718100000000, 0.0042561200000000, 0.0086153800000000 ] - [ 0.0000908000000000, 0.0001431100000000, 0.0004522200000000 ] - [ -0.0000908000000000, 0.0001431100000000, 0.0004522200000000 ] - [ -0.0001693400000000, 0.0000070800000000, 0.0004522200000000 ] - [ 0.0000000000000000, -0.0004719000000000, 0.0009756900000000 ] - [ 0.0001693400000000, 0.0000070800000000, 0.0004522200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002005900000000 ] - [ -0.0000785400000000, -0.0001501900000000, 0.0004522200000000 ] - [ -0.0000426300000000, -0.0000246100000000, 0.0002712800000000 ] - [ 0.0000426300000000, -0.0000246100000000, 0.0002712800000000 ] - [ 0.0000785400000000, -0.0001501900000000, 0.0004522200000000 ] - [ 0.0000000000000000, 0.0000587500000000, -0.0001862800000000 ] - [ -0.0000650400000000, 0.0000375500000000, -0.0001311500000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0000603800000000 ] - [ 0.0000650400000000, 0.0000375500000000, -0.0001311500000000 ] - [ 0.0000508800000000, -0.0000293800000000, -0.0001862800000000 ] - [ -0.0000508800000000, -0.0000293800000000, -0.0001862800000000 ] - [ -0.0000857200000000, -0.0000441600000000, -0.0001052700000000 ] - [ 0.0000857200000000, -0.0000441600000000, -0.0001052700000000 ] - [ 0.0000811000000000, -0.0000521600000000, -0.0001052700000000 ] - [ 0.0000000000000000, -0.0000751100000000, -0.0001311500000000 ] - [ -0.0000811000000000, -0.0000521600000000, -0.0001052700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000774300000000 ] - [ -0.0000046200000000, 0.0000963100000000, -0.0001052700000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0000603800000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0000603800000000 ] - [ 0.0000046200000000, 0.0000963100000000, -0.0001052700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0284745900000000 ] - [ -0.0004350400000000, -0.0000836100000000, 0.0067686800000000 ] - [ 0.0000000000000000, 0.0000685900000000, 0.0074797300000000 ] - [ 0.0004350400000000, -0.0000836100000000, 0.0067686800000000 ] - [ 0.0002899300000000, -0.0003349500000000, 0.0067686800000000 ] - [ -0.0002899300000000, -0.0003349500000000, 0.0067686800000000 ] - [ -0.0000363900000000, -0.0000210100000000, 0.0074982800000000 ] - [ 0.0000363900000000, -0.0000210100000000, 0.0074982800000000 ] - [ -0.0000594000000000, -0.0000343000000000, 0.0074797300000000 ] - [ 0.0000000000000000, -0.0000340800000000, 0.0074983500000000 ] - [ 0.0000594000000000, -0.0000343000000000, 0.0074797300000000 ] - [ 0.0000000000000000, 0.0000420100000000, 0.0074982800000000 ] - [ -0.0001451100000000, 0.0004185600000000, 0.0067686800000000 ] - [ -0.0000295100000000, 0.0000170400000000, 0.0074983500000000 ] - [ 0.0000295100000000, 0.0000170400000000, 0.0074983500000000 ] - [ 0.0001451100000000, 0.0004185600000000, 0.0067686800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076603500000000 ] - [ 0.0000514400000000, 0.0000128300000000, 0.0076640000000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0076019300000000 ] - [ -0.0000514400000000, 0.0000128300000000, 0.0076640000000000 ] - [ -0.0000368300000000, 0.0000381300000000, 0.0076640000000000 ] - [ 0.0000368300000000, 0.0000381300000000, 0.0076640000000000 ] - [ 0.0000230100000000, 0.0000132800000000, 0.0076012200000000 ] - [ -0.0000230100000000, 0.0000132800000000, 0.0076012200000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0076019300000000 ] - [ 0.0000000000000000, 0.0000168800000000, 0.0076036900000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0076019300000000 ] - [ 0.0000000000000000, -0.0000265700000000, 0.0076012200000000 ] - [ 0.0000146100000000, -0.0000509600000000, 0.0076640000000000 ] - [ 0.0000146200000000, -0.0000084400000000, 0.0076036900000000 ] - [ -0.0000146200000000, -0.0000084400000000, 0.0076036900000000 ] - [ -0.0000146100000000, -0.0000509600000000, 0.0076640000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076775100000000 ] - [ -0.0000663600000000, -0.0000446900000000, 0.0076806700000000 ] - [ 0.0000000000000000, -0.0000039500000000, 0.0076195700000000 ] - [ 0.0000663600000000, -0.0000446900000000, 0.0076806700000000 ] - [ 0.0000718800000000, -0.0000351200000000, 0.0076806700000000 ] - [ -0.0000718800000000, -0.0000351200000000, 0.0076806700000000 ] - [ -0.0000184300000000, -0.0000106400000000, 0.0076210800000000 ] - [ 0.0000184300000000, -0.0000106400000000, 0.0076210800000000 ] - [ 0.0000034200000000, 0.0000019700000000, 0.0076195700000000 ] - [ 0.0000000000000000, -0.0000153400000000, 0.0076185000000000 ] - [ -0.0000034200000000, 0.0000019700000000, 0.0076195700000000 ] - [ 0.0000000000000000, 0.0000212800000000, 0.0076210800000000 ] - [ 0.0000055200000000, 0.0000798100000000, 0.0076806700000000 ] - [ -0.0000132800000000, 0.0000076700000000, 0.0076185000000000 ] - [ 0.0000132800000000, 0.0000076700000000, 0.0076185000000000 ] - [ -0.0000055200000000, 0.0000798100000000, 0.0076806700000000 ] - [ -0.0003484500000000, 0.0002011800000000, -0.0071087500000000 ] - [ -0.0000411000000000, 0.0000022700000000, -0.0075693900000000 ] - [ 0.0000411000000000, 0.0000022700000000, -0.0075693900000000 ] - [ 0.0003484500000000, 0.0002011800000000, -0.0071087500000000 ] - [ 0.0000000000000000, -0.0004023600000000, -0.0071087500000000 ] - [ -0.0000333400000000, -0.0000192500000000, -0.0075628500000000 ] - [ 0.0000000000000000, -0.0000047400000000, -0.0075729300000000 ] - [ 0.0000333400000000, -0.0000192500000000, -0.0075628500000000 ] - [ 0.0000185800000000, -0.0000367300000000, -0.0075693900000000 ] - [ -0.0000185800000000, -0.0000367300000000, -0.0075693900000000 ] - [ -0.0000041000000000, 0.0000023700000000, -0.0075729300000000 ] - [ 0.0000041000000000, 0.0000023700000000, -0.0075729300000000 ] - [ -0.0000225200000000, 0.0000344600000000, -0.0075693900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075769200000000 ] - [ 0.0000225200000000, 0.0000344600000000, -0.0075693900000000 ] - [ 0.0000000000000000, 0.0000385000000000, -0.0075628500000000 ] - [ 0.0032652900000000, -0.0018852200000000, -0.0040765900000000 ] - [ 0.0000881200000000, 0.0000424900000000, -0.0077682600000000 ] - [ -0.0000881200000000, 0.0000424900000000, -0.0077682600000000 ] - [ -0.0032652900000000, -0.0018852200000000, -0.0040765900000000 ] - [ 0.0000000000000000, 0.0037704400000000, -0.0040765900000000 ] - [ 0.0001338900000000, 0.0000773000000000, -0.0077833500000000 ] - [ 0.0000000000000000, 0.0000147500000000, -0.0076558300000000 ] - [ -0.0001338900000000, 0.0000773000000000, -0.0077833500000000 ] - [ -0.0000808600000000, 0.0000550700000000, -0.0077682600000000 ] - [ 0.0000808600000000, 0.0000550700000000, -0.0077682600000000 ] - [ 0.0000127700000000, -0.0000073700000000, -0.0076558300000000 ] - [ -0.0000127700000000, -0.0000073700000000, -0.0076558300000000 ] - [ 0.0000072600000000, -0.0000975600000000, -0.0077682600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076382300000000 ] - [ -0.0000072600000000, -0.0000975600000000, -0.0077682600000000 ] - [ 0.0000000000000000, -0.0001546000000000, -0.0077833500000000 ] - [ 0.0000211000000000, -0.0000121800000000, -0.0075100000000000 ] - [ 0.0000238700000000, -0.0000153500000000, -0.0075443300000000 ] - [ -0.0000238700000000, -0.0000153500000000, -0.0075443300000000 ] - [ -0.0000211000000000, -0.0000121800000000, -0.0075100000000000 ] - [ 0.0000000000000000, 0.0000243600000000, -0.0075100000000000 ] - [ 0.0000226600000000, 0.0000130800000000, -0.0075148600000000 ] - [ 0.0000000000000000, 0.0000026500000000, -0.0075640900000000 ] - [ -0.0000226600000000, 0.0000130800000000, -0.0075148600000000 ] - [ 0.0000013600000000, 0.0000283500000000, -0.0075443300000000 ] - [ -0.0000013600000000, 0.0000283500000000, -0.0075443300000000 ] - [ 0.0000022900000000, -0.0000013200000000, -0.0075640900000000 ] - [ -0.0000022900000000, -0.0000013200000000, -0.0075640900000000 ] - [ 0.0000252300000000, -0.0000129900000000, -0.0075443300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075598200000000 ] - [ -0.0000252300000000, -0.0000129900000000, -0.0075443300000000 ] - [ 0.0000000000000000, -0.0000261700000000, -0.0075148600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0001374700000000, 0.0001942600000000 ] - [ -0.0002162600000000, 0.0001248600000000, 0.0001405100000000 ] - [ 0.0000000000000000, 0.0000262000000000, 0.0000640600000000 ] - [ 0.0002162600000000, 0.0001248600000000, 0.0001405100000000 ] - [ 0.0001190500000000, -0.0000687300000000, 0.0001942600000000 ] - [ -0.0001190500000000, -0.0000687300000000, 0.0001942600000000 ] - [ -0.0000613900000000, -0.0000076900000000, 0.0000507800000000 ] - [ 0.0000613900000000, -0.0000076900000000, 0.0000507800000000 ] - [ 0.0000373600000000, -0.0000493200000000, 0.0000507800000000 ] - [ 0.0000000000000000, -0.0002497200000000, 0.0001405100000000 ] - [ -0.0000373600000000, -0.0000493200000000, 0.0000507800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000281500000000 ] - [ -0.0000240400000000, 0.0000570100000000, 0.0000507800000000 ] - [ -0.0000226900000000, -0.0000131000000000, 0.0000640600000000 ] - [ 0.0000226900000000, -0.0000131000000000, 0.0000640600000000 ] - [ 0.0000240400000000, 0.0000570100000000, 0.0000507800000000 ] - [ 0.0000000000000000, 0.0082495000000000, -0.0085023800000000 ] - [ 0.0004134200000000, -0.0002386900000000, -0.0009572900000000 ] - [ 0.0000000000000000, -0.0000495500000000, -0.0002530100000000 ] - [ -0.0004134200000000, -0.0002386900000000, -0.0009572900000000 ] - [ 0.0071442700000000, -0.0041247500000000, -0.0085023800000000 ] - [ -0.0071442700000000, -0.0041247500000000, -0.0085023800000000 ] - [ -0.0000897500000000, -0.0001430900000000, -0.0004334300000000 ] - [ 0.0000897500000000, -0.0001430900000000, -0.0004334300000000 ] - [ 0.0001688000000000, -0.0000061800000000, -0.0004334300000000 ] - [ 0.0000000000000000, 0.0004773800000000, -0.0009572900000000 ] - [ -0.0001688000000000, -0.0000061800000000, -0.0004334300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001822100000000 ] - [ 0.0000790500000000, 0.0001492700000000, -0.0004334300000000 ] - [ 0.0000429100000000, 0.0000247700000000, -0.0002530100000000 ] - [ -0.0000429100000000, 0.0000247700000000, -0.0002530100000000 ] - [ -0.0000790500000000, 0.0001492700000000, -0.0004334300000000 ] - [ 0.0000000000000000, -0.0000593900000000, 0.0001696200000000 ] - [ 0.0000654400000000, -0.0000377800000000, 0.0001139900000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0000431100000000 ] - [ -0.0000654400000000, -0.0000377800000000, 0.0001139900000000 ] - [ -0.0000514300000000, 0.0000296900000000, 0.0001696200000000 ] - [ 0.0000514300000000, 0.0000296900000000, 0.0001696200000000 ] - [ 0.0000857700000000, 0.0000442500000000, 0.0000882000000000 ] - [ -0.0000857700000000, 0.0000442500000000, 0.0000882000000000 ] - [ -0.0000812100000000, 0.0000521600000000, 0.0000882000000000 ] - [ 0.0000000000000000, 0.0000755700000000, 0.0001139900000000 ] - [ 0.0000812100000000, 0.0000521600000000, 0.0000882000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000600800000000 ] - [ 0.0000045700000000, -0.0000964100000000, 0.0000882000000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0000431100000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0000431100000000 ] - [ -0.0000045700000000, -0.0000964100000000, 0.0000882000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0432229300000000 ] - [ 0.0004152900000000, 0.0000850100000000, 0.0084170100000000 ] - [ 0.0000000000000000, -0.0000685100000000, 0.0077002000000000 ] - [ -0.0004152900000000, 0.0000850100000000, 0.0084170100000000 ] - [ -0.0002812600000000, 0.0003171400000000, 0.0084170100000000 ] - [ 0.0002812600000000, 0.0003171400000000, 0.0084170100000000 ] - [ 0.0000361700000000, 0.0000208900000000, 0.0076829500000000 ] - [ -0.0000361700000000, 0.0000208900000000, 0.0076829500000000 ] - [ 0.0000593300000000, 0.0000342500000000, 0.0077002000000000 ] - [ 0.0000000000000000, 0.0000337200000000, 0.0076825100000000 ] - [ -0.0000593300000000, 0.0000342500000000, 0.0077002000000000 ] - [ 0.0000000000000000, -0.0000417700000000, 0.0076829500000000 ] - [ 0.0001340200000000, -0.0004021500000000, 0.0084170100000000 ] - [ 0.0000292000000000, -0.0000168600000000, 0.0076825100000000 ] - [ -0.0000292000000000, -0.0000168600000000, 0.0076825100000000 ] - [ -0.0001340200000000, -0.0004021500000000, 0.0084170100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074892800000000 ] - [ -0.0000517100000000, -0.0000128900000000, 0.0074863900000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0075489900000000 ] - [ 0.0000517100000000, -0.0000128900000000, 0.0074863900000000 ] - [ 0.0000370200000000, -0.0000383400000000, 0.0074863900000000 ] - [ -0.0000370200000000, -0.0000383400000000, 0.0074863900000000 ] - [ -0.0000229900000000, -0.0000132800000000, 0.0075496500000000 ] - [ 0.0000229900000000, -0.0000132800000000, 0.0075496500000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0075489900000000 ] - [ 0.0000000000000000, -0.0000169300000000, 0.0075473200000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0075489900000000 ] - [ 0.0000000000000000, 0.0000265500000000, 0.0075496500000000 ] - [ -0.0000146900000000, 0.0000512300000000, 0.0074863900000000 ] - [ -0.0000146600000000, 0.0000084600000000, 0.0075473200000000 ] - [ 0.0000146600000000, 0.0000084600000000, 0.0075473200000000 ] - [ 0.0000146900000000, 0.0000512300000000, 0.0074863900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075068100000000 ] - [ 0.0000682800000000, 0.0000460500000000, 0.0075033900000000 ] - [ 0.0000000000000000, 0.0000040800000000, 0.0075661600000000 ] - [ -0.0000682800000000, 0.0000460500000000, 0.0075033900000000 ] - [ -0.0000740200000000, 0.0000361100000000, 0.0075033900000000 ] - [ 0.0000740200000000, 0.0000361100000000, 0.0075033900000000 ] - [ 0.0000189200000000, 0.0000109200000000, 0.0075647400000000 ] - [ -0.0000189200000000, 0.0000109200000000, 0.0075647400000000 ] - [ -0.0000035300000000, -0.0000020400000000, 0.0075661600000000 ] - [ 0.0000000000000000, 0.0000156600000000, 0.0075671600000000 ] - [ 0.0000035300000000, -0.0000020400000000, 0.0075661600000000 ] - [ 0.0000000000000000, -0.0000218500000000, 0.0075647400000000 ] - [ -0.0000057400000000, -0.0000821600000000, 0.0075033900000000 ] - [ 0.0000135600000000, -0.0000078300000000, 0.0075671600000000 ] - [ -0.0000135600000000, -0.0000078300000000, 0.0075671600000000 ] - [ 0.0000057400000000, -0.0000821600000000, 0.0075033900000000 ] - [ 0.0003614900000000, -0.0002087000000000, -0.0080948300000000 ] - [ 0.0000423500000000, -0.0000023600000000, -0.0076162000000000 ] - [ -0.0000423500000000, -0.0000023600000000, -0.0076162000000000 ] - [ -0.0003614900000000, -0.0002087000000000, -0.0080948300000000 ] - [ 0.0000000000000000, 0.0004174100000000, -0.0080948300000000 ] - [ 0.0000343400000000, 0.0000198300000000, -0.0076229200000000 ] - [ 0.0000000000000000, 0.0000047100000000, -0.0076124900000000 ] - [ -0.0000343400000000, 0.0000198300000000, -0.0076229200000000 ] - [ -0.0000191300000000, 0.0000378600000000, -0.0076162000000000 ] - [ 0.0000191300000000, 0.0000378600000000, -0.0076162000000000 ] - [ 0.0000040800000000, -0.0000023600000000, -0.0076124900000000 ] - [ -0.0000040800000000, -0.0000023600000000, -0.0076124900000000 ] - [ 0.0000232200000000, -0.0000355000000000, -0.0076162000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076087100000000 ] - [ -0.0000232200000000, -0.0000355000000000, -0.0076162000000000 ] - [ 0.0000000000000000, -0.0000396500000000, -0.0076229200000000 ] - [ -0.0032225900000000, 0.0018605600000000, -0.0110222900000000 ] - [ -0.0000887000000000, -0.0000426400000000, -0.0073824400000000 ] - [ 0.0000887000000000, -0.0000426400000000, -0.0073824400000000 ] - [ 0.0032225900000000, 0.0018605600000000, -0.0110222900000000 ] - [ 0.0000000000000000, -0.0037211200000000, -0.0110222900000000 ] - [ -0.0001365400000000, -0.0000788300000000, -0.0073678400000000 ] - [ 0.0000000000000000, -0.0000147700000000, -0.0074955200000000 ] - [ 0.0001365400000000, -0.0000788300000000, -0.0073678400000000 ] - [ 0.0000812700000000, -0.0000555000000000, -0.0073824400000000 ] - [ -0.0000812700000000, -0.0000555000000000, -0.0073824400000000 ] - [ -0.0000127900000000, 0.0000073900000000, -0.0074955200000000 ] - [ 0.0000127900000000, 0.0000073900000000, -0.0074955200000000 ] - [ -0.0000074300000000, 0.0000981400000000, -0.0073824400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075130500000000 ] - [ 0.0000074300000000, 0.0000981400000000, -0.0073824400000000 ] - [ 0.0000000000000000, 0.0001576600000000, -0.0073678400000000 ] - [ -0.0000212500000000, 0.0000122700000000, -0.0076713000000000 ] - [ -0.0000238700000000, 0.0000154300000000, -0.0076367400000000 ] - [ 0.0000238700000000, 0.0000154300000000, -0.0076367400000000 ] - [ 0.0000212500000000, 0.0000122700000000, -0.0076713000000000 ] - [ 0.0000000000000000, -0.0000245400000000, -0.0076713000000000 ] - [ -0.0000225900000000, -0.0000130400000000, -0.0076663200000000 ] - [ 0.0000000000000000, -0.0000025900000000, -0.0076169100000000 ] - [ 0.0000225900000000, -0.0000130400000000, -0.0076663200000000 ] - [ -0.0000014300000000, -0.0000283800000000, -0.0076367400000000 ] - [ 0.0000014300000000, -0.0000283800000000, -0.0076367400000000 ] - [ -0.0000022400000000, 0.0000012900000000, -0.0076169100000000 ] - [ 0.0000022400000000, 0.0000012900000000, -0.0076169100000000 ] - [ -0.0000253000000000, 0.0000129500000000, -0.0076367400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076214900000000 ] - [ 0.0000253000000000, 0.0000129500000000, -0.0076367400000000 ] - [ 0.0000000000000000, 0.0000260800000000, -0.0076663200000000 ]