# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc064c2d-8213-4676-ba80-e87d90d5e9a4/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 PrBr3 / P6_3/m (176) / materials id 23221](https://mdr.nims.go.jp/datasets/c6979d4f-20e6-4fde-a463-7186983259e7) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.895072570000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.947536280000000, 6.837333410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.379041180000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.914418440000000, 0.614736870000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.299681560000000, 0.914418440000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.085581560000000, 0.385263130000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.700318440000000, 0.085581560000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.385263130000000, 0.299681560000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.614736870000000, 0.700318440000000, 0.250000000000000 ] mass: 79.904000 - symbol: Pr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.126661280420793, 0.073127924257877, 0.000000000000000 ] # a* - [ 0.000000000185250, 0.146255848701004, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.228360492376096 ] # c*unit_cell: lattice: - [ 7.895072570000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.947536280000000, 6.837333410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.379041180000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.914418440000000, 0.614736870000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.299681560000000, 0.914418440000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.085581560000000, 0.385263130000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.700318440000000, 0.085581560000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.385263130000000, 0.299681560000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.614736870000000, 0.700318440000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 8supercell: lattice: - [ 15.790145140000000, -0.000000020000000, 0.000000000000000 ] # a - [ -7.895072560000000, 13.674666820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.516164719999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.457209220000000, 0.307368435000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.957209220000000, 0.307368435000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.457209220000000, 0.807368435000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.957209220000000, 0.807368435000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.457209220000000, 0.307368435000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.957209220000000, 0.307368435000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.457209220000000, 0.807368435000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.957209220000000, 0.807368435000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.457209220000000, 0.307368435000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.957209220000000, 0.307368435000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.457209220000000, 0.807368435000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.957209220000000, 0.807368435000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.457209220000000, 0.307368435000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.957209220000000, 0.307368435000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 15 coordinates: [ 0.457209220000000, 0.807368435000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 16 coordinates: [ 0.957209220000000, 0.807368435000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 17 coordinates: [ 0.149840780000000, 0.457209220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.649840780000000, 0.457209220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.149840780000000, 0.957209220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.649840780000000, 0.957209220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.149840780000000, 0.457209220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 22 coordinates: [ 0.649840780000000, 0.457209220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 23 coordinates: [ 0.149840780000000, 0.957209220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.649840780000000, 0.957209220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 25 coordinates: [ 0.149840780000000, 0.457209220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 26 coordinates: [ 0.649840780000000, 0.457209220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 27 coordinates: [ 0.149840780000000, 0.957209220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 28 coordinates: [ 0.649840780000000, 0.957209220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 29 coordinates: [ 0.149840780000000, 0.457209220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.649840780000000, 0.457209220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 31 coordinates: [ 0.149840780000000, 0.957209220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 32 coordinates: [ 0.649840780000000, 0.957209220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 33 coordinates: [ 0.042790780000000, 0.192631565000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.542790780000000, 0.192631565000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.042790780000000, 0.692631565000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.542790780000000, 0.692631565000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.042790780000000, 0.192631565000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.542790780000000, 0.192631565000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.042790780000000, 0.692631565000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.542790780000000, 0.692631565000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.042790780000000, 0.192631565000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.542790780000000, 0.192631565000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.042790780000000, 0.692631565000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.542790780000000, 0.692631565000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.042790780000000, 0.192631565000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.542790780000000, 0.192631565000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.042790780000000, 0.692631565000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.542790780000000, 0.692631565000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.350159220000000, 0.042790780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.850159220000000, 0.042790780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.350159220000000, 0.542790780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.850159220000000, 0.542790780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.350159220000000, 0.042790780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.850159220000000, 0.042790780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.350159220000000, 0.542790780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.850159220000000, 0.542790780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.350159220000000, 0.042790780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.850159220000000, 0.042790780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.350159220000000, 0.542790780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.850159220000000, 0.542790780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.350159220000000, 0.042790780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 62 coordinates: [ 0.850159220000000, 0.042790780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 63 coordinates: [ 0.350159220000000, 0.542790780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 64 coordinates: [ 0.850159220000000, 0.542790780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 65 coordinates: [ 0.192631565000000, 0.149840780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.692631565000000, 0.149840780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.192631565000000, 0.649840780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.692631565000000, 0.649840780000000, 0.187500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.192631565000000, 0.149840780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.692631565000000, 0.149840780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.192631565000000, 0.649840780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.692631565000000, 0.649840780000000, 0.437500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.192631565000000, 0.149840780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.692631565000000, 0.149840780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.192631565000000, 0.649840780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.692631565000000, 0.649840780000000, 0.687500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.192631565000000, 0.149840780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.692631565000000, 0.149840780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.192631565000000, 0.649840780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.692631565000000, 0.649840780000000, 0.937500000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 81 coordinates: [ 0.307368435000000, 0.350159220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.807368435000000, 0.350159220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.307368435000000, 0.850159220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.807368435000000, 0.850159220000000, 0.062500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.307368435000000, 0.350159220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.807368435000000, 0.350159220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.307368435000000, 0.850159220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.807368435000000, 0.850159220000000, 0.312500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.307368435000000, 0.350159220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 90 coordinates: [ 0.807368435000000, 0.350159220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.307368435000000, 0.850159220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.807368435000000, 0.850159220000000, 0.562500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.307368435000000, 0.350159220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.807368435000000, 0.350159220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.307368435000000, 0.850159220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.807368435000000, 0.850159220000000, 0.812500000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Pr # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 113born_effective_charge:- # 1 (Br) - [ -1.435722590000000, -0.501638980000000, 0.000000000000000 ] - [ -0.454940680000000, -0.919686710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453024870000000 ]- # 2 (Br) - [ -0.634484536813712, -0.007654326470449, 0.000000000000000 ] - [ 0.039043975159266, -1.720924763186288, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453024870000000 ]- # 3 (Br) - [ -1.435722590000000, -0.501638980000000, 0.000000000000000 ] - [ -0.454940680000000, -0.919686710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453024870000000 ]- # 4 (Br) - [ -0.634484536813712, -0.007654326470449, 0.000000000000000 ] - [ 0.039043975159266, -1.720924763186288, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453024870000000 ]- # 5 (Br) - [ -1.462906823148789, 0.439245854989799, 0.000000000000000 ] - [ 0.485944156430834, -0.892502476851211, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453024870000000 ]- # 6 (Br) - [ -1.462906823148789, 0.439245854989799, 0.000000000000000 ] - [ 0.485944156430834, -0.892502476851211, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453024870000000 ]- # 7 (Pr) - [ 3.533113950000000, 0.070047440000000, 0.000000000000000 ] - [ -0.070047440000000, 3.533113950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.359074600000000 ]- # 8 (Pr) - [ 3.533113950000000, 0.070047440000000, 0.000000000000000 ] - [ -0.070047440000000, 3.533113950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.359074600000000 ]dielectric_constant: - [ 4.584812950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.584812950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.010146910000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000126661, 0.0000000000000000 ] forces: - [ -0.0434934100000000, -0.0101963200000000, 0.0000000000000000 ] - [ -0.0012528300000000, -0.0042897700000000, 0.0000000000000000 ] - [ -0.0017573000000000, -0.0045038400000000, 0.0000000000000000 ] - [ -0.0015131000000000, -0.0041283200000000, 0.0000000000000000 ] - [ -0.0021471000000000, -0.0047662700000000, -0.0002193200000000 ] - [ -0.0012900800000000, -0.0043351500000000, 0.0000555500000000 ] - [ -0.0017413000000000, -0.0044891600000000, -0.0000043400000000 ] - [ -0.0015385200000000, -0.0042595100000000, 0.0000514100000000 ] - [ -0.0018066000000000, -0.0044834500000000, 0.0000000000000000 ] - [ -0.0015357300000000, -0.0043516100000000, 0.0000000000000000 ] - [ -0.0017352200000000, -0.0044536500000000, 0.0000000000000000 ] - [ -0.0015891500000000, -0.0043414500000000, 0.0000000000000000 ] - [ -0.0021471000000000, -0.0047662700000000, 0.0002193200000000 ] - [ -0.0012900800000000, -0.0043351500000000, -0.0000555500000000 ] - [ -0.0017413000000000, -0.0044891600000000, 0.0000043400000000 ] - [ -0.0015385200000000, -0.0042595100000000, -0.0000514100000000 ] - [ 0.0031720800000000, -0.0038277600000000, 0.0000323900000000 ] - [ 0.0043617600000000, -0.0010804700000000, -0.0027812000000000 ] - [ 0.0030092000000000, -0.0031519700000000, -0.0000107500000000 ] - [ 0.0030307400000000, -0.0037532800000000, -0.0000324800000000 ] - [ 0.0031720800000000, -0.0038277600000000, -0.0000323900000000 ] - [ 0.0043617600000000, -0.0010804700000000, 0.0027812000000000 ] - [ 0.0030092000000000, -0.0031519700000000, 0.0000107500000000 ] - [ 0.0030307400000000, -0.0037532800000000, 0.0000324800000000 ] - [ 0.0030280300000000, -0.0037318400000000, -0.0001059000000000 ] - [ 0.0029182000000000, -0.0036225700000000, 0.0001188200000000 ] - [ 0.0029812100000000, -0.0035702700000000, -0.0000438500000000 ] - [ 0.0030051500000000, -0.0036968500000000, 0.0000304900000000 ] - [ 0.0030280300000000, -0.0037318400000000, 0.0001059000000000 ] - [ 0.0029182000000000, -0.0036225700000000, -0.0001188200000000 ] - [ 0.0029812100000000, -0.0035702700000000, 0.0000438500000000 ] - [ 0.0030051500000000, -0.0036968500000000, -0.0000304900000000 ] - [ 0.0020282300000000, 0.0044966200000000, 0.0000997400000000 ] - [ 0.0045016800000000, 0.0015672200000000, -0.0053291500000000 ] - [ 0.0018336200000000, 0.0046264100000000, -0.0000366400000000 ] - [ 0.0015545300000000, 0.0043330300000000, -0.0000096400000000 ] - [ 0.0020282300000000, 0.0044966200000000, -0.0000997400000000 ] - [ 0.0045016800000000, 0.0015672200000000, 0.0053291500000000 ] - [ 0.0018336200000000, 0.0046264100000000, 0.0000366400000000 ] - [ 0.0015545300000000, 0.0043330300000000, 0.0000096400000000 ] - [ 0.0018419400000000, 0.0045190800000000, -0.0001314800000000 ] - [ 0.0014851000000000, 0.0042973000000000, 0.0001029700000000 ] - [ 0.0017692100000000, 0.0045024600000000, 0.0000047000000000 ] - [ 0.0015779800000000, 0.0043542800000000, 0.0000068100000000 ] - [ 0.0018419400000000, 0.0045190800000000, 0.0001314800000000 ] - [ 0.0014851000000000, 0.0042973000000000, -0.0001029700000000 ] - [ 0.0017692100000000, 0.0045024600000000, -0.0000047000000000 ] - [ 0.0015779800000000, 0.0043542800000000, -0.0000068100000000 ] - [ -0.0036436000000000, 0.0034672700000000, 0.0000000000000000 ] - [ -0.0028293100000000, 0.0036102100000000, 0.0000000000000000 ] - [ -0.0029532500000000, 0.0033892800000000, 0.0000000000000000 ] - [ -0.0029582300000000, 0.0045895300000000, 0.0000000000000000 ] - [ -0.0035043700000000, 0.0041371800000000, -0.0008066100000000 ] - [ -0.0029070000000000, 0.0036381200000000, 0.0000297100000000 ] - [ -0.0029413200000000, 0.0034366500000000, -0.0000791200000000 ] - [ -0.0028804800000000, 0.0039189900000000, 0.0002805900000000 ] - [ -0.0030191300000000, 0.0036409700000000, 0.0000000000000000 ] - [ -0.0029526900000000, 0.0036472300000000, 0.0000000000000000 ] - [ -0.0029912300000000, 0.0035946300000000, 0.0000000000000000 ] - [ -0.0029861400000000, 0.0036798600000000, 0.0000000000000000 ] - [ -0.0035043700000000, 0.0041371800000000, 0.0008066100000000 ] - [ -0.0029070000000000, 0.0036381200000000, -0.0000297100000000 ] - [ -0.0029413200000000, 0.0034366500000000, 0.0000791200000000 ] - [ -0.0028804800000000, 0.0039189900000000, -0.0002805900000000 ] - [ 0.0100913600000000, 0.0044646100000000, 0.0000000000000000 ] - [ 0.0054130900000000, 0.0002429000000000, 0.0000000000000000 ] - [ 0.0046908700000000, 0.0007310500000000, 0.0000000000000000 ] - [ 0.0045365100000000, 0.0009349100000000, 0.0000000000000000 ] - [ 0.0047914200000000, 0.0006488300000000, -0.0003007900000000 ] - [ 0.0050442800000000, 0.0006558700000000, 0.0002801100000000 ] - [ 0.0046844200000000, 0.0007442000000000, -0.0000196500000000 ] - [ 0.0045607500000000, 0.0008952100000000, 0.0001138500000000 ] - [ 0.0046336400000000, 0.0007767600000000, 0.0000000000000000 ] - [ 0.0046750300000000, 0.0007425800000000, 0.0000000000000000 ] - [ 0.0046783900000000, 0.0007583700000000, 0.0000000000000000 ] - [ 0.0046125900000000, 0.0007946500000000, 0.0000000000000000 ] - [ 0.0047914200000000, 0.0006488300000000, 0.0003007900000000 ] - [ 0.0050442800000000, 0.0006558700000000, -0.0002801100000000 ] - [ 0.0046844200000000, 0.0007442000000000, 0.0000196500000000 ] - [ 0.0045607500000000, 0.0008952100000000, -0.0001138500000000 ] - [ -0.0000538400000000, -0.0014244900000000, 0.0039712300000000 ] - [ -0.0041508000000000, -0.0009799400000000, -0.0013654200000000 ] - [ -0.0046796100000000, -0.0007043800000000, 0.0000292900000000 ] - [ -0.0046984000000000, -0.0007097800000000, -0.0000244300000000 ] - [ -0.0000538400000000, -0.0014244900000000, -0.0039712300000000 ] - [ -0.0041508000000000, -0.0009799400000000, 0.0013654200000000 ] - [ -0.0046796100000000, -0.0007043800000000, -0.0000292900000000 ] - [ -0.0046984000000000, -0.0007097800000000, 0.0000244300000000 ] - [ -0.0046973600000000, -0.0007760300000000, -0.0001153000000000 ] - [ -0.0045712300000000, -0.0007901600000000, 0.0001283800000000 ] - [ -0.0046606800000000, -0.0007070500000000, -0.0000581100000000 ] - [ -0.0046671600000000, -0.0007328400000000, 0.0000318700000000 ] - [ -0.0046973600000000, -0.0007760300000000, 0.0001153000000000 ] - [ -0.0045712300000000, -0.0007901600000000, -0.0001283800000000 ] - [ -0.0046606800000000, -0.0007070500000000, 0.0000581100000000 ] - [ -0.0046671600000000, -0.0007328400000000, -0.0000318700000000 ] - [ -0.0013551800000000, 0.0007773000000000, 0.0000000000000000 ] - [ 0.0113028900000000, -0.0000597000000000, 0.0000000000000000 ] - [ -0.0000391300000000, -0.0005486600000000, 0.0000000000000000 ] - [ 0.0001556100000000, 0.0000111800000000, 0.0000000000000000 ] - [ -0.0007204100000000, -0.0000468800000000, 0.0008011300000000 ] - [ 0.0002430400000000, -0.0002021700000000, -0.0014456700000000 ] - [ -0.0001278100000000, -0.0004060800000000, 0.0001510000000000 ] - [ 0.0001347700000000, 0.0000228100000000, -0.0000708600000000 ] - [ -0.0001136700000000, -0.0000084700000000, 0.0000000000000000 ] - [ 0.0001300100000000, 0.0000645400000000, 0.0000000000000000 ] - [ -0.0001130000000000, -0.0001008500000000, 0.0000000000000000 ] - [ 0.0000897900000000, 0.0000341300000000, 0.0000000000000000 ] - [ -0.0007204100000000, -0.0000468800000000, -0.0008011300000000 ] - [ 0.0002430400000000, -0.0002021700000000, 0.0014456700000000 ] - [ -0.0001278100000000, -0.0004060800000000, -0.0001510000000000 ] - [ 0.0001347700000000, 0.0000228100000000, 0.0000708600000000 ] - [ 0.0044124000000000, 0.0021396800000000, 0.0002387900000000 ] - [ -0.0010503500000000, 0.0002330100000000, 0.0001853600000000 ] - [ 0.0000625600000000, 0.0002909500000000, -0.0000254200000000 ] - [ -0.0001397000000000, -0.0009870700000000, 0.0001387300000000 ] - [ 0.0044124000000000, 0.0021396800000000, -0.0002387900000000 ] - [ -0.0010503500000000, 0.0002330100000000, -0.0001853600000000 ] - [ 0.0000625600000000, 0.0002909500000000, 0.0000254200000000 ] - [ -0.0001397000000000, -0.0009870700000000, -0.0001387300000000 ] - [ 0.0002819800000000, 0.0001515000000000, 0.0003173800000000 ] - [ -0.0003563400000000, -0.0000127900000000, -0.0001888200000000 ] - [ 0.0000639100000000, 0.0001244200000000, 0.0000759200000000 ] - [ -0.0000402900000000, -0.0002120500000000, -0.0002087100000000 ] - [ 0.0002819800000000, 0.0001515000000000, -0.0003173800000000 ] - [ -0.0003563400000000, -0.0000127900000000, 0.0001888200000000 ] - [ 0.0000639100000000, 0.0001244200000000, -0.0000759200000000 ] - [ -0.0000402900000000, -0.0002120500000000, 0.0002087100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000126661, 0.0000000000000000 ] forces: - [ 0.0395028900000000, 0.0013632200000000, 0.0000000000000000 ] - [ -0.0020700800000000, -0.0045286400000000, 0.0000000000000000 ] - [ -0.0015696600000000, -0.0043168700000000, 0.0000000000000000 ] - [ -0.0018110600000000, -0.0046873400000000, 0.0000000000000000 ] - [ -0.0011837200000000, -0.0040550500000000, 0.0002155600000000 ] - [ -0.0020347400000000, -0.0044838800000000, -0.0000548900000000 ] - [ -0.0015854100000000, -0.0043308800000000, 0.0000036000000000 ] - [ -0.0017866200000000, -0.0045578100000000, -0.0000515200000000 ] - [ -0.0015211600000000, -0.0043354400000000, 0.0000000000000000 ] - [ -0.0017894400000000, -0.0044684400000000, 0.0000000000000000 ] - [ -0.0015913100000000, -0.0043663000000000, 0.0000000000000000 ] - [ -0.0017366100000000, -0.0044761600000000, 0.0000000000000000 ] - [ -0.0011837200000000, -0.0040550500000000, -0.0002155600000000 ] - [ -0.0020347400000000, -0.0044838800000000, 0.0000548900000000 ] - [ -0.0015854100000000, -0.0043308800000000, -0.0000036000000000 ] - [ -0.0017866200000000, -0.0045578100000000, 0.0000515200000000 ] - [ 0.0028069500000000, -0.0034638300000000, -0.0000309300000000 ] - [ 0.0016284200000000, -0.0061779800000000, 0.0027438900000000 ] - [ 0.0029688600000000, -0.0041305200000000, 0.0000124900000000 ] - [ 0.0029470100000000, -0.0035387300000000, 0.0000321600000000 ] - [ 0.0028069500000000, -0.0034638300000000, 0.0000309300000000 ] - [ 0.0016284200000000, -0.0061779800000000, -0.0027438900000000 ] - [ 0.0029688600000000, -0.0041305200000000, -0.0000124900000000 ] - [ 0.0029470100000000, -0.0035387300000000, -0.0000321600000000 ] - [ 0.0029494000000000, -0.0035589400000000, 0.0001062300000000 ] - [ 0.0030580500000000, -0.0036684200000000, -0.0001183600000000 ] - [ 0.0029950100000000, -0.0037195700000000, 0.0000431900000000 ] - [ 0.0029721700000000, -0.0035942900000000, -0.0000305600000000 ] - [ 0.0029494000000000, -0.0035589400000000, -0.0001062300000000 ] - [ 0.0030580500000000, -0.0036684200000000, 0.0001183600000000 ] - [ 0.0029950100000000, -0.0037195700000000, -0.0000431900000000 ] - [ 0.0029721700000000, -0.0035942900000000, 0.0000305600000000 ] - [ 0.0013026700000000, 0.0043240800000000, -0.0000985900000000 ] - [ -0.0011378200000000, 0.0072125600000000, 0.0052606000000000 ] - [ 0.0014944300000000, 0.0041959000000000, 0.0000374200000000 ] - [ 0.0017714100000000, 0.0044855100000000, 0.0000099200000000 ] - [ 0.0013026700000000, 0.0043240800000000, 0.0000985900000000 ] - [ -0.0011378200000000, 0.0072125600000000, -0.0052606000000000 ] - [ 0.0014944300000000, 0.0041959000000000, -0.0000374200000000 ] - [ 0.0017714100000000, 0.0044855100000000, -0.0000099200000000 ] - [ 0.0014859800000000, 0.0042989400000000, 0.0001320000000000 ] - [ 0.0018389300000000, 0.0045218200000000, -0.0001026800000000 ] - [ 0.0015576800000000, 0.0043180500000000, -0.0000050200000000 ] - [ 0.0017481700000000, 0.0044640800000000, -0.0000070600000000 ] - [ 0.0014859800000000, 0.0042989400000000, -0.0001320000000000 ] - [ 0.0018389300000000, 0.0045218200000000, 0.0001026800000000 ] - [ 0.0015576800000000, 0.0043180500000000, 0.0000050200000000 ] - [ 0.0017481700000000, 0.0044640800000000, 0.0000070600000000 ] - [ -0.0023332600000000, 0.0038619900000000, 0.0000000000000000 ] - [ -0.0031461800000000, 0.0036803400000000, 0.0000000000000000 ] - [ -0.0030227200000000, 0.0038995500000000, 0.0000000000000000 ] - [ -0.0030197900000000, 0.0027124400000000, 0.0000000000000000 ] - [ -0.0024727700000000, 0.0031549200000000, 0.0008047100000000 ] - [ -0.0030687900000000, 0.0036526200000000, -0.0000296900000000 ] - [ -0.0030349900000000, 0.0038543100000000, 0.0000783700000000 ] - [ -0.0030957800000000, 0.0033740000000000, -0.0002781200000000 ] - [ -0.0029580700000000, 0.0036502000000000, 0.0000000000000000 ] - [ -0.0030230900000000, 0.0036438900000000, 0.0000000000000000 ] - [ -0.0029850400000000, 0.0036956500000000, 0.0000000000000000 ] - [ -0.0029907800000000, 0.0036109700000000, 0.0000000000000000 ] - [ -0.0024727700000000, 0.0031549200000000, -0.0008047100000000 ] - [ -0.0030687900000000, 0.0036526200000000, 0.0000296900000000 ] - [ -0.0030349900000000, 0.0038543100000000, -0.0000783700000000 ] - [ -0.0030957800000000, 0.0033740000000000, 0.0002781200000000 ] - [ -0.0008822300000000, -0.0030213100000000, 0.0000000000000000 ] - [ 0.0038960800000000, 0.0012809600000000, 0.0000000000000000 ] - [ 0.0046109700000000, 0.0007989500000000, 0.0000000000000000 ] - [ 0.0047639400000000, 0.0005970300000000, 0.0000000000000000 ] - [ 0.0045177600000000, 0.0008789900000000, 0.0002911200000000 ] - [ 0.0042589000000000, 0.0008732200000000, -0.0002786400000000 ] - [ 0.0046175400000000, 0.0007857000000000, 0.0000185200000000 ] - [ 0.0047399000000000, 0.0006360800000000, -0.0001130200000000 ] - [ 0.0046692000000000, 0.0007537200000000, 0.0000000000000000 ] - [ 0.0046270700000000, 0.0007876900000000, 0.0000000000000000 ] - [ 0.0046224600000000, 0.0007710200000000, 0.0000000000000000 ] - [ 0.0046884100000000, 0.0007351100000000, 0.0000000000000000 ] - [ 0.0045177600000000, 0.0008789900000000, -0.0002911200000000 ] - [ 0.0042589000000000, 0.0008732200000000, 0.0002786400000000 ] - [ 0.0046175400000000, 0.0007857000000000, -0.0000185200000000 ] - [ 0.0047399000000000, 0.0006360800000000, 0.0001130200000000 ] - [ -0.0093148300000000, -0.0000938500000000, -0.0040556500000000 ] - [ -0.0051476300000000, -0.0005523500000000, 0.0013468800000000 ] - [ -0.0046234000000000, -0.0008239300000000, -0.0000270300000000 ] - [ -0.0046033000000000, -0.0008198800000000, 0.0000242800000000 ] - [ -0.0093148300000000, -0.0000938500000000, 0.0040556500000000 ] - [ -0.0051476300000000, -0.0005523500000000, -0.0013468800000000 ] - [ -0.0046234000000000, -0.0008239300000000, 0.0000270300000000 ] - [ -0.0046033000000000, -0.0008198800000000, -0.0000242800000000 ] - [ -0.0046030400000000, -0.0007545900000000, 0.0001149600000000 ] - [ -0.0047300900000000, -0.0007393900000000, -0.0001275900000000 ] - [ -0.0046412500000000, -0.0008223400000000, 0.0000573800000000 ] - [ -0.0046340500000000, -0.0007966600000000, -0.0000319300000000 ] - [ -0.0046030400000000, -0.0007545900000000, -0.0001149600000000 ] - [ -0.0047300900000000, -0.0007393900000000, 0.0001275900000000 ] - [ -0.0046412500000000, -0.0008223400000000, -0.0000573800000000 ] - [ -0.0046340500000000, -0.0007966600000000, 0.0000319300000000 ] - [ 0.0013369200000000, -0.0007809400000000, 0.0000000000000000 ] - [ -0.0105524200000000, 0.0001460700000000, 0.0000000000000000 ] - [ 0.0000346600000000, 0.0005345700000000, 0.0000000000000000 ] - [ -0.0001526400000000, -0.0000105800000000, 0.0000000000000000 ] - [ 0.0007165600000000, 0.0000502800000000, -0.0007980600000000 ] - [ -0.0002344500000000, 0.0002042900000000, 0.0014374100000000 ] - [ 0.0001277200000000, 0.0004022700000000, -0.0001484700000000 ] - [ -0.0001334600000000, -0.0000217600000000, 0.0000690300000000 ] - [ 0.0001126600000000, 0.0000084900000000, 0.0000000000000000 ] - [ -0.0001275900000000, -0.0000638300000000, 0.0000000000000000 ] - [ 0.0001131700000000, 0.0000995700000000, 0.0000000000000000 ] - [ -0.0000887200000000, -0.0000325800000000, 0.0000000000000000 ] - [ 0.0007165600000000, 0.0000502800000000, 0.0007980600000000 ] - [ -0.0002344500000000, 0.0002042900000000, -0.0014374100000000 ] - [ 0.0001277200000000, 0.0004022700000000, 0.0001484700000000 ] - [ -0.0001334600000000, -0.0000217600000000, -0.0000690300000000 ] - [ -0.0044118900000000, -0.0021595500000000, -0.0002900100000000 ] - [ 0.0010418000000000, -0.0002297200000000, -0.0001832900000000 ] - [ -0.0000607500000000, -0.0002902100000000, 0.0000237400000000 ] - [ 0.0001386400000000, 0.0009771400000000, -0.0001379000000000 ] - [ -0.0044118900000000, -0.0021595500000000, 0.0002900100000000 ] - [ 0.0010418000000000, -0.0002297200000000, 0.0001832900000000 ] - [ -0.0000607500000000, -0.0002902100000000, -0.0000237400000000 ] - [ 0.0001386400000000, 0.0009771400000000, 0.0001379000000000 ] - [ -0.0002802800000000, -0.0001519500000000, -0.0003134100000000 ] - [ 0.0003538400000000, 0.0000137600000000, 0.0001856200000000 ] - [ -0.0000625500000000, -0.0001241200000000, -0.0000758700000000 ] - [ 0.0000405100000000, 0.0002101700000000, 0.0002074400000000 ] - [ -0.0002802800000000, -0.0001519500000000, 0.0003134100000000 ] - [ 0.0003538400000000, 0.0000137600000000, -0.0001856200000000 ] - [ -0.0000625500000000, -0.0001241200000000, 0.0000758700000000 ] - [ 0.0000405100000000, 0.0002101700000000, -0.0002074400000000 ]- atom: 1 displacement: [ -0.0049999999954376, 0.0086602540404785, 0.0000000000000000 ] forces: - [ 0.0140772000000000, -0.0347190400000000, 0.0000000000000000 ] - [ -0.0017647300000000, -0.0044539000000000, 0.0000000000000000 ] - [ -0.0016976800000000, -0.0043680600000000, 0.0000000000000000 ] - [ -0.0014963300000000, -0.0043493800000000, 0.0000000000000000 ] - [ -0.0017310900000000, -0.0046135000000000, -0.0001021300000000 ] - [ -0.0017857900000000, -0.0044668800000000, 0.0000034100000000 ] - [ -0.0016927800000000, -0.0043739800000000, -0.0000018900000000 ] - [ -0.0015966000000000, -0.0043637100000000, 0.0000233500000000 ] - [ -0.0016565600000000, -0.0044359200000000, 0.0000000000000000 ] - [ -0.0016765900000000, -0.0044448600000000, 0.0000000000000000 ] - [ -0.0016654600000000, -0.0043947400000000, 0.0000000000000000 ] - [ -0.0016424000000000, -0.0043920200000000, 0.0000000000000000 ] - [ -0.0017310900000000, -0.0046135000000000, 0.0001021300000000 ] - [ -0.0017857900000000, -0.0044668800000000, -0.0000034100000000 ] - [ -0.0016927800000000, -0.0043739800000000, 0.0000018900000000 ] - [ -0.0015966000000000, -0.0043637100000000, -0.0000233500000000 ] - [ 0.0028870300000000, -0.0035435100000000, -0.0000041100000000 ] - [ 0.0047697400000000, -0.0026657500000000, -0.0016043000000000 ] - [ 0.0029975500000000, -0.0035728000000000, 0.0000289900000000 ] - [ 0.0029647700000000, -0.0036048500000000, -0.0000079800000000 ] - [ 0.0028870300000000, -0.0035435100000000, 0.0000041100000000 ] - [ 0.0047697400000000, -0.0026657500000000, 0.0016043000000000 ] - [ 0.0029975500000000, -0.0035728000000000, -0.0000289900000000 ] - [ 0.0029647700000000, -0.0036048500000000, 0.0000079800000000 ] - [ 0.0029706900000000, -0.0035830000000000, 0.0000634200000000 ] - [ 0.0030084100000000, -0.0036957500000000, -0.0000106500000000 ] - [ 0.0030018700000000, -0.0036327100000000, -0.0000302600000000 ] - [ 0.0029735500000000, -0.0036148700000000, -0.0000003300000000 ] - [ 0.0029706900000000, -0.0035830000000000, -0.0000634200000000 ] - [ 0.0030084100000000, -0.0036957500000000, 0.0000106500000000 ] - [ 0.0030018700000000, -0.0036327100000000, 0.0000302600000000 ] - [ 0.0029735500000000, -0.0036148700000000, 0.0000003300000000 ] - [ 0.0015569300000000, 0.0043423900000000, -0.0000078700000000 ] - [ -0.0021660100000000, 0.0059875600000000, 0.0047641900000000 ] - [ 0.0017652000000000, 0.0045024000000000, 0.0001075600000000 ] - [ 0.0016518600000000, 0.0044489300000000, -0.0000079900000000 ] - [ 0.0015569300000000, 0.0043423900000000, 0.0000078700000000 ] - [ -0.0021660100000000, 0.0059875600000000, -0.0047641900000000 ] - [ 0.0017652000000000, 0.0045024000000000, -0.0001075600000000 ] - [ 0.0016518600000000, 0.0044489300000000, 0.0000079900000000 ] - [ 0.0016703100000000, 0.0043221300000000, 0.0000423700000000 ] - [ 0.0016543500000000, 0.0043640300000000, -0.0000083800000000 ] - [ 0.0016909400000000, 0.0044499600000000, -0.0000042600000000 ] - [ 0.0016588700000000, 0.0044291300000000, 0.0000104400000000 ] - [ 0.0016703100000000, 0.0043221300000000, -0.0000423700000000 ] - [ 0.0016543500000000, 0.0043640300000000, 0.0000083800000000 ] - [ 0.0016909400000000, 0.0044499600000000, 0.0000042600000000 ] - [ 0.0016588700000000, 0.0044291300000000, -0.0000104400000000 ] - [ -0.0024530700000000, 0.0101759700000000, 0.0000000000000000 ] - [ -0.0030271000000000, 0.0036578800000000, 0.0000000000000000 ] - [ -0.0030199200000000, 0.0037682300000000, 0.0000000000000000 ] - [ -0.0028892700000000, 0.0035068100000000, 0.0000000000000000 ] - [ -0.0030814500000000, 0.0036659100000000, -0.0000928300000000 ] - [ -0.0030194300000000, 0.0036633900000000, 0.0000157000000000 ] - [ -0.0030219600000000, 0.0037440800000000, 0.0000304400000000 ] - [ -0.0028520200000000, 0.0036859400000000, 0.0001892400000000 ] - [ -0.0029828800000000, 0.0036447300000000, 0.0000000000000000 ] - [ -0.0030038500000000, 0.0036650800000000, 0.0000000000000000 ] - [ -0.0029852900000000, 0.0036527600000000, 0.0000000000000000 ] - [ -0.0029808600000000, 0.0036329800000000, 0.0000000000000000 ] - [ -0.0030814500000000, 0.0036659100000000, 0.0000928300000000 ] - [ -0.0030194300000000, 0.0036633900000000, -0.0000157000000000 ] - [ -0.0030219600000000, 0.0037440800000000, -0.0000304400000000 ] - [ -0.0028520200000000, 0.0036859400000000, -0.0001892400000000 ] - [ 0.0047779300000000, 0.0000796200000000, 0.0000000000000000 ] - [ 0.0045194900000000, 0.0007256600000000, 0.0000000000000000 ] - [ 0.0045311900000000, 0.0008787100000000, 0.0000000000000000 ] - [ 0.0046480100000000, 0.0008026900000000, 0.0000000000000000 ] - [ 0.0052591400000000, 0.0005201300000000, -0.0004842800000000 ] - [ 0.0044076200000000, 0.0007484900000000, -0.0001628800000000 ] - [ 0.0046014300000000, 0.0008295100000000, -0.0000280900000000 ] - [ 0.0046382800000000, 0.0008111500000000, 0.0000409200000000 ] - [ 0.0046761600000000, 0.0007445200000000, 0.0000000000000000 ] - [ 0.0046413600000000, 0.0007617500000000, 0.0000000000000000 ] - [ 0.0046314700000000, 0.0007942400000000, 0.0000000000000000 ] - [ 0.0046521000000000, 0.0007607800000000, 0.0000000000000000 ] - [ 0.0052591400000000, 0.0005201300000000, 0.0004842800000000 ] - [ 0.0044076200000000, 0.0007484900000000, 0.0001628800000000 ] - [ 0.0046014300000000, 0.0008295100000000, 0.0000280900000000 ] - [ 0.0046382800000000, 0.0008111500000000, -0.0000409200000000 ] - [ -0.0078136000000000, -0.0010047200000000, -0.0027816900000000 ] - [ -0.0046814200000000, -0.0007573900000000, 0.0001799500000000 ] - [ -0.0047333000000000, -0.0006000200000000, 0.0001767900000000 ] - [ -0.0046701200000000, -0.0007272200000000, -0.0000162800000000 ] - [ -0.0078136000000000, -0.0010047200000000, 0.0027816900000000 ] - [ -0.0046814200000000, -0.0007573900000000, -0.0001799500000000 ] - [ -0.0047333000000000, -0.0006000200000000, -0.0001767900000000 ] - [ -0.0046701200000000, -0.0007272200000000, 0.0000162800000000 ] - [ -0.0046015500000000, -0.0008164000000000, 0.0000400900000000 ] - [ -0.0046586500000000, -0.0007760700000000, -0.0000071200000000 ] - [ -0.0046733800000000, -0.0007308200000000, -0.0000293200000000 ] - [ -0.0046529000000000, -0.0007466300000000, 0.0000166200000000 ] - [ -0.0046015500000000, -0.0008164000000000, -0.0000400900000000 ] - [ -0.0046586500000000, -0.0007760700000000, 0.0000071200000000 ] - [ -0.0046733800000000, -0.0007308200000000, 0.0000293200000000 ] - [ -0.0046529000000000, -0.0007466300000000, -0.0000166200000000 ] - [ 0.0004478400000000, 0.0000477100000000, 0.0000000000000000 ] - [ -0.0084496400000000, 0.0015807500000000, 0.0000000000000000 ] - [ -0.0006449800000000, -0.0009937100000000, 0.0000000000000000 ] - [ 0.0001081500000000, -0.0001497300000000, 0.0000000000000000 ] - [ 0.0002538400000000, 0.0002603100000000, -0.0005367400000000 ] - [ -0.0001383300000000, 0.0009994000000000, 0.0000875600000000 ] - [ -0.0000861500000000, -0.0001723700000000, 0.0001923800000000 ] - [ 0.0000554700000000, -0.0000992300000000, -0.0000376900000000 ] - [ -0.0000005400000000, 0.0000574900000000, 0.0000000000000000 ] - [ 0.0000030400000000, 0.0000662600000000, 0.0000000000000000 ] - [ -0.0000090100000000, -0.0000631700000000, 0.0000000000000000 ] - [ 0.0000141800000000, -0.0000351000000000, 0.0000000000000000 ] - [ 0.0002538400000000, 0.0002603100000000, 0.0005367400000000 ] - [ -0.0001383300000000, 0.0009994000000000, -0.0000875600000000 ] - [ -0.0000861500000000, -0.0001723700000000, -0.0001923800000000 ] - [ 0.0000554700000000, -0.0000992300000000, 0.0000376900000000 ] - [ 0.0010477400000000, 0.0090092100000000, 0.0068368500000000 ] - [ 0.0002576900000000, 0.0000262100000000, 0.0000313300000000 ] - [ 0.0002077200000000, -0.0003083100000000, 0.0000389100000000 ] - [ -0.0002710400000000, -0.0004818800000000, -0.0000872600000000 ] - [ 0.0010477400000000, 0.0090092100000000, -0.0068368500000000 ] - [ 0.0002576900000000, 0.0000262100000000, -0.0000313300000000 ] - [ 0.0002077200000000, -0.0003083100000000, -0.0000389100000000 ] - [ -0.0002710400000000, -0.0004818800000000, 0.0000872600000000 ] - [ 0.0000081400000000, 0.0001539400000000, 0.0001180400000000 ] - [ 0.0000968400000000, 0.0000270600000000, 0.0000603300000000 ] - [ 0.0000548200000000, -0.0000936900000000, -0.0000286300000000 ] - [ -0.0000242400000000, -0.0000476900000000, -0.0000858800000000 ] - [ 0.0000081400000000, 0.0001539400000000, -0.0001180400000000 ] - [ 0.0000968400000000, 0.0000270600000000, -0.0000603300000000 ] - [ 0.0000548200000000, -0.0000936900000000, 0.0000286300000000 ] - [ -0.0000242400000000, -0.0000476900000000, 0.0000858800000000 ]- atom: 1 displacement: [ 0.0049999999954376, -0.0086602540404785, 0.0000000000000000 ] forces: - [ -0.0174059600000000, 0.0260464200000000, 0.0000000000000000 ] - [ -0.0015627800000000, -0.0043651100000000, 0.0000000000000000 ] - [ -0.0016284300000000, -0.0044502000000000, 0.0000000000000000 ] - [ -0.0018291600000000, -0.0044685000000000, 0.0000000000000000 ] - [ -0.0015961000000000, -0.0042075600000000, 0.0001003000000000 ] - [ -0.0015421700000000, -0.0043524300000000, -0.0000042500000000 ] - [ -0.0016332900000000, -0.0044444300000000, 0.0000016200000000 ] - [ -0.0017293200000000, -0.0044541300000000, -0.0000236300000000 ] - [ -0.0016700000000000, -0.0043820600000000, 0.0000000000000000 ] - [ -0.0016500100000000, -0.0043743800000000, 0.0000000000000000 ] - [ -0.0016610100000000, -0.0044239400000000, 0.0000000000000000 ] - [ -0.0016839600000000, -0.0044260900000000, 0.0000000000000000 ] - [ -0.0015961000000000, -0.0042075600000000, -0.0001003000000000 ] - [ -0.0015421700000000, -0.0043524300000000, 0.0000042500000000 ] - [ -0.0016332900000000, -0.0044444300000000, -0.0000016200000000 ] - [ -0.0017293200000000, -0.0044541300000000, 0.0000236300000000 ] - [ 0.0030891800000000, -0.0037469300000000, 0.0000049200000000 ] - [ 0.0012178200000000, -0.0046309800000000, 0.0015979300000000 ] - [ 0.0029822600000000, -0.0037118500000000, -0.0000276400000000 ] - [ 0.0030114700000000, -0.0036850700000000, 0.0000081900000000 ] - [ 0.0030891800000000, -0.0037469300000000, -0.0000049200000000 ] - [ 0.0012178200000000, -0.0046309800000000, -0.0015979300000000 ] - [ 0.0029822600000000, -0.0037118500000000, 0.0000276400000000 ] - [ 0.0030114700000000, -0.0036850700000000, -0.0000081900000000 ] - [ 0.0030055600000000, -0.0037074300000000, -0.0000623400000000 ] - [ 0.0029679900000000, -0.0035957900000000, 0.0000105800000000 ] - [ 0.0029744300000000, -0.0036576600000000, 0.0000298400000000 ] - [ 0.0030027200000000, -0.0036752900000000, 0.0000000400000000 ] - [ 0.0030055600000000, -0.0037074300000000, 0.0000623400000000 ] - [ 0.0029679900000000, -0.0035957900000000, -0.0000105800000000 ] - [ 0.0029744300000000, -0.0036576600000000, -0.0000298400000000 ] - [ 0.0030027200000000, -0.0036752900000000, -0.0000000400000000 ] - [ 0.0017686800000000, 0.0044754500000000, 0.0000092300000000 ] - [ 0.0055419900000000, 0.0028116700000000, -0.0048374900000000 ] - [ 0.0015613500000000, 0.0043169800000000, -0.0001084500000000 ] - [ 0.0016748400000000, 0.0043708100000000, 0.0000080800000000 ] - [ 0.0017686800000000, 0.0044754500000000, -0.0000092300000000 ] - [ 0.0055419900000000, 0.0028116700000000, 0.0048374900000000 ] - [ 0.0015613500000000, 0.0043169800000000, 0.0001084500000000 ] - [ 0.0016748400000000, 0.0043708100000000, -0.0000080800000000 ] - [ 0.0016560900000000, 0.0044952400000000, -0.0000414100000000 ] - [ 0.0016716400000000, 0.0044543500000000, 0.0000080400000000 ] - [ 0.0016358200000000, 0.0043690200000000, 0.0000043100000000 ] - [ 0.0016678600000000, 0.0043893000000000, -0.0000104800000000 ] - [ 0.0016560900000000, 0.0044952400000000, 0.0000414100000000 ] - [ 0.0016716400000000, 0.0044543500000000, -0.0000080400000000 ] - [ 0.0016358200000000, 0.0043690200000000, -0.0000043100000000 ] - [ 0.0016678600000000, 0.0043893000000000, 0.0000104800000000 ] - [ -0.0035327000000000, -0.0030258700000000, 0.0000000000000000 ] - [ -0.0029498400000000, 0.0036337700000000, 0.0000000000000000 ] - [ -0.0029570700000000, 0.0035233300000000, 0.0000000000000000 ] - [ -0.0030870900000000, 0.0037832500000000, 0.0000000000000000 ] - [ -0.0028963300000000, 0.0036294200000000, 0.0000870000000000 ] - [ -0.0029566300000000, 0.0036281600000000, -0.0000159100000000 ] - [ -0.0029540000000000, 0.0035476900000000, -0.0000305700000000 ] - [ -0.0031230500000000, 0.0036055500000000, -0.0001877900000000 ] - [ -0.0029925000000000, 0.0036461800000000, 0.0000000000000000 ] - [ -0.0029719700000000, 0.0036260000000000, 0.0000000000000000 ] - [ -0.0029902600000000, 0.0036380000000000, 0.0000000000000000 ] - [ -0.0029951800000000, 0.0036576700000000, 0.0000000000000000 ] - [ -0.0028963300000000, 0.0036294200000000, -0.0000870000000000 ] - [ -0.0029566300000000, 0.0036281600000000, 0.0000159100000000 ] - [ -0.0029540000000000, 0.0035476900000000, 0.0000305700000000 ] - [ -0.0031230500000000, 0.0036055500000000, 0.0001877900000000 ] - [ 0.0045475800000000, 0.0014582900000000, 0.0000000000000000 ] - [ 0.0047796300000000, 0.0008048500000000, 0.0000000000000000 ] - [ 0.0047699500000000, 0.0006520300000000, 0.0000000000000000 ] - [ 0.0046539100000000, 0.0007275800000000, 0.0000000000000000 ] - [ 0.0040423300000000, 0.0010080200000000, 0.0004852400000000 ] - [ 0.0048941000000000, 0.0007811900000000, 0.0001624600000000 ] - [ 0.0046996900000000, 0.0007004500000000, 0.0000282200000000 ] - [ 0.0046632900000000, 0.0007186000000000, -0.0000408700000000 ] - [ 0.0046252400000000, 0.0007851500000000, 0.0000000000000000 ] - [ 0.0046602100000000, 0.0007679400000000, 0.0000000000000000 ] - [ 0.0046690500000000, 0.0007357900000000, 0.0000000000000000 ] - [ 0.0046493900000000, 0.0007682700000000, 0.0000000000000000 ] - [ 0.0040423300000000, 0.0010080200000000, -0.0004852400000000 ] - [ 0.0048941000000000, 0.0007811900000000, -0.0001624600000000 ] - [ 0.0046996900000000, 0.0007004500000000, -0.0000282200000000 ] - [ 0.0046632900000000, 0.0007186000000000, 0.0000408700000000 ] - [ -0.0015265700000000, -0.0005328300000000, 0.0027443200000000 ] - [ -0.0046233000000000, -0.0007733000000000, -0.0001745700000000 ] - [ -0.0045685100000000, -0.0009287700000000, -0.0001774400000000 ] - [ -0.0046313400000000, -0.0008017700000000, 0.0000161000000000 ] - [ -0.0015265700000000, -0.0005328300000000, -0.0027443200000000 ] - [ -0.0046233000000000, -0.0007733000000000, 0.0001745700000000 ] - [ -0.0045685100000000, -0.0009287700000000, 0.0001774400000000 ] - [ -0.0046313400000000, -0.0008017700000000, -0.0000161000000000 ] - [ -0.0046988000000000, -0.0007130100000000, -0.0000396200000000 ] - [ -0.0046428700000000, -0.0007529200000000, 0.0000066300000000 ] - [ -0.0046285100000000, -0.0007970600000000, 0.0000288400000000 ] - [ -0.0046482700000000, -0.0007821900000000, -0.0000165800000000 ] - [ -0.0046988000000000, -0.0007130100000000, 0.0000396200000000 ] - [ -0.0046428700000000, -0.0007529200000000, -0.0000066300000000 ] - [ -0.0046285100000000, -0.0007970600000000, -0.0000288400000000 ] - [ -0.0046482700000000, -0.0007821900000000, 0.0000165800000000 ] - [ -0.0004444900000000, -0.0000423300000000, 0.0000000000000000 ] - [ 0.0085384700000000, -0.0015037300000000, 0.0000000000000000 ] - [ 0.0006502300000000, 0.0009912300000000, 0.0000000000000000 ] - [ -0.0001055700000000, 0.0001462000000000, 0.0000000000000000 ] - [ -0.0002500400000000, -0.0002582300000000, 0.0005319100000000 ] - [ 0.0001398300000000, -0.0009928600000000, -0.0000842900000000 ] - [ 0.0000861700000000, 0.0001681700000000, -0.0001928800000000 ] - [ -0.0000541400000000, 0.0000983600000000, 0.0000354400000000 ] - [ 0.0000001500000000, -0.0000576400000000, 0.0000000000000000 ] - [ -0.0000022700000000, -0.0000656000000000, 0.0000000000000000 ] - [ 0.0000084500000000, 0.0000620100000000, 0.0000000000000000 ] - [ -0.0000130700000000, 0.0000354700000000, 0.0000000000000000 ] - [ -0.0002500400000000, -0.0002582300000000, -0.0005319100000000 ] - [ 0.0001398300000000, -0.0009928600000000, 0.0000842900000000 ] - [ 0.0000861700000000, 0.0001681700000000, 0.0001928800000000 ] - [ -0.0000541400000000, 0.0000983600000000, -0.0000354400000000 ] - [ -0.0011316100000000, -0.0090377700000000, -0.0069637100000000 ] - [ -0.0002545600000000, -0.0000274800000000, -0.0000333800000000 ] - [ -0.0002067500000000, 0.0003063400000000, -0.0000372300000000 ] - [ 0.0002683900000000, 0.0004789200000000, 0.0000881300000000 ] - [ -0.0011316100000000, -0.0090377700000000, 0.0069637100000000 ] - [ -0.0002545600000000, -0.0000274800000000, 0.0000333800000000 ] - [ -0.0002067500000000, 0.0003063400000000, 0.0000372300000000 ] - [ 0.0002683900000000, 0.0004789200000000, -0.0000881300000000 ] - [ -0.0000109200000000, -0.0001525500000000, -0.0001169600000000 ] - [ -0.0000962600000000, -0.0000261700000000, -0.0000607800000000 ] - [ -0.0000540000000000, 0.0000928100000000, 0.0000270800000000 ] - [ 0.0000243600000000, 0.0000479700000000, 0.0000849100000000 ] - [ -0.0000109200000000, -0.0001525500000000, 0.0001169600000000 ] - [ -0.0000962600000000, -0.0000261700000000, 0.0000607800000000 ] - [ -0.0000540000000000, 0.0000928100000000, -0.0000270800000000 ] - [ 0.0000243600000000, 0.0000479700000000, -0.0000849100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015612300000000, -0.0040584000000000, -0.0395953700000000 ] - [ -0.0016634900000000, -0.0044067400000000, -0.0001885200000000 ] - [ -0.0016620000000000, -0.0044079100000000, -0.0001185400000000 ] - [ -0.0016631400000000, -0.0044110700000000, -0.0004022300000000 ] - [ -0.0014446400000000, -0.0041603900000000, 0.0007215800000000 ] - [ -0.0017185400000000, -0.0044413800000000, -0.0000270800000000 ] - [ -0.0016574400000000, -0.0044022300000000, 0.0000016200000000 ] - [ -0.0017139500000000, -0.0044673600000000, 0.0000912700000000 ] - [ -0.0016621400000000, -0.0044065300000000, 0.0003379100000000 ] - [ -0.0016629900000000, -0.0044097000000000, 0.0002171600000000 ] - [ -0.0016613800000000, -0.0044073500000000, 0.0001183200000000 ] - [ -0.0016623100000000, -0.0044076100000000, 0.0001542200000000 ] - [ -0.0018788200000000, -0.0046500500000000, 0.0007140100000000 ] - [ -0.0016073200000000, -0.0043684300000000, -0.0000262300000000 ] - [ -0.0016661000000000, -0.0044115500000000, 0.0000010000000000 ] - [ -0.0016107100000000, -0.0043506500000000, 0.0000912600000000 ] - [ 0.0031666200000000, -0.0037789300000000, -0.0001865500000000 ] - [ 0.0002424900000000, -0.0066601700000000, 0.0021738400000000 ] - [ 0.0031670600000000, -0.0021926600000000, -0.0003847100000000 ] - [ 0.0029718100000000, -0.0036069600000000, -0.0000855500000000 ] - [ 0.0028105600000000, -0.0035084200000000, -0.0001861600000000 ] - [ 0.0057690400000000, -0.0005837000000000, 0.0021908000000000 ] - [ 0.0028100900000000, -0.0051184200000000, -0.0003875400000000 ] - [ 0.0029989900000000, -0.0036792000000000, -0.0000857300000000 ] - [ 0.0029557600000000, -0.0035573600000000, 0.0001897600000000 ] - [ 0.0030280300000000, -0.0035342000000000, 0.0002797300000000 ] - [ 0.0029764300000000, -0.0037866000000000, 0.0002231400000000 ] - [ 0.0030019200000000, -0.0036903500000000, 0.0000887700000000 ] - [ 0.0030181500000000, -0.0037271500000000, 0.0001915300000000 ] - [ 0.0029489800000000, -0.0037545300000000, 0.0002787100000000 ] - [ 0.0029953400000000, -0.0035020600000000, 0.0002225300000000 ] - [ 0.0029675300000000, -0.0035967900000000, 0.0000868100000000 ] - [ 0.0017604500000000, 0.0044565800000000, -0.0002124700000000 ] - [ -0.0035983200000000, 0.0068747000000000, 0.0039545200000000 ] - [ 0.0016252200000000, 0.0045086200000000, -0.0001215600000000 ] - [ 0.0016531000000000, 0.0043943300000000, -0.0000806900000000 ] - [ 0.0015622400000000, 0.0043568100000000, -0.0002122800000000 ] - [ 0.0069912900000000, 0.0018929000000000, 0.0039848800000000 ] - [ 0.0016995700000000, 0.0043011400000000, -0.0001213100000000 ] - [ 0.0016727600000000, 0.0044210600000000, -0.0000811100000000 ] - [ 0.0015291600000000, 0.0043783600000000, 0.0002617400000000 ] - [ 0.0017657300000000, 0.0044546200000000, 0.0003317400000000 ] - [ 0.0016666500000000, 0.0044037100000000, 0.0001465300000000 ] - [ 0.0016696000000000, 0.0044243900000000, 0.0000819500000000 ] - [ 0.0017929400000000, 0.0044321000000000, 0.0002627800000000 ] - [ 0.0015602000000000, 0.0043570400000000, 0.0003306600000000 ] - [ 0.0016564900000000, 0.0044135300000000, 0.0001466400000000 ] - [ 0.0016559600000000, 0.0043908200000000, 0.0000800300000000 ] - [ -0.0029800800000000, 0.0036520900000000, -0.0018716600000000 ] - [ -0.0029870000000000, 0.0036445400000000, -0.0001530600000000 ] - [ -0.0029854800000000, 0.0036440300000000, -0.0002312700000000 ] - [ -0.0029854600000000, 0.0036390000000000, -0.0002498100000000 ] - [ -0.0024990800000000, 0.0030204600000000, 0.0008938900000000 ] - [ -0.0029584400000000, 0.0036051900000000, -0.0000005500000000 ] - [ -0.0030278500000000, 0.0037994400000000, 0.0000361000000000 ] - [ -0.0028225500000000, 0.0038707100000000, 0.0002442700000000 ] - [ -0.0029836600000000, 0.0036420900000000, 0.0003184500000000 ] - [ -0.0029853900000000, 0.0036420400000000, 0.0001592400000000 ] - [ -0.0029854000000000, 0.0036446600000000, 0.0001443500000000 ] - [ -0.0029856300000000, 0.0036431000000000, 0.0001906600000000 ] - [ -0.0034685100000000, 0.0042632700000000, 0.0008898700000000 ] - [ -0.0030154300000000, 0.0036824100000000, 0.0000000900000000 ] - [ -0.0029431600000000, 0.0034885500000000, 0.0000354200000000 ] - [ -0.0031498500000000, 0.0034152300000000, 0.0002435600000000 ] - [ 0.0046498800000000, 0.0007663600000000, -0.0018706000000000 ] - [ 0.0046418500000000, 0.0007642700000000, -0.0002497800000000 ] - [ 0.0046506100000000, 0.0007641700000000, -0.0001522900000000 ] - [ 0.0046482300000000, 0.0007643300000000, -0.0002320500000000 ] - [ 0.0037492800000000, 0.0011786700000000, 0.0008926900000000 ] - [ 0.0051137900000000, 0.0007113500000000, 0.0002447300000000 ] - [ 0.0046950100000000, 0.0007571500000000, -0.0000012000000000 ] - [ 0.0045983100000000, 0.0008272600000000, 0.0000365600000000 ] - [ 0.0046513700000000, 0.0007655600000000, 0.0003186900000000 ] - [ 0.0046467600000000, 0.0007643200000000, 0.0001896800000000 ] - [ 0.0046458900000000, 0.0007625900000000, 0.0001608200000000 ] - [ 0.0046464900000000, 0.0007643800000000, 0.0001449200000000 ] - [ 0.0055390600000000, 0.0003521800000000, 0.0008897600000000 ] - [ 0.0041788700000000, 0.0008167900000000, 0.0002439400000000 ] - [ 0.0046023600000000, 0.0007725800000000, -0.0000012000000000 ] - [ 0.0046979900000000, 0.0007025000000000, 0.0000365500000000 ] - [ -0.0003111900000000, -0.0014312300000000, 0.0021702500000000 ] - [ -0.0046671500000000, -0.0007869100000000, -0.0003812800000000 ] - [ -0.0046768200000000, -0.0007457600000000, -0.0001871800000000 ] - [ -0.0046130000000000, -0.0007809400000000, -0.0000851100000000 ] - [ -0.0090403600000000, -0.0000923800000000, 0.0021941700000000 ] - [ -0.0046306400000000, -0.0007388300000000, -0.0003905100000000 ] - [ -0.0046183500000000, -0.0007852700000000, -0.0001864600000000 ] - [ -0.0046863200000000, -0.0007481200000000, -0.0000859700000000 ] - [ -0.0047576100000000, -0.0006907300000000, 0.0002787200000000 ] - [ -0.0045719900000000, -0.0007697300000000, 0.0002224400000000 ] - [ -0.0046021700000000, -0.0008612100000000, 0.0001908300000000 ] - [ -0.0046801500000000, -0.0007470500000000, 0.0000879400000000 ] - [ -0.0045428800000000, -0.0008404900000000, 0.0002796600000000 ] - [ -0.0047211400000000, -0.0007564100000000, 0.0002220400000000 ] - [ -0.0046881500000000, -0.0006657100000000, 0.0001899800000000 ] - [ -0.0046169000000000, -0.0007813600000000, 0.0000873200000000 ] - [ 0.0000030700000000, -0.0000031400000000, 0.0015470700000000 ] - [ 0.0000054900000000, 0.0000014000000000, 0.0041597800000000 ] - [ -0.0000058800000000, 0.0000015100000000, 0.0010595000000000 ] - [ 0.0000030300000000, -0.0000023700000000, 0.0003367700000000 ] - [ 0.0007074200000000, -0.0002446700000000, -0.0005282200000000 ] - [ -0.0008644700000000, -0.0006418700000000, -0.0011665500000000 ] - [ -0.0000687400000000, 0.0006454900000000, -0.0002553900000000 ] - [ 0.0000301800000000, -0.0000037800000000, -0.0000171600000000 ] - [ 0.0000029600000000, -0.0000016400000000, -0.0007039900000000 ] - [ -0.0000037100000000, 0.0000038300000000, -0.0007966700000000 ] - [ -0.0000054200000000, 0.0000002600000000, -0.0005989300000000 ] - [ 0.0000015000000000, 0.0000000500000000, -0.0003118700000000 ] - [ -0.0006984200000000, 0.0002423300000000, -0.0005270300000000 ] - [ 0.0008580000000000, 0.0006442300000000, -0.0011727400000000 ] - [ 0.0000589300000000, -0.0006401400000000, -0.0002485700000000 ] - [ -0.0000271300000000, 0.0000025800000000, -0.0000109400000000 ] - [ 0.0016185400000000, 0.0064903800000000, 0.0100687800000000 ] - [ 0.0001216900000000, -0.0000723400000000, 0.0004107700000000 ] - [ 0.0000318000000000, 0.0000923300000000, 0.0002921800000000 ] - [ 0.0000650200000000, 0.0005821100000000, 0.0005203400000000 ] - [ -0.0017855600000000, -0.0068335300000000, 0.0103894100000000 ] - [ -0.0001132500000000, 0.0000699100000000, 0.0004164900000000 ] - [ -0.0000322200000000, -0.0000935600000000, 0.0002889900000000 ] - [ -0.0000663800000000, -0.0005725500000000, 0.0005267400000000 ] - [ 0.0000641800000000, 0.0000884600000000, -0.0013729100000000 ] - [ -0.0000677000000000, 0.0000568100000000, -0.0004460400000000 ] - [ -0.0000283800000000, -0.0000342700000000, -0.0002893400000000 ] - [ 0.0000489600000000, -0.0001274200000000, -0.0004144800000000 ] - [ -0.0000770700000000, -0.0000795300000000, -0.0013715700000000 ] - [ 0.0000736300000000, -0.0000552000000000, -0.0004452500000000 ] - [ 0.0000319000000000, 0.0000298000000000, -0.0002863600000000 ] - [ -0.0000456100000000, 0.0001295300000000, -0.0004122400000000 ]- atom: 97 displacement: [ 0.0100000000000000, -0.0000000000126661, 0.0000000000000000 ] forces: - [ -0.0030108900000000, -0.0046692300000000, 0.0000000000000000 ] - [ 0.0088730400000000, -0.0079490100000000, 0.0000000000000000 ] - [ -0.0016993700000000, -0.0051734500000000, 0.0000000000000000 ] - [ -0.0015103800000000, -0.0041970900000000, 0.0000000000000000 ] - [ -0.0023794600000000, -0.0045324700000000, -0.0007022000000000 ] - [ -0.0014264600000000, -0.0044300100000000, 0.0008628600000000 ] - [ -0.0017901800000000, -0.0045799000000000, 0.0000641700000000 ] - [ -0.0015305900000000, -0.0042688000000000, -0.0000284600000000 ] - [ -0.0017770700000000, -0.0044743800000000, 0.0000000000000000 ] - [ -0.0015351300000000, -0.0043304800000000, 0.0000000000000000 ] - [ -0.0017762700000000, -0.0044822800000000, 0.0000000000000000 ] - [ -0.0015750700000000, -0.0043413100000000, 0.0000000000000000 ] - [ -0.0023794600000000, -0.0045324700000000, 0.0007022000000000 ] - [ -0.0014264600000000, -0.0044300100000000, -0.0008628600000000 ] - [ -0.0017901800000000, -0.0045799000000000, -0.0000641700000000 ] - [ -0.0015305900000000, -0.0042688000000000, 0.0000284600000000 ] - [ 0.0102365200000000, -0.0073951200000000, 0.0048465200000000 ] - [ 0.0026173200000000, -0.0036880000000000, 0.0000648300000000 ] - [ 0.0027053900000000, -0.0025790600000000, 0.0004663700000000 ] - [ 0.0028827400000000, -0.0044189100000000, -0.0001179100000000 ] - [ 0.0102365200000000, -0.0073951200000000, -0.0048465200000000 ] - [ 0.0026173200000000, -0.0036880000000000, -0.0000648300000000 ] - [ 0.0027053900000000, -0.0025790600000000, -0.0004663700000000 ] - [ 0.0028827400000000, -0.0044189100000000, 0.0001179100000000 ] - [ 0.0031144800000000, -0.0037075100000000, 0.0000374200000000 ] - [ 0.0028792800000000, -0.0036711700000000, -0.0000134100000000 ] - [ 0.0029572100000000, -0.0034394000000000, -0.0001360600000000 ] - [ 0.0029610600000000, -0.0038223900000000, 0.0000855700000000 ] - [ 0.0031144800000000, -0.0037075100000000, -0.0000374200000000 ] - [ 0.0028792800000000, -0.0036711700000000, 0.0000134100000000 ] - [ 0.0029572100000000, -0.0034394000000000, 0.0001360600000000 ] - [ 0.0029610600000000, -0.0038223900000000, -0.0000855700000000 ] - [ 0.0060624300000000, 0.0081936600000000, 0.0016717300000000 ] - [ 0.0006159300000000, 0.0040990000000000, 0.0001177900000000 ] - [ 0.0017247900000000, 0.0046833300000000, 0.0000323000000000 ] - [ 0.0015253800000000, 0.0040186000000000, 0.0000652900000000 ] - [ 0.0060624300000000, 0.0081936600000000, -0.0016717300000000 ] - [ 0.0006159300000000, 0.0040990000000000, -0.0001177900000000 ] - [ 0.0017247900000000, 0.0046833300000000, -0.0000323000000000 ] - [ 0.0015253800000000, 0.0040186000000000, -0.0000652900000000 ] - [ 0.0019451600000000, 0.0045830900000000, 0.0000716200000000 ] - [ 0.0013079000000000, 0.0043137800000000, -0.0000727000000000 ] - [ 0.0017260800000000, 0.0045078000000000, -0.0000296500000000 ] - [ 0.0016229600000000, 0.0043573100000000, 0.0000464800000000 ] - [ 0.0019451600000000, 0.0045830900000000, -0.0000716200000000 ] - [ 0.0013079000000000, 0.0043137800000000, 0.0000727000000000 ] - [ 0.0017260800000000, 0.0045078000000000, 0.0000296500000000 ] - [ 0.0016229600000000, 0.0043573100000000, -0.0000464800000000 ] - [ -0.0035197900000000, 0.0044757500000000, 0.0000000000000000 ] - [ -0.0031710300000000, 0.0021998400000000, 0.0000000000000000 ] - [ 0.0026065400000000, 0.0068872900000000, 0.0000000000000000 ] - [ -0.0031674500000000, 0.0038255400000000, 0.0000000000000000 ] - [ -0.0030921700000000, 0.0040376000000000, -0.0005908200000000 ] - [ -0.0028920600000000, 0.0032197900000000, 0.0005633000000000 ] - [ -0.0020547400000000, 0.0034460500000000, 0.0001240300000000 ] - [ -0.0030998900000000, 0.0037636800000000, 0.0000161600000000 ] - [ -0.0030371100000000, 0.0037088500000000, 0.0000000000000000 ] - [ -0.0029368900000000, 0.0035587500000000, 0.0000000000000000 ] - [ -0.0029320900000000, 0.0036234300000000, 0.0000000000000000 ] - [ -0.0030239500000000, 0.0036833800000000, 0.0000000000000000 ] - [ -0.0030921700000000, 0.0040376000000000, 0.0005908200000000 ] - [ -0.0028920600000000, 0.0032197900000000, -0.0005633000000000 ] - [ -0.0020547400000000, 0.0034460500000000, -0.0001240300000000 ] - [ -0.0030998900000000, 0.0037636800000000, -0.0000161600000000 ] - [ 0.0071892700000000, -0.0041208100000000, 0.0000000000000000 ] - [ 0.0029789400000000, 0.0003612400000000, 0.0000000000000000 ] - [ 0.0049137900000000, 0.0009142100000000, 0.0000000000000000 ] - [ 0.0046625100000000, 0.0006703900000000, 0.0000000000000000 ] - [ 0.0053855100000000, 0.0012561100000000, -0.0009939900000000 ] - [ 0.0040463300000000, 0.0008927900000000, 0.0005240700000000 ] - [ 0.0045993400000000, 0.0012011700000000, 0.0001434900000000 ] - [ 0.0046785400000000, 0.0006802700000000, 0.0000116300000000 ] - [ 0.0048284300000000, 0.0007285200000000, 0.0000000000000000 ] - [ 0.0044486100000000, 0.0008128800000000, 0.0000000000000000 ] - [ 0.0046353300000000, 0.0008294100000000, 0.0000000000000000 ] - [ 0.0047000500000000, 0.0007078200000000, 0.0000000000000000 ] - [ 0.0053855100000000, 0.0012561100000000, 0.0009939900000000 ] - [ 0.0040463300000000, 0.0008927900000000, -0.0005240700000000 ] - [ 0.0045993400000000, 0.0012011700000000, -0.0001434900000000 ] - [ 0.0046785400000000, 0.0006802700000000, -0.0000116300000000 ] - [ 0.0079260900000000, 0.0017296000000000, -0.0068105300000000 ] - [ -0.0061186200000000, -0.0005504800000000, -0.0005299300000000 ] - [ -0.0048222000000000, -0.0004894000000000, 0.0000021700000000 ] - [ -0.0045290600000000, -0.0010203700000000, -0.0000957000000000 ] - [ 0.0079260900000000, 0.0017296000000000, 0.0068105300000000 ] - [ -0.0061186200000000, -0.0005504800000000, 0.0005299300000000 ] - [ -0.0048222000000000, -0.0004894000000000, -0.0000021700000000 ] - [ -0.0045290600000000, -0.0010203700000000, 0.0000957000000000 ] - [ -0.0042396100000000, -0.0008418500000000, -0.0001091700000000 ] - [ -0.0049070600000000, -0.0006772900000000, 0.0000890700000000 ] - [ -0.0047686600000000, -0.0006128700000000, -0.0000116300000000 ] - [ -0.0045639500000000, -0.0008752200000000, 0.0000430200000000 ] - [ -0.0042396100000000, -0.0008418500000000, 0.0001091700000000 ] - [ -0.0049070600000000, -0.0006772900000000, -0.0000890700000000 ] - [ -0.0047686600000000, -0.0006128700000000, 0.0000116300000000 ] - [ -0.0045639500000000, -0.0008752200000000, -0.0000430200000000 ] - [ -0.0616684000000000, 0.0000383400000000, 0.0000000000000000 ] - [ 0.0034965000000000, -0.0000399600000000, 0.0000000000000000 ] - [ 0.0004556800000000, -0.0017167700000000, 0.0000000000000000 ] - [ 0.0005185500000000, 0.0017524700000000, 0.0000000000000000 ] - [ -0.0068053600000000, -0.0000021400000000, -0.0000069200000000 ] - [ 0.0016520800000000, 0.0000833900000000, -0.0003565700000000 ] - [ 0.0002417100000000, -0.0009028100000000, 0.0004615300000000 ] - [ 0.0000919700000000, 0.0008178000000000, -0.0000992600000000 ] - [ -0.0006599400000000, 0.0000002000000000, 0.0000000000000000 ] - [ 0.0004635100000000, 0.0000108700000000, 0.0000000000000000 ] - [ 0.0000377200000000, -0.0002581000000000, 0.0000000000000000 ] - [ 0.0000153100000000, 0.0002479800000000, 0.0000000000000000 ] - [ -0.0068053600000000, -0.0000021400000000, 0.0000069200000000 ] - [ 0.0016520800000000, 0.0000833900000000, 0.0003565700000000 ] - [ 0.0002417100000000, -0.0009028100000000, -0.0004615300000000 ] - [ 0.0000919700000000, 0.0008178000000000, 0.0000992600000000 ] - [ 0.0044491900000000, -0.0028248400000000, -0.0033612000000000 ] - [ 0.0024770000000000, 0.0039436700000000, 0.0052410300000000 ] - [ -0.0024043900000000, -0.0011414400000000, -0.0019003600000000 ] - [ 0.0000053300000000, 0.0000005100000000, -0.0000013100000000 ] - [ 0.0044491900000000, -0.0028248400000000, 0.0033612000000000 ] - [ 0.0024770000000000, 0.0039436700000000, -0.0052410300000000 ] - [ -0.0024043900000000, -0.0011414400000000, 0.0019003600000000 ] - [ 0.0000053300000000, 0.0000005100000000, 0.0000013100000000 ] - [ 0.0001444500000000, -0.0001071500000000, 0.0008673200000000 ] - [ 0.0001014100000000, 0.0001306700000000, -0.0008307100000000 ] - [ -0.0000869500000000, -0.0000236700000000, -0.0000364000000000 ] - [ -0.0000836400000000, 0.0000004900000000, 0.0000016900000000 ] - [ 0.0001444500000000, -0.0001071500000000, -0.0008673200000000 ] - [ 0.0001014100000000, 0.0001306700000000, 0.0008307100000000 ] - [ -0.0000869500000000, -0.0000236700000000, 0.0000364000000000 ] - [ -0.0000836400000000, 0.0000004900000000, -0.0000016900000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000126661, 0.0000000000000000 ] forces: - [ -0.0003180500000000, -0.0041447900000000, 0.0000000000000000 ] - [ -0.0129820200000000, -0.0009491600000000, 0.0000000000000000 ] - [ -0.0016273000000000, -0.0036402600000000, 0.0000000000000000 ] - [ -0.0018177300000000, -0.0046214900000000, 0.0000000000000000 ] - [ -0.0009424400000000, -0.0042849000000000, 0.0007035800000000 ] - [ -0.0019045800000000, -0.0043866300000000, -0.0008635300000000 ] - [ -0.0015361800000000, -0.0042370400000000, -0.0000637000000000 ] - [ -0.0017974100000000, -0.0045492600000000, 0.0000280400000000 ] - [ -0.0015497600000000, -0.0043430600000000, 0.0000000000000000 ] - [ -0.0017925600000000, -0.0044877200000000, 0.0000000000000000 ] - [ -0.0015507700000000, -0.0043352700000000, 0.0000000000000000 ] - [ -0.0017523100000000, -0.0044757900000000, 0.0000000000000000 ] - [ -0.0009424400000000, -0.0042849000000000, -0.0007035800000000 ] - [ -0.0019045800000000, -0.0043866300000000, 0.0008635300000000 ] - [ -0.0015361800000000, -0.0042370400000000, 0.0000637000000000 ] - [ -0.0017974100000000, -0.0045492600000000, -0.0000280400000000 ] - [ -0.0043006700000000, 0.0002026500000000, -0.0049918400000000 ] - [ 0.0033567200000000, -0.0036041500000000, -0.0000631900000000 ] - [ 0.0032703900000000, -0.0047092800000000, -0.0004659100000000 ] - [ 0.0030916600000000, -0.0028673600000000, 0.0001187300000000 ] - [ -0.0043006700000000, 0.0002026500000000, 0.0049918400000000 ] - [ 0.0033567200000000, -0.0036041500000000, 0.0000631900000000 ] - [ 0.0032703900000000, -0.0047092800000000, 0.0004659100000000 ] - [ 0.0030916600000000, -0.0028673600000000, -0.0001187300000000 ] - [ 0.0028604700000000, -0.0035832200000000, -0.0000374900000000 ] - [ 0.0030953900000000, -0.0036197300000000, 0.0000127200000000 ] - [ 0.0030170300000000, -0.0038495700000000, 0.0001355700000000 ] - [ 0.0030118200000000, -0.0034677100000000, -0.0000840900000000 ] - [ 0.0028604700000000, -0.0035832200000000, 0.0000374900000000 ] - [ 0.0030953900000000, -0.0036197300000000, -0.0000127200000000 ] - [ 0.0030170300000000, -0.0038495700000000, -0.0001355700000000 ] - [ 0.0030118200000000, -0.0034677100000000, 0.0000840900000000 ] - [ -0.0027635500000000, 0.0005793500000000, -0.0017255400000000 ] - [ 0.0027094200000000, 0.0047183100000000, -0.0001146400000000 ] - [ 0.0016012800000000, 0.0041332100000000, -0.0000316600000000 ] - [ 0.0018033800000000, 0.0048005800000000, -0.0000663900000000 ] - [ -0.0027635500000000, 0.0005793500000000, 0.0017255400000000 ] - [ 0.0027094200000000, 0.0047183100000000, 0.0001146400000000 ] - [ 0.0016012800000000, 0.0041332100000000, 0.0000316600000000 ] - [ 0.0018033800000000, 0.0048005800000000, 0.0000663900000000 ] - [ 0.0013815300000000, 0.0042340000000000, -0.0000718000000000 ] - [ 0.0020190100000000, 0.0045027100000000, 0.0000726000000000 ] - [ 0.0016002800000000, 0.0043099800000000, 0.0000300000000000 ] - [ 0.0017038100000000, 0.0044595200000000, -0.0000462400000000 ] - [ 0.0013815300000000, 0.0042340000000000, 0.0000718000000000 ] - [ 0.0020190100000000, 0.0045027100000000, -0.0000726000000000 ] - [ 0.0016002800000000, 0.0043099800000000, -0.0000300000000000 ] - [ 0.0017038100000000, 0.0044595200000000, 0.0000462400000000 ] - [ -0.0024463500000000, 0.0028142800000000, 0.0000000000000000 ] - [ -0.0028037900000000, 0.0051026300000000, 0.0000000000000000 ] - [ -0.0085575500000000, 0.0005125200000000, 0.0000000000000000 ] - [ -0.0028059000000000, 0.0034624300000000, 0.0000000000000000 ] - [ -0.0028823000000000, 0.0032548500000000, 0.0005883800000000 ] - [ -0.0030898800000000, 0.0040671800000000, -0.0005601500000000 ] - [ -0.0039184300000000, 0.0038390000000000, -0.0001297200000000 ] - [ -0.0028751200000000, 0.0035259100000000, -0.0000169800000000 ] - [ -0.0029363300000000, 0.0035814500000000, 0.0000000000000000 ] - [ -0.0030372400000000, 0.0037315500000000, 0.0000000000000000 ] - [ -0.0030422500000000, 0.0036665400000000, 0.0000000000000000 ] - [ -0.0029504400000000, 0.0036063800000000, 0.0000000000000000 ] - [ -0.0028823000000000, 0.0032548500000000, -0.0005883800000000 ] - [ -0.0030898800000000, 0.0040671800000000, 0.0005601500000000 ] - [ -0.0039184300000000, 0.0038390000000000, 0.0001297200000000 ] - [ -0.0028751200000000, 0.0035259100000000, 0.0000169800000000 ] - [ 0.0022685000000000, 0.0054453600000000, 0.0000000000000000 ] - [ 0.0063192200000000, 0.0011655300000000, 0.0000000000000000 ] - [ 0.0043854500000000, 0.0006146700000000, 0.0000000000000000 ] - [ 0.0046382300000000, 0.0008570800000000, 0.0000000000000000 ] - [ 0.0039122500000000, 0.0002748000000000, 0.0009857300000000 ] - [ 0.0052538700000000, 0.0006354700000000, -0.0005274600000000 ] - [ 0.0047003000000000, 0.0003335100000000, -0.0001389300000000 ] - [ 0.0046222300000000, 0.0008476700000000, -0.0000119400000000 ] - [ 0.0044726100000000, 0.0007996500000000, 0.0000000000000000 ] - [ 0.0048501500000000, 0.0007155600000000, 0.0000000000000000 ] - [ 0.0046634200000000, 0.0006987300000000, 0.0000000000000000 ] - [ 0.0045993700000000, 0.0008200200000000, 0.0000000000000000 ] - [ 0.0039122500000000, 0.0002748000000000, -0.0009857300000000 ] - [ 0.0052538700000000, 0.0006354700000000, 0.0005274600000000 ] - [ 0.0047003000000000, 0.0003335100000000, 0.0001389300000000 ] - [ 0.0046222300000000, 0.0008476700000000, 0.0000119400000000 ] - [ -0.0169324700000000, -0.0032265000000000, 0.0064289600000000 ] - [ -0.0031759400000000, -0.0009768500000000, 0.0005345300000000 ] - [ -0.0044797200000000, -0.0010373100000000, -0.0000016300000000 ] - [ -0.0047710800000000, -0.0005073900000000, 0.0000970200000000 ] - [ -0.0169324700000000, -0.0032265000000000, -0.0064289600000000 ] - [ -0.0031759400000000, -0.0009768500000000, -0.0005345300000000 ] - [ -0.0044797200000000, -0.0010373100000000, 0.0000016300000000 ] - [ -0.0047710800000000, -0.0005073900000000, -0.0000970200000000 ] - [ -0.0050595500000000, -0.0006868200000000, 0.0001089400000000 ] - [ -0.0043935500000000, -0.0008501100000000, -0.0000898200000000 ] - [ -0.0045318000000000, -0.0009135500000000, 0.0000128100000000 ] - [ -0.0047358400000000, -0.0006533700000000, -0.0000427000000000 ] - [ -0.0050595500000000, -0.0006868200000000, -0.0001089400000000 ] - [ -0.0043935500000000, -0.0008501100000000, 0.0000898200000000 ] - [ -0.0045318000000000, -0.0009135500000000, -0.0000128100000000 ] - [ -0.0047358400000000, -0.0006533700000000, 0.0000427000000000 ] - [ 0.0618405700000000, 0.0000382800000000, 0.0000000000000000 ] - [ -0.0034889100000000, 0.0000398800000000, 0.0000000000000000 ] - [ -0.0004493900000000, 0.0017144400000000, 0.0000000000000000 ] - [ -0.0005225300000000, -0.0017579000000000, 0.0000000000000000 ] - [ 0.0067792900000000, -0.0000016500000000, -0.0000077200000000 ] - [ -0.0016516700000000, -0.0000847300000000, 0.0003630200000000 ] - [ -0.0002367400000000, 0.0008986200000000, -0.0004590100000000 ] - [ -0.0000922700000000, -0.0008133900000000, 0.0000998400000000 ] - [ 0.0006584800000000, 0.0000003900000000, 0.0000000000000000 ] - [ -0.0004605700000000, -0.0000118000000000, 0.0000000000000000 ] - [ -0.0000345700000000, 0.0002576400000000, 0.0000000000000000 ] - [ -0.0000159300000000, -0.0002441300000000, 0.0000000000000000 ] - [ 0.0067792900000000, -0.0000016500000000, 0.0000077200000000 ] - [ -0.0016516700000000, -0.0000847300000000, -0.0003630200000000 ] - [ -0.0002367400000000, 0.0008986200000000, 0.0004590100000000 ] - [ -0.0000922700000000, -0.0008133900000000, -0.0000998400000000 ] - [ -0.0044406900000000, 0.0028090300000000, 0.0033512100000000 ] - [ -0.0024736700000000, -0.0039645500000000, -0.0052753200000000 ] - [ 0.0024027200000000, 0.0011321200000000, 0.0019058700000000 ] - [ -0.0000059300000000, 0.0000002500000000, -0.0000009800000000 ] - [ -0.0044406900000000, 0.0028090300000000, -0.0033512100000000 ] - [ -0.0024736700000000, -0.0039645500000000, 0.0052753200000000 ] - [ 0.0024027200000000, 0.0011321200000000, -0.0019058700000000 ] - [ -0.0000059300000000, 0.0000002500000000, 0.0000009800000000 ] - [ -0.0001438100000000, 0.0001068000000000, -0.0008647500000000 ] - [ -0.0001007800000000, -0.0001329000000000, 0.0008281700000000 ] - [ 0.0000825200000000, 0.0000252200000000, 0.0000368000000000 ] - [ 0.0000838300000000, 0.0000003900000000, 0.0000019700000000 ] - [ -0.0001438100000000, 0.0001068000000000, 0.0008647500000000 ] - [ -0.0001007800000000, -0.0001329000000000, -0.0008281700000000 ] - [ 0.0000825200000000, 0.0000252200000000, -0.0000368000000000 ] - [ 0.0000838300000000, 0.0000003900000000, -0.0000019700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016665000000000, -0.0044119300000000, 0.0015496100000000 ] - [ -0.0016858900000000, -0.0044319600000000, 0.0041643200000000 ] - [ -0.0016632500000000, -0.0044085500000000, 0.0010639100000000 ] - [ -0.0016628100000000, -0.0044150700000000, 0.0003438000000000 ] - [ -0.0024607400000000, -0.0042600800000000, -0.0005276800000000 ] - [ -0.0002164200000000, -0.0036784600000000, -0.0011739800000000 ] - [ -0.0018124900000000, -0.0047242200000000, -0.0002526700000000 ] - [ -0.0015932400000000, -0.0043325900000000, -0.0000151500000000 ] - [ -0.0016628600000000, -0.0044143200000000, -0.0007026200000000 ] - [ -0.0016621500000000, -0.0044142700000000, -0.0008001300000000 ] - [ -0.0016625200000000, -0.0044144400000000, -0.0005997500000000 ] - [ -0.0016625400000000, -0.0044140500000000, -0.0003123900000000 ] - [ -0.0008606300000000, -0.0045698400000000, -0.0005318800000000 ] - [ -0.0030999600000000, -0.0051428800000000, -0.0011660800000000 ] - [ -0.0015122800000000, -0.0041051400000000, -0.0002532200000000 ] - [ -0.0017326100000000, -0.0044972800000000, -0.0000155300000000 ] - [ 0.0097818900000000, -0.0077955200000000, 0.0100535300000000 ] - [ 0.0030294600000000, -0.0036404900000000, 0.0002907600000000 ] - [ 0.0029060400000000, -0.0037586900000000, 0.0005215100000000 ] - [ 0.0030254800000000, -0.0038792100000000, 0.0004144600000000 ] - [ -0.0040179400000000, 0.0007833200000000, 0.0104095200000000 ] - [ 0.0029531100000000, -0.0036531900000000, 0.0002896100000000 ] - [ 0.0030812600000000, -0.0035394300000000, 0.0005249700000000 ] - [ 0.0029591000000000, -0.0034146000000000, 0.0004129700000000 ] - [ 0.0031094600000000, -0.0040802300000000, -0.0013777200000000 ] - [ 0.0029636500000000, -0.0037187100000000, -0.0002877100000000 ] - [ 0.0029058700000000, -0.0033565500000000, -0.0004143600000000 ] - [ 0.0030516900000000, -0.0034649600000000, -0.0004454300000000 ] - [ 0.0028750800000000, -0.0032177000000000, -0.0013731800000000 ] - [ 0.0030199000000000, -0.0035757500000000, -0.0002887200000000 ] - [ 0.0030769600000000, -0.0039349500000000, -0.0004142500000000 ] - [ 0.0029306100000000, -0.0038285100000000, -0.0004470700000000 ] - [ 0.0018601800000000, 0.0123691300000000, 0.0100535300000000 ] - [ 0.0018467500000000, 0.0045597500000000, 0.0004144600000000 ] - [ 0.0016380300000000, 0.0044438300000000, 0.0002907600000000 ] - [ 0.0018021000000000, 0.0043960500000000, 0.0005215100000000 ] - [ 0.0013306000000000, -0.0038713000000000, 0.0104095200000000 ] - [ 0.0014775800000000, 0.0042699600000000, 0.0004129700000000 ] - [ 0.0016872000000000, 0.0043840600000000, 0.0002896100000000 ] - [ 0.0015246000000000, 0.0044381600000000, 0.0005249700000000 ] - [ 0.0019788500000000, 0.0047329900000000, -0.0013777200000000 ] - [ 0.0014749000000000, 0.0043753200000000, -0.0004454300000000 ] - [ 0.0017386700000000, 0.0044259500000000, -0.0002877100000000 ] - [ 0.0014539200000000, 0.0041948300000000, -0.0004143600000000 ] - [ 0.0013490700000000, 0.0040987400000000, -0.0013731800000000 ] - [ 0.0018502800000000, 0.0044522400000000, -0.0004470700000000 ] - [ 0.0015867400000000, 0.0044031900000000, -0.0002887200000000 ] - [ 0.0018692800000000, 0.0046322000000000, -0.0004142500000000 ] - [ -0.0029862900000000, 0.0036446900000000, 0.0010639100000000 ] - [ -0.0029875900000000, 0.0036492000000000, 0.0015496100000000 ] - [ -0.0029952500000000, 0.0036760000000000, 0.0041643200000000 ] - [ -0.0029921600000000, 0.0036475700000000, 0.0003438000000000 ] - [ -0.0031850500000000, 0.0039317800000000, -0.0002526700000000 ] - [ -0.0024589700000000, 0.0042611100000000, -0.0005276800000000 ] - [ -0.0030774300000000, 0.0020266600000000, -0.0011739800000000 ] - [ -0.0029555100000000, 0.0035460800000000, -0.0000151500000000 ] - [ -0.0029917600000000, 0.0036470000000000, -0.0005997500000000 ] - [ -0.0029914800000000, 0.0036472400000000, -0.0007026200000000 ] - [ -0.0029918000000000, 0.0036466000000000, -0.0008001300000000 ] - [ -0.0029914100000000, 0.0036468200000000, -0.0003123900000000 ] - [ -0.0027990200000000, 0.0033622400000000, -0.0002532200000000 ] - [ -0.0035272800000000, 0.0030302500000000, -0.0005318800000000 ] - [ -0.0029038800000000, 0.0052560800000000, -0.0011660800000000 ] - [ -0.0030284600000000, 0.0037491200000000, -0.0000155300000000 ] - [ 0.0046811300000000, 0.0007559600000000, 0.0041643200000000 ] - [ 0.0046495400000000, 0.0007638500000000, 0.0010639100000000 ] - [ 0.0046540900000000, 0.0007627300000000, 0.0015496100000000 ] - [ 0.0046549700000000, 0.0007675000000000, 0.0003438000000000 ] - [ 0.0032938500000000, 0.0016518000000000, -0.0011739800000000 ] - [ 0.0049975400000000, 0.0007924500000000, -0.0002526700000000 ] - [ 0.0049197100000000, -0.0000010200000000, -0.0005276800000000 ] - [ 0.0045487500000000, 0.0007865100000000, -0.0000151500000000 ] - [ 0.0046539500000000, 0.0007676700000000, -0.0008001300000000 ] - [ 0.0046542800000000, 0.0007674400000000, -0.0005997500000000 ] - [ 0.0046543400000000, 0.0007670800000000, -0.0007026200000000 ] - [ 0.0046539500000000, 0.0007672200000000, -0.0003123900000000 ] - [ 0.0060038400000000, -0.0001132000000000, -0.0011660800000000 ] - [ 0.0043112900000000, 0.0007429000000000, -0.0002532200000000 ] - [ 0.0043879100000000, 0.0015395900000000, -0.0005318800000000 ] - [ 0.0047610700000000, 0.0007481600000000, -0.0000155300000000 ] - [ -0.0116420700000000, -0.0045736100000000, 0.0100535300000000 ] - [ -0.0047081400000000, -0.0006373600000000, 0.0005215100000000 ] - [ -0.0048722400000000, -0.0006805400000000, 0.0004144600000000 ] - [ -0.0046674800000000, -0.0008033400000000, 0.0002907600000000 ] - [ 0.0026873500000000, 0.0030879800000000, 0.0104095200000000 ] - [ -0.0046058600000000, -0.0008987300000000, 0.0005249700000000 ] - [ -0.0044366800000000, -0.0008553600000000, 0.0004129700000000 ] - [ -0.0046403100000000, -0.0007308700000000, 0.0002896100000000 ] - [ -0.0050883200000000, -0.0006527600000000, -0.0013777200000000 ] - [ -0.0043597900000000, -0.0008382800000000, -0.0004143600000000 ] - [ -0.0045265800000000, -0.0009103600000000, -0.0004454300000000 ] - [ -0.0047023200000000, -0.0007072400000000, -0.0002877100000000 ] - [ -0.0042241500000000, -0.0008810400000000, -0.0013731800000000 ] - [ -0.0049462500000000, -0.0006972600000000, -0.0004142500000000 ] - [ -0.0047808900000000, -0.0006237300000000, -0.0004470700000000 ] - [ -0.0046066400000000, -0.0008274400000000, -0.0002887200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0826550000000000 ] - [ 0.0000037400000000, -0.0000019800000000, -0.0012482800000000 ] - [ -0.0000001600000000, 0.0000042300000000, -0.0012482800000000 ] - [ -0.0000035800000000, -0.0000022500000000, -0.0012482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121568000000000 ] - [ 0.0003603200000000, 0.0003228200000000, -0.0000090400000000 ] - [ -0.0004597300000000, 0.0001506400000000, -0.0000090400000000 ] - [ 0.0000994100000000, -0.0004734600000000, -0.0000090400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034097200000000 ] - [ -0.0000004900000000, -0.0000007900000000, 0.0012909200000000 ] - [ 0.0000009300000000, -0.0000000200000000, 0.0012909200000000 ] - [ -0.0000004400000000, 0.0000008200000000, 0.0012909200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120370200000000 ] - [ -0.0003600000000000, -0.0003248000000000, -0.0000049200000000 ] - [ 0.0004612800000000, -0.0001493700000000, -0.0000049200000000 ] - [ -0.0001012800000000, 0.0004741700000000, -0.0000049200000000 ] - [ -0.0033561200000000, 0.0041231000000000, -0.0023186700000000 ] - [ 0.0052487700000000, 0.0008449400000000, -0.0023186700000000 ] - [ -0.0018926500000000, -0.0049680300000000, -0.0023186700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006134700000000 ] - [ 0.0033568200000000, -0.0041471500000000, -0.0023431800000000 ] - [ -0.0052699500000000, -0.0008335200000000, -0.0023431800000000 ] - [ 0.0019131300000000, 0.0049806700000000, -0.0023431800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006148700000000 ] - [ 0.0008707500000000, -0.0004589600000000, 0.0021716600000000 ] - [ -0.0008328400000000, -0.0005246100000000, 0.0021716600000000 ] - [ -0.0000379000000000, 0.0009835700000000, 0.0021716600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006155700000000 ] - [ -0.0008624200000000, 0.0004565500000000, 0.0021724300000000 ] - [ 0.0008265900000000, 0.0005186000000000, 0.0021724300000000 ] - [ 0.0000358300000000, -0.0009751500000000, 0.0021724300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006131400000000 ]