# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44ba4549-330f-4a76-b8b7-005a7c4c90bb/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 KGeNO / Pca2_1 (29) / materials id 6955](https://mdr.nims.go.jp/datasets/b0938920-db9d-4054-8728-40b131e3f5ba) ## 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: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.753128660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.120358270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.244962920000000 ] # c points: - symbol: N # 1 coordinates: [ 0.127426410000000, 0.458688540000000, 0.648828600000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.872573590000000, 0.541311460000000, 0.148828600000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.372573590000000, 0.458688540000000, 0.148828600000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.627426410000000, 0.541311460000000, 0.648828600000000 ] mass: 14.006700 - symbol: O # 5 coordinates: [ 0.471022750000000, 0.196116390000000, 0.526721070000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.971022750000000, 0.803883610000000, 0.526721070000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.028977250000000, 0.196116390000000, 0.026721070000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.528977250000000, 0.803883610000000, 0.026721070000000 ] mass: 15.999400 - symbol: K # 9 coordinates: [ 0.544616660000000, 0.138595340000000, 0.023083910000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.955383340000000, 0.138595340000000, 0.523083910000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.455383340000000, 0.861404660000000, 0.523083910000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.044616660000000, 0.861404660000000, 0.023083910000000 ] mass: 39.098300 - symbol: Ge # 13 coordinates: [ 0.590345510000000, 0.594657800000000, 0.993366410000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.409654490000000, 0.405342200000000, 0.493366410000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.909654490000000, 0.594657800000000, 0.493366410000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.090345510000000, 0.405342200000000, 0.993366410000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.173818466281267, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123147275865206, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190659117185904 ] # c*unit_cell: lattice: - [ 5.753128660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.120358270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.244962920000000 ] # c points: - symbol: N # 1 coordinates: [ 0.127426410000000, 0.458688540000000, 0.648828600000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.872573590000000, 0.541311460000000, 0.148828600000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.372573590000000, 0.458688540000000, 0.148828600000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.627426410000000, 0.541311460000000, 0.648828600000000 ] mass: 14.006700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.471022750000000, 0.196116390000000, 0.526721070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.971022750000000, 0.803883610000000, 0.526721070000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.028977250000000, 0.196116390000000, 0.026721070000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.528977250000000, 0.803883610000000, 0.026721070000000 ] mass: 15.999400 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.544616660000000, 0.138595340000000, 0.023083910000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.955383340000000, 0.138595340000000, 0.523083910000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.455383340000000, 0.861404660000000, 0.523083910000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.044616660000000, 0.861404660000000, 0.023083910000000 ] mass: 39.098300 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.590345510000000, 0.594657800000000, 0.993366410000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.409654490000000, 0.405342200000000, 0.493366410000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.909654490000000, 0.594657800000000, 0.493366410000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.090345510000000, 0.405342200000000, 0.993366410000000 ] mass: 72.640000 reduced_to: 16supercell: lattice: - [ 11.506257320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.240716540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.489925840000000 ] # c points: - symbol: N # 1 coordinates: [ 0.063713205000000, 0.229344270000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.563713205000000, 0.229344270000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.063713205000000, 0.729344270000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.563713205000000, 0.729344270000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.063713205000000, 0.229344270000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.563713205000000, 0.229344270000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.063713205000000, 0.729344270000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.563713205000000, 0.729344270000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.436286795000000, 0.270655730000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.936286795000000, 0.270655730000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.436286795000000, 0.770655730000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.936286795000000, 0.770655730000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.436286795000000, 0.270655730000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.936286795000000, 0.270655730000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.436286795000000, 0.770655730000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.936286795000000, 0.770655730000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.186286795000000, 0.229344270000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.686286795000000, 0.229344270000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.186286795000000, 0.729344270000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.686286795000000, 0.729344270000000, 0.074414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.186286795000000, 0.229344270000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.686286795000000, 0.229344270000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.186286795000000, 0.729344270000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.686286795000000, 0.729344270000000, 0.574414300000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.313713205000000, 0.270655730000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.813713205000000, 0.270655730000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.313713205000000, 0.770655730000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.813713205000000, 0.770655730000000, 0.324414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.313713205000000, 0.270655730000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.813713205000000, 0.270655730000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.313713205000000, 0.770655730000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.813713205000000, 0.770655730000000, 0.824414300000000 ] mass: 14.006700 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.235511375000000, 0.098058195000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.735511375000000, 0.098058195000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.235511375000000, 0.598058195000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.735511375000000, 0.598058195000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.235511375000000, 0.098058195000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.735511375000000, 0.098058195000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.235511375000000, 0.598058195000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.735511375000000, 0.598058195000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.485511375000000, 0.401941805000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.985511375000000, 0.401941805000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.485511375000000, 0.901941805000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.985511375000000, 0.901941805000000, 0.263360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.485511375000000, 0.401941805000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.985511375000000, 0.401941805000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.485511375000000, 0.901941805000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.985511375000000, 0.901941805000000, 0.763360535000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.014488625000000, 0.098058195000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.514488625000000, 0.098058195000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.014488625000000, 0.598058195000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.514488625000000, 0.598058195000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.014488625000000, 0.098058195000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.514488625000000, 0.098058195000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.014488625000000, 0.598058195000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.514488625000000, 0.598058195000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.264488625000000, 0.401941805000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.764488625000000, 0.401941805000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.264488625000000, 0.901941805000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.764488625000000, 0.901941805000000, 0.013360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.264488625000000, 0.401941805000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.764488625000000, 0.401941805000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.264488625000000, 0.901941805000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.764488625000000, 0.901941805000000, 0.513360535000000 ] mass: 15.999400 reduced_to: 57 - symbol: K # 65 coordinates: [ 0.272308330000000, 0.069297670000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.772308330000000, 0.069297670000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.272308330000000, 0.569297670000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.772308330000000, 0.569297670000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.272308330000000, 0.069297670000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 70 coordinates: [ 0.772308330000000, 0.069297670000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 71 coordinates: [ 0.272308330000000, 0.569297670000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 72 coordinates: [ 0.772308330000000, 0.569297670000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 73 coordinates: [ 0.477691670000000, 0.069297670000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.977691670000000, 0.069297670000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.477691670000000, 0.569297670000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.977691670000000, 0.569297670000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.477691670000000, 0.069297670000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.977691670000000, 0.069297670000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.477691670000000, 0.569297670000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.977691670000000, 0.569297670000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.227691670000000, 0.430702330000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 82 coordinates: [ 0.727691670000000, 0.430702330000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 83 coordinates: [ 0.227691670000000, 0.930702330000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 84 coordinates: [ 0.727691670000000, 0.930702330000000, 0.261541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.227691670000000, 0.430702330000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 86 coordinates: [ 0.727691670000000, 0.430702330000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 87 coordinates: [ 0.227691670000000, 0.930702330000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 88 coordinates: [ 0.727691670000000, 0.930702330000000, 0.761541955000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.022308330000000, 0.430702330000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.522308330000000, 0.430702330000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.022308330000000, 0.930702330000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.522308330000000, 0.930702330000000, 0.011541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.022308330000000, 0.430702330000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.522308330000000, 0.430702330000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.022308330000000, 0.930702330000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.522308330000000, 0.930702330000000, 0.511541955000000 ] mass: 39.098300 reduced_to: 89 - symbol: Ge # 97 coordinates: [ 0.295172755000000, 0.297328900000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.795172755000000, 0.297328900000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.295172755000000, 0.797328900000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.795172755000000, 0.797328900000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.295172755000000, 0.297328900000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.795172755000000, 0.297328900000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.295172755000000, 0.797328900000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.795172755000000, 0.797328900000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.204827245000000, 0.202671100000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.704827245000000, 0.202671100000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 107 coordinates: [ 0.204827245000000, 0.702671100000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 108 coordinates: [ 0.704827245000000, 0.702671100000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 109 coordinates: [ 0.204827245000000, 0.202671100000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 110 coordinates: [ 0.704827245000000, 0.202671100000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 111 coordinates: [ 0.204827245000000, 0.702671100000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 112 coordinates: [ 0.704827245000000, 0.702671100000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 113 coordinates: [ 0.454827245000000, 0.297328900000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 114 coordinates: [ 0.954827245000000, 0.297328900000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 115 coordinates: [ 0.454827245000000, 0.797328900000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 116 coordinates: [ 0.954827245000000, 0.797328900000000, 0.246683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 117 coordinates: [ 0.454827245000000, 0.297328900000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 118 coordinates: [ 0.954827245000000, 0.297328900000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 119 coordinates: [ 0.454827245000000, 0.797328900000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 120 coordinates: [ 0.954827245000000, 0.797328900000000, 0.746683205000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 121 coordinates: [ 0.045172755000000, 0.202671100000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 122 coordinates: [ 0.545172755000000, 0.202671100000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 123 coordinates: [ 0.045172755000000, 0.702671100000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 124 coordinates: [ 0.545172755000000, 0.702671100000000, 0.496683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 125 coordinates: [ 0.045172755000000, 0.202671100000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 126 coordinates: [ 0.545172755000000, 0.202671100000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 127 coordinates: [ 0.045172755000000, 0.702671100000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 128 coordinates: [ 0.545172755000000, 0.702671100000000, 0.996683205000000 ] mass: 72.640000 reduced_to: 121born_effective_charge:- # 1 (N) - [ -2.764189060000000, 0.604406050000000, 0.078003850000000 ] - [ 0.352196540000000, -1.432708820000000, 0.285301830000000 ] - [ 0.190448850000000, 0.286870260000000, -2.889490450000000 ]- # 2 (N) - [ -2.764189060000000, 0.604406050000000, -0.078003850000000 ] - [ 0.352196540000000, -1.432708820000000, -0.285301830000000 ] - [ -0.190448850000000, -0.286870260000000, -2.889490450000000 ]- # 3 (N) - [ -2.764189060000000, -0.604406050000000, -0.078003850000000 ] - [ -0.352196540000000, -1.432708820000000, 0.285301830000000 ] - [ -0.190448850000000, 0.286870260000000, -2.889490450000000 ]- # 4 (N) - [ -2.764189060000000, -0.604406050000000, 0.078003850000000 ] - [ -0.352196540000000, -1.432708820000000, -0.285301830000000 ] - [ 0.190448850000000, -0.286870260000000, -2.889490450000000 ]- # 5 (O) - [ -1.577070390000000, 0.238513160000000, -0.020121590000000 ] - [ 0.209620900000000, -2.306981800000000, 0.065882450000000 ] - [ -0.010681550000000, 0.056600310000000, -1.622390540000000 ]- # 6 (O) - [ -1.577070390000000, -0.238513160000000, -0.020121590000000 ] - [ -0.209620900000000, -2.306981800000000, -0.065882450000000 ] - [ -0.010681550000000, -0.056600310000000, -1.622390540000000 ]- # 7 (O) - [ -1.577070390000000, -0.238513160000000, 0.020121590000000 ] - [ -0.209620900000000, -2.306981800000000, 0.065882450000000 ] - [ 0.010681550000000, 0.056600310000000, -1.622390540000000 ]- # 8 (O) - [ -1.577070390000000, 0.238513160000000, 0.020121590000000 ] - [ 0.209620900000000, -2.306981800000000, -0.065882450000000 ] - [ 0.010681550000000, -0.056600310000000, -1.622390540000000 ]- # 9 (K) - [ 1.112328340000000, -0.060710470000000, -0.006269590000000 ] - [ -0.037120220000000, 1.377218340000000, 0.009117130000000 ] - [ -0.007644770000000, 0.028564140000000, 1.154662170000000 ]- # 10 (K) - [ 1.112328340000000, 0.060710470000000, 0.006269590000000 ] - [ 0.037120220000000, 1.377218340000000, 0.009117130000000 ] - [ 0.007644770000000, 0.028564140000000, 1.154662170000000 ]- # 11 (K) - [ 1.112328340000000, -0.060710470000000, 0.006269590000000 ] - [ -0.037120220000000, 1.377218340000000, -0.009117130000000 ] - [ 0.007644770000000, -0.028564140000000, 1.154662170000000 ]- # 12 (K) - [ 1.112328340000000, 0.060710470000000, -0.006269590000000 ] - [ 0.037120220000000, 1.377218340000000, -0.009117130000000 ] - [ -0.007644770000000, -0.028564140000000, 1.154662170000000 ]- # 13 (Ge) - [ 3.228931100000000, 0.252443900000000, -0.082750290000000 ] - [ -0.047930530000000, 2.362472290000000, -0.028742680000000 ] - [ -0.015888640000000, -0.198041900000000, 3.357218830000000 ]- # 14 (Ge) - [ 3.228931100000000, 0.252443900000000, 0.082750290000000 ] - [ -0.047930530000000, 2.362472290000000, 0.028742680000000 ] - [ 0.015888640000000, 0.198041900000000, 3.357218830000000 ]- # 15 (Ge) - [ 3.228931100000000, -0.252443900000000, 0.082750290000000 ] - [ 0.047930530000000, 2.362472290000000, -0.028742680000000 ] - [ 0.015888640000000, -0.198041900000000, 3.357218830000000 ]- # 16 (Ge) - [ 3.228931100000000, -0.252443900000000, -0.082750290000000 ] - [ 0.047930530000000, 2.362472290000000, 0.028742680000000 ] - [ -0.015888640000000, 0.198041900000000, 3.357218830000000 ]dielectric_constant: - [ 3.704139370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.294331730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.837568700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2393125100000000, 0.0920821300000000, 0.0288719000000000 ] - [ 0.0086949200000000, 0.0018506000000000, -0.0005501300000000 ] - [ -0.0002611100000000, 0.0023186800000000, -0.0000264600000000 ] - [ 0.0004699100000000, 0.0022386300000000, -0.0000022400000000 ] - [ -0.0034967400000000, 0.0035593800000000, -0.0003019400000000 ] - [ 0.0022461000000000, 0.0020636500000000, -0.0001765200000000 ] - [ -0.0001441800000000, 0.0023671600000000, 0.0000251200000000 ] - [ 0.0003886000000000, 0.0023363800000000, -0.0000752400000000 ] - [ 0.0025020700000000, -0.0028225200000000, -0.0013374700000000 ] - [ -0.0003167900000000, -0.0029247000000000, 0.0060286300000000 ] - [ 0.0000527300000000, -0.0026608200000000, -0.0000997300000000 ] - [ -0.0001667300000000, -0.0025373000000000, -0.0000290400000000 ] - [ 0.0024989600000000, -0.0027916400000000, 0.0014460700000000 ] - [ -0.0003103900000000, -0.0038005800000000, -0.0129280000000000 ] - [ 0.0000639200000000, -0.0026123200000000, -0.0000577800000000 ] - [ -0.0001545700000000, -0.0024863300000000, -0.0000944000000000 ] - [ 0.0000816700000000, 0.0042241100000000, -0.0081499200000000 ] - [ 0.0027548800000000, 0.0033705300000000, 0.0012450400000000 ] - [ -0.0004662500000000, 0.0022084500000000, -0.0000660300000000 ] - [ 0.0001420300000000, 0.0023678400000000, 0.0000232800000000 ] - [ 0.0000362200000000, 0.0010795000000000, 0.0129907200000000 ] - [ 0.0027663900000000, 0.0035836400000000, -0.0013885200000000 ] - [ -0.0004522200000000, 0.0022609200000000, -0.0000426200000000 ] - [ 0.0001042800000000, 0.0023917900000000, -0.0000332700000000 ] - [ 0.0230338100000000, 0.0033394800000000, -0.0035770700000000 ] - [ 0.0226356300000000, -0.0056000700000000, 0.0002626400000000 ] - [ 0.0001382900000000, -0.0027837700000000, -0.0000209900000000 ] - [ 0.0001120800000000, -0.0025117800000000, -0.0000567900000000 ] - [ 0.0013970500000000, -0.0017045000000000, 0.0004596700000000 ] - [ 0.0013845600000000, -0.0019943100000000, -0.0010168600000000 ] - [ 0.0001115100000000, -0.0026366000000000, -0.0001619900000000 ] - [ 0.0001204200000000, -0.0024939200000000, -0.0000427300000000 ] - [ 0.0084282100000000, -0.0118065600000000, -0.0036258200000000 ] - [ 0.0024642700000000, 0.0020387200000000, 0.0003335500000000 ] - [ -0.0000318400000000, 0.0003321500000000, -0.0001140400000000 ] - [ 0.0007426900000000, -0.0005475700000000, -0.0000490000000000 ] - [ -0.0002236500000000, -0.0008237200000000, 0.0004207800000000 ] - [ 0.0008056000000000, 0.0007456300000000, -0.0003585400000000 ] - [ 0.0001294500000000, 0.0002796500000000, -0.0000660600000000 ] - [ 0.0005423900000000, -0.0002358800000000, -0.0001231300000000 ] - [ 0.0033447700000000, 0.0021626100000000, -0.0007641700000000 ] - [ -0.0021343400000000, -0.0082806400000000, 0.0026078700000000 ] - [ 0.0007282600000000, -0.0007604900000000, -0.0000829500000000 ] - [ -0.0000696800000000, 0.0002630000000000, -0.0000248300000000 ] - [ 0.0011762000000000, 0.0003576100000000, 0.0000537100000000 ] - [ -0.0007594300000000, -0.0010136900000000, -0.0009920300000000 ] - [ 0.0004988000000000, -0.0003254300000000, -0.0001082800000000 ] - [ 0.0001724500000000, -0.0001389000000000, -0.0001853700000000 ] - [ -0.0024223600000000, 0.0004940800000000, 0.0001838600000000 ] - [ 0.0010604800000000, 0.0004014700000000, -0.0003946700000000 ] - [ -0.0006314500000000, -0.0003952700000000, 0.0000676200000000 ] - [ -0.0000888300000000, 0.0002275500000000, -0.0001359300000000 ] - [ -0.0062537100000000, 0.0030409800000000, -0.0023568200000000 ] - [ 0.0010342900000000, 0.0004712700000000, 0.0001089400000000 ] - [ -0.0006707800000000, -0.0003607500000000, -0.0002275200000000 ] - [ -0.0000427800000000, 0.0002318300000000, -0.0000571400000000 ] - [ -0.0005415400000000, 0.0013957200000000, -0.0004030400000000 ] - [ 0.0006706600000000, -0.0008502000000000, 0.0002189600000000 ] - [ -0.0003088100000000, -0.0010067800000000, -0.0003894800000000 ] - [ -0.0002624700000000, -0.0000526300000000, -0.0000584000000000 ] - [ -0.0004897900000000, 0.0020565400000000, 0.0012591500000000 ] - [ 0.0007256900000000, -0.0023194000000000, -0.0017353400000000 ] - [ -0.0003703200000000, -0.0008504700000000, 0.0001632100000000 ] - [ -0.0002318900000000, 0.0000703900000000, -0.0001402100000000 ] - [ -0.0000064600000000, 0.0002184100000000, 0.0014224600000000 ] - [ -0.0001343000000000, -0.0008235200000000, -0.0001780000000000 ] - [ 0.0002330000000000, -0.0006302300000000, 0.0001334700000000 ] - [ -0.0001539800000000, -0.0000541300000000, -0.0000129500000000 ] - [ -0.0000275800000000, 0.0005914700000000, -0.0013262300000000 ] - [ -0.0005104500000000, -0.0012075800000000, 0.0005559200000000 ] - [ 0.0002208600000000, -0.0007484700000000, 0.0000800500000000 ] - [ -0.0001337500000000, 0.0000751100000000, 0.0002177900000000 ] - [ -0.0018074400000000, -0.0001287300000000, 0.0000682400000000 ] - [ 0.0028803800000000, 0.0007657700000000, 0.0000927800000000 ] - [ -0.0002955500000000, -0.0007231100000000, 0.0001008100000000 ] - [ 0.0002193200000000, 0.0003638300000000, 0.0001545400000000 ] - [ -0.0005652800000000, -0.0003259800000000, 0.0001370600000000 ] - [ 0.0003769300000000, -0.0006285600000000, 0.0004621400000000 ] - [ -0.0002382600000000, -0.0005400300000000, 0.0001103800000000 ] - [ 0.0001105800000000, -0.0001207500000000, 0.0001158900000000 ] - [ 0.0007928500000000, -0.0015335000000000, 0.0006233400000000 ] - [ -0.0013912900000000, 0.0015023600000000, -0.0002311400000000 ] - [ 0.0002562000000000, 0.0018432700000000, 0.0000024000000000 ] - [ -0.0002908500000000, 0.0001625600000000, 0.0000848700000000 ] - [ 0.0004259000000000, 0.0000220600000000, -0.0000442000000000 ] - [ -0.0005650500000000, 0.0007365600000000, 0.0002819500000000 ] - [ 0.0001004000000000, 0.0006903700000000, 0.0001867400000000 ] - [ -0.0001647400000000, 0.0003148700000000, 0.0001391800000000 ] - [ 0.0009506400000000, 0.0005711000000000, -0.0004213100000000 ] - [ -0.0006011400000000, 0.0002601600000000, 0.0002929400000000 ] - [ 0.0004264300000000, 0.0004993000000000, 0.0001216700000000 ] - [ -0.0002580900000000, 0.0005615200000000, 0.0002054700000000 ] - [ 0.0014296300000000, 0.0009867000000000, 0.0006119700000000 ] - [ -0.0009332600000000, 0.0002315100000000, -0.0000865700000000 ] - [ 0.0003808700000000, 0.0002320700000000, 0.0000674400000000 ] - [ -0.0002419700000000, 0.0005360900000000, 0.0000171200000000 ] - [ -0.0048658100000000, -0.0032267600000000, -0.0078863700000000 ] - [ -0.0051396400000000, 0.0019599400000000, 0.0080171200000000 ] - [ -0.0014695000000000, 0.0006973900000000, -0.0001179900000000 ] - [ -0.0014869000000000, 0.0000096500000000, 0.0000890000000000 ] - [ -0.0037268200000000, -0.0031823800000000, 0.0011589300000000 ] - [ -0.0047140700000000, 0.0004591000000000, -0.0004860500000000 ] - [ -0.0014973700000000, 0.0008288800000000, 0.0000740000000000 ] - [ -0.0014758300000000, 0.0000862200000000, 0.0000515200000000 ] - [ 0.0964606800000000, -0.0244661000000000, -0.0358691000000000 ] - [ -0.0072128100000000, -0.0067576700000000, -0.0039260400000000 ] - [ 0.0019221700000000, -0.0000404700000000, 0.0000079300000000 ] - [ 0.0010193700000000, 0.0003976800000000, 0.0000090700000000 ] - [ 0.0039393500000000, 0.0015631500000000, -0.0036812900000000 ] - [ -0.0007103800000000, -0.0012365600000000, 0.0010883600000000 ] - [ 0.0017717000000000, -0.0001330700000000, 0.0000137000000000 ] - [ 0.0011514500000000, 0.0002118700000000, 0.0000710600000000 ] - [ -0.0081377100000000, -0.0004316200000000, 0.0050582000000000 ] - [ 0.0691106100000000, -0.0431872900000000, 0.0241638700000000 ] - [ 0.0012343900000000, 0.0006427400000000, 0.0000084400000000 ] - [ 0.0015468500000000, 0.0001321600000000, 0.0000071600000000 ] - [ -0.0009993700000000, -0.0001951600000000, -0.0006357600000000 ] - [ 0.0056188000000000, 0.0000503700000000, 0.0049732100000000 ] - [ 0.0012542800000000, 0.0003174400000000, -0.0000108800000000 ] - [ 0.0015613600000000, 0.0001494400000000, 0.0001164300000000 ] - [ 0.0300429700000000, -0.0036157700000000, -0.0109562100000000 ] - [ -0.0054792200000000, 0.0000159100000000, -0.0001087300000000 ] - [ -0.0010255300000000, 0.0003115900000000, 0.0000866500000000 ] - [ -0.0017896100000000, -0.0000972900000000, 0.0000042500000000 ] - [ 0.0070151400000000, -0.0014289100000000, 0.0002174300000000 ] - [ -0.0052240600000000, 0.0001288900000000, 0.0002279900000000 ] - [ -0.0010062000000000, 0.0003559000000000, 0.0000271500000000 ] - [ -0.0018178900000000, -0.0001023000000000, 0.0000785700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2359387000000000, -0.0882352400000000, -0.0233884000000000 ] - [ -0.0084411300000000, 0.0030421500000000, 0.0004632700000000 ] - [ 0.0004740700000000, 0.0025915300000000, -0.0000545000000000 ] - [ -0.0002547100000000, 0.0026795400000000, -0.0000896200000000 ] - [ 0.0037076900000000, 0.0013480200000000, 0.0002055300000000 ] - [ -0.0020028200000000, 0.0028428500000000, 0.0000849400000000 ] - [ 0.0003458300000000, 0.0025505300000000, -0.0001012900000000 ] - [ -0.0001486800000000, 0.0025724700000000, -0.0000324700000000 ] - [ -0.0027225100000000, -0.0020880300000000, 0.0012173700000000 ] - [ 0.0000825600000000, -0.0019669100000000, -0.0061837600000000 ] - [ -0.0002926300000000, -0.0022341500000000, 0.0000345500000000 ] - [ -0.0000567300000000, -0.0023811600000000, -0.0000893000000000 ] - [ -0.0027284100000000, -0.0021183700000000, -0.0015219400000000 ] - [ 0.0000968300000000, -0.0011009600000000, 0.0128459300000000 ] - [ -0.0002911500000000, -0.0023040100000000, -0.0000587000000000 ] - [ -0.0000604500000000, -0.0024190500000000, 0.0000189900000000 ] - [ -0.0002658100000000, 0.0006896900000000, 0.0079190000000000 ] - [ -0.0029751600000000, 0.0015429200000000, -0.0013632600000000 ] - [ 0.0002102300000000, 0.0026994000000000, -0.0000574100000000 ] - [ -0.0003450000000000, 0.0025499400000000, -0.0001142500000000 ] - [ -0.0003078600000000, 0.0038433100000000, -0.0130684400000000 ] - [ -0.0029704600000000, 0.0013328600000000, 0.0013013600000000 ] - [ 0.0002212400000000, 0.0026522100000000, -0.0000679700000000 ] - [ -0.0003537600000000, 0.0025096000000000, -0.0000631000000000 ] - [ -0.0223816900000000, -0.0081182000000000, 0.0034658900000000 ] - [ -0.0227786800000000, 0.0007964600000000, -0.0003179800000000 ] - [ 0.0001247500000000, -0.0021088500000000, -0.0000625100000000 ] - [ 0.0001133200000000, -0.0024006200000000, -0.0000486200000000 ] - [ -0.0011574300000000, -0.0031984500000000, -0.0005616200000000 ] - [ -0.0011543800000000, -0.0029151800000000, 0.0009197400000000 ] - [ 0.0001157600000000, -0.0022694600000000, 0.0000748200000000 ] - [ 0.0001288600000000, -0.0024064800000000, -0.0000453600000000 ] - [ -0.0076531500000000, 0.0119103800000000, 0.0033743200000000 ] - [ -0.0017979900000000, -0.0017342400000000, -0.0005216000000000 ] - [ 0.0006929500000000, -0.0000324100000000, -0.0000718800000000 ] - [ -0.0000791800000000, 0.0008699500000000, -0.0001386300000000 ] - [ 0.0008774300000000, 0.0011416300000000, -0.0006192300000000 ] - [ -0.0001412300000000, -0.0004198100000000, 0.0001689000000000 ] - [ 0.0005306800000000, 0.0000338600000000, -0.0001214300000000 ] - [ 0.0001193200000000, 0.0005459800000000, -0.0000643300000000 ] - [ -0.0026615300000000, -0.0024545300000000, 0.0005650000000000 ] - [ 0.0028395100000000, 0.0079776400000000, -0.0027901900000000 ] - [ -0.0000750800000000, 0.0004128100000000, -0.0001059200000000 ] - [ 0.0007293700000000, -0.0005723600000000, -0.0001602900000000 ] - [ -0.0005163200000000, -0.0006800300000000, -0.0002416900000000 ] - [ 0.0014141800000000, 0.0006928700000000, 0.0007996500000000 ] - [ 0.0001645400000000, 0.0000179100000000, -0.0000789300000000 ] - [ 0.0004812200000000, -0.0001968400000000, -0.0000061600000000 ] - [ 0.0017552400000000, -0.0001665200000000, -0.0003758900000000 ] - [ -0.0017130900000000, -0.0000710000000000, 0.0002002000000000 ] - [ -0.0000252000000000, 0.0007399400000000, -0.0002578100000000 ] - [ -0.0005743200000000, 0.0000739900000000, -0.0000518200000000 ] - [ 0.0056296000000000, -0.0026214600000000, 0.0020775400000000 ] - [ -0.0016896200000000, -0.0001482300000000, -0.0002925600000000 ] - [ 0.0000080800000000, 0.0006717100000000, 0.0000380500000000 ] - [ -0.0006122000000000, 0.0001066400000000, -0.0001316100000000 ] - [ -0.0001148100000000, -0.0017209400000000, 0.0002083800000000 ] - [ -0.0013215200000000, 0.0005195000000000, -0.0004106900000000 ] - [ -0.0003526700000000, 0.0006893900000000, 0.0001998200000000 ] - [ -0.0003926400000000, -0.0002786300000000, -0.0001315800000000 ] - [ -0.0001822600000000, -0.0023777000000000, -0.0014355000000000 ] - [ -0.0013692600000000, 0.0019885600000000, 0.0015534300000000 ] - [ -0.0002902800000000, 0.0005240800000000, -0.0003514200000000 ] - [ -0.0004282300000000, -0.0003728200000000, -0.0000466100000000 ] - [ 0.0001224500000000, -0.0010676000000000, -0.0011983100000000 ] - [ 0.0002465200000000, -0.0000277800000000, 0.0003974200000000 ] - [ -0.0001161600000000, -0.0002239600000000, 0.0000832100000000 ] - [ 0.0002666200000000, -0.0007970100000000, 0.0002301600000000 ] - [ 0.0001476800000000, -0.0014359900000000, 0.0015305100000000 ] - [ 0.0006153100000000, 0.0003552100000000, -0.0003432300000000 ] - [ -0.0001057200000000, -0.0001061100000000, 0.0001370200000000 ] - [ 0.0002471100000000, -0.0009257200000000, -0.0000004300000000 ] - [ 0.0016859800000000, -0.0007180500000000, 0.0001489600000000 ] - [ -0.0029792100000000, -0.0016366200000000, 0.0001058000000000 ] - [ 0.0001788700000000, -0.0001345500000000, 0.0001145700000000 ] - [ -0.0003339600000000, -0.0012110900000000, 0.0000642100000000 ] - [ 0.0004488000000000, -0.0005264000000000, 0.0000812500000000 ] - [ -0.0004926300000000, -0.0002245700000000, -0.0002341600000000 ] - [ 0.0001217100000000, -0.0003146100000000, 0.0001089300000000 ] - [ -0.0002261600000000, -0.0007316900000000, 0.0001011900000000 ] - [ -0.0008971000000000, 0.0023777700000000, -0.0004059200000000 ] - [ 0.0012679400000000, -0.0006513700000000, 0.0004488500000000 ] - [ -0.0003695800000000, -0.0009855000000000, 0.0002119400000000 ] - [ 0.0001737600000000, 0.0006907300000000, 0.0001332900000000 ] - [ -0.0005385500000000, 0.0008330000000000, 0.0002614300000000 ] - [ 0.0004463000000000, 0.0001173500000000, -0.0000638000000000 ] - [ -0.0002123800000000, 0.0001626000000000, 0.0000340600000000 ] - [ 0.0000469100000000, 0.0005369300000000, 0.0000774400000000 ] - [ -0.0008318900000000, 0.0002801400000000, 0.0006350500000000 ] - [ 0.0007125000000000, 0.0005914400000000, -0.0000729200000000 ] - [ -0.0003091700000000, 0.0003530400000000, 0.0000978700000000 ] - [ 0.0003707400000000, 0.0002935700000000, 0.0000118900000000 ] - [ -0.0013144900000000, -0.0001221600000000, -0.0003875900000000 ] - [ 0.0010441900000000, 0.0006172100000000, 0.0002997900000000 ] - [ -0.0002651300000000, 0.0006100400000000, 0.0001467300000000 ] - [ 0.0003568400000000, 0.0003181800000000, 0.0002004300000000 ] - [ 0.0020146100000000, 0.0034579300000000, 0.0078581700000000 ] - [ 0.0022275800000000, -0.0017237400000000, -0.0079928700000000 ] - [ -0.0014042500000000, -0.0004553200000000, 0.0001817100000000 ] - [ -0.0013967700000000, 0.0002350900000000, -0.0000246800000000 ] - [ 0.0008433000000000, 0.0034145700000000, -0.0010776800000000 ] - [ 0.0018176700000000, -0.0002201900000000, 0.0005583100000000 ] - [ -0.0013817100000000, -0.0005838200000000, -0.0000082100000000 ] - [ -0.0014015300000000, 0.0001552000000000, 0.0000161400000000 ] - [ -0.0887337400000000, 0.0225450700000000, 0.0329535300000000 ] - [ 0.0100838800000000, 0.0065126700000000, 0.0040086900000000 ] - [ 0.0009597300000000, -0.0002084300000000, 0.0000581100000000 ] - [ 0.0018624700000000, -0.0006404600000000, 0.0000553800000000 ] - [ -0.0010569800000000, -0.0018056300000000, 0.0037923400000000 ] - [ 0.0035739100000000, 0.0009928100000000, -0.0010179900000000 ] - [ 0.0011138200000000, -0.0001122200000000, 0.0000519200000000 ] - [ 0.0017226500000000, -0.0004536800000000, -0.0000063200000000 ] - [ 0.0109843300000000, 0.0006858900000000, -0.0049471900000000 ] - [ -0.0680554400000000, 0.0459089600000000, -0.0259108100000000 ] - [ 0.0016441800000000, -0.0003965300000000, 0.0000578000000000 ] - [ 0.0013330900000000, 0.0001072500000000, 0.0000596000000000 ] - [ 0.0038786900000000, 0.0004381700000000, 0.0007004400000000 ] - [ -0.0027264600000000, 0.0002035100000000, -0.0048647700000000 ] - [ 0.0016268600000000, -0.0000749500000000, 0.0000782800000000 ] - [ 0.0013169100000000, 0.0000910200000000, -0.0000470800000000 ] - [ -0.0326731200000000, 0.0034546300000000, 0.0105401900000000 ] - [ 0.0025878300000000, -0.0002547500000000, 0.0001521700000000 ] - [ -0.0018466800000000, -0.0005504100000000, -0.0000226100000000 ] - [ -0.0010899100000000, -0.0001458100000000, 0.0000627600000000 ] - [ -0.0098581000000000, 0.0011911100000000, -0.0001338700000000 ] - [ 0.0023336500000000, -0.0003682300000000, -0.0001561600000000 ] - [ -0.0018700300000000, -0.0005984900000000, 0.0000405400000000 ] - [ -0.0010605100000000, -0.0001453400000000, -0.0000118500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0914825200000000, -0.1214180400000000, 0.0637692600000000 ] - [ -0.0004791800000000, 0.0013660400000000, -0.0000653600000000 ] - [ -0.0000168700000000, 0.0036378000000000, -0.0001734500000000 ] - [ -0.0001098700000000, 0.0029844700000000, -0.0000957500000000 ] - [ 0.0012254900000000, 0.0011585900000000, -0.0002531100000000 ] - [ -0.0002735300000000, 0.0020626700000000, 0.0000678400000000 ] - [ 0.0000287900000000, 0.0030278200000000, -0.0002417600000000 ] - [ 0.0000016800000000, 0.0027628200000000, -0.0001195100000000 ] - [ -0.0004690900000000, -0.0029135500000000, -0.0003942000000000 ] - [ -0.0014965700000000, -0.0048635500000000, -0.0039661500000000 ] - [ -0.0002628400000000, -0.0020686100000000, 0.0000588900000000 ] - [ -0.0001406800000000, -0.0017377700000000, 0.0002845800000000 ] - [ -0.0004994200000000, -0.0029114900000000, 0.0002163500000000 ] - [ -0.0006030900000000, -0.0048755600000000, 0.0053045300000000 ] - [ -0.0003458300000000, -0.0020645200000000, -0.0000361800000000 ] - [ -0.0001949000000000, -0.0017308400000000, 0.0000073900000000 ] - [ 0.0012651900000000, -0.0011652700000000, -0.0011758700000000 ] - [ -0.0012432200000000, 0.0013980900000000, -0.0002191400000000 ] - [ 0.0000640400000000, 0.0030858000000000, -0.0001709000000000 ] - [ -0.0000856300000000, 0.0029068900000000, -0.0001900800000000 ] - [ -0.0018986600000000, -0.0011348900000000, -0.0027158800000000 ] - [ -0.0010296300000000, 0.0013914900000000, 0.0004688600000000 ] - [ 0.0001200200000000, 0.0030908800000000, -0.0001465300000000 ] - [ -0.0000170800000000, 0.0029124500000000, -0.0001438200000000 ] - [ 0.0032777800000000, -0.0062409500000000, -0.0006228200000000 ] - [ -0.0056486500000000, -0.0062360400000000, 0.0000640000000000 ] - [ 0.0001819800000000, -0.0017155000000000, 0.0000891200000000 ] - [ 0.0004680300000000, -0.0017154500000000, 0.0000580700000000 ] - [ -0.0003365700000000, -0.0030991700000000, -0.0010232200000000 ] - [ -0.0006305100000000, -0.0031035400000000, -0.0001693200000000 ] - [ 0.0001658100000000, -0.0020763800000000, 0.0000751200000000 ] - [ 0.0002987800000000, -0.0020816700000000, -0.0000094700000000 ] - [ -0.0124017900000000, 0.0071944600000000, 0.0046750500000000 ] - [ 0.0014800600000000, -0.0020902100000000, 0.0000319300000000 ] - [ 0.0005641400000000, 0.0014084800000000, -0.0001270800000000 ] - [ -0.0001605900000000, 0.0013943900000000, -0.0000999300000000 ] - [ 0.0001066500000000, -0.0009302200000000, -0.0003901900000000 ] - [ 0.0007246100000000, -0.0009083700000000, -0.0002219600000000 ] - [ 0.0003683200000000, 0.0007187800000000, -0.0001046500000000 ] - [ 0.0001949200000000, 0.0007878000000000, -0.0001220000000000 ] - [ -0.0000649200000000, -0.0006810400000000, -0.0001119500000000 ] - [ -0.0076101400000000, 0.0136742300000000, -0.0058122700000000 ] - [ 0.0001081100000000, 0.0005933700000000, -0.0000497700000000 ] - [ 0.0007375000000000, 0.0024325100000000, 0.0001837500000000 ] - [ 0.0001834600000000, -0.0004156200000000, -0.0000486500000000 ] - [ 0.0004493200000000, -0.0005849200000000, 0.0000743300000000 ] - [ 0.0002728300000000, 0.0000832700000000, -0.0001170600000000 ] - [ 0.0005280300000000, 0.0007638800000000, -0.0003053600000000 ] - [ -0.0000198500000000, -0.0019208200000000, 0.0015283500000000 ] - [ -0.0009499900000000, -0.0007543500000000, 0.0002268300000000 ] - [ -0.0001192700000000, 0.0015031200000000, -0.0005360400000000 ] - [ -0.0003514200000000, 0.0006794300000000, -0.0001539700000000 ] - [ 0.0032410300000000, 0.0062334500000000, -0.0126766100000000 ] - [ -0.0009201900000000, -0.0009499100000000, -0.0002637200000000 ] - [ -0.0001218700000000, 0.0015929900000000, 0.0002226400000000 ] - [ -0.0003222900000000, 0.0007260700000000, -0.0000572000000000 ] - [ 0.0001281000000000, -0.0010331300000000, -0.0006577600000000 ] - [ -0.0011074300000000, -0.0004339400000000, -0.0007346600000000 ] - [ -0.0005405900000000, 0.0007061700000000, 0.0002431400000000 ] - [ -0.0002183200000000, 0.0002129100000000, 0.0000161200000000 ] - [ 0.0009443000000000, -0.0010825100000000, 0.0008992500000000 ] - [ -0.0009550100000000, -0.0003176000000000, 0.0007726800000000 ] - [ -0.0007587200000000, 0.0010018400000000, -0.0003493100000000 ] - [ -0.0000913700000000, 0.0005535000000000, -0.0001532900000000 ] - [ 0.0003651800000000, -0.0003509300000000, -0.0011878700000000 ] - [ -0.0003435800000000, -0.0000660500000000, -0.0001585600000000 ] - [ -0.0001186500000000, -0.0007401900000000, 0.0002676300000000 ] - [ 0.0003310700000000, -0.0009572400000000, 0.0003902700000000 ] - [ 0.0014347300000000, -0.0007099700000000, 0.0015152300000000 ] - [ -0.0011704200000000, -0.0000384200000000, 0.0003470700000000 ] - [ -0.0001245500000000, -0.0008532400000000, -0.0000502200000000 ] - [ 0.0003232500000000, -0.0009657200000000, -0.0001580800000000 ] - [ 0.0010502100000000, -0.0001220900000000, 0.0001271600000000 ] - [ 0.0004582100000000, 0.0045856100000000, -0.0000264700000000 ] - [ -0.0000623500000000, -0.0007108300000000, 0.0001160500000000 ] - [ -0.0001617700000000, -0.0021900900000000, 0.0000444600000000 ] - [ 0.0001676700000000, -0.0002566000000000, 0.0001469200000000 ] - [ -0.0003218100000000, -0.0001221900000000, 0.0009992800000000 ] - [ -0.0000469600000000, -0.0006172500000000, 0.0000906300000000 ] - [ -0.0000663100000000, -0.0008314700000000, 0.0000864400000000 ] - [ -0.0022549400000000, -0.0011679800000000, 0.0007513200000000 ] - [ 0.0014324500000000, 0.0000212000000000, 0.0001129600000000 ] - [ 0.0002496300000000, -0.0011832600000000, 0.0000021200000000 ] - [ -0.0004240300000000, 0.0001454300000000, 0.0000178900000000 ] - [ -0.0002684300000000, 0.0005129000000000, 0.0000185800000000 ] - [ 0.0001375400000000, 0.0002549600000000, 0.0001018400000000 ] - [ 0.0001368000000000, 0.0001098500000000, 0.0002704100000000 ] - [ -0.0002155000000000, 0.0003428800000000, 0.0002045100000000 ] - [ -0.0003633300000000, 0.0001607300000000, 0.0016848700000000 ] - [ 0.0002330400000000, 0.0003604900000000, 0.0002088100000000 ] - [ -0.0000413100000000, -0.0000898000000000, -0.0003413500000000 ] - [ 0.0002022600000000, 0.0003237300000000, -0.0000313200000000 ] - [ 0.0002208600000000, -0.0012129800000000, -0.0022893500000000 ] - [ 0.0001715600000000, 0.0003481100000000, 0.0000008200000000 ] - [ -0.0000413600000000, -0.0011065100000000, 0.0004852600000000 ] - [ 0.0001828700000000, 0.0002889600000000, 0.0002370800000000 ] - [ -0.0028238700000000, 0.0032559000000000, -0.0023975800000000 ] - [ -0.0001532200000000, 0.0007746800000000, -0.0023273600000000 ] - [ -0.0012873300000000, -0.0010535800000000, 0.0000915600000000 ] - [ -0.0015157800000000, -0.0006749600000000, 0.0000757900000000 ] - [ -0.0013172700000000, 0.0011288400000000, 0.0005495800000000 ] - [ 0.0005842000000000, 0.0005032400000000, 0.0005591700000000 ] - [ -0.0013837500000000, -0.0008146800000000, 0.0000134600000000 ] - [ -0.0015935000000000, -0.0003825200000000, 0.0000524800000000 ] - [ -0.0209665600000000, 0.0279132700000000, 0.0041686200000000 ] - [ 0.0026916400000000, 0.0043673000000000, 0.0014593100000000 ] - [ 0.0013976300000000, -0.0013957500000000, -0.0000086700000000 ] - [ 0.0015413200000000, -0.0013584800000000, -0.0000424900000000 ] - [ 0.0012861100000000, 0.0004003700000000, 0.0014599300000000 ] - [ 0.0020376200000000, 0.0016165400000000, -0.0001706600000000 ] - [ 0.0013899400000000, -0.0007807900000000, 0.0000666700000000 ] - [ 0.0014850200000000, -0.0008241800000000, 0.0000611800000000 ] - [ 0.0019124900000000, -0.0002237500000000, 0.0008634100000000 ] - [ -0.0428946100000000, 0.0567620600000000, -0.0286220600000000 ] - [ 0.0015517000000000, -0.0006720100000000, 0.0000227600000000 ] - [ 0.0011264000000000, -0.0018922500000000, -0.0001111900000000 ] - [ 0.0019822400000000, 0.0005370700000000, -0.0001118800000000 ] - [ -0.0002803900000000, 0.0007673000000000, -0.0012181200000000 ] - [ 0.0015521200000000, -0.0002273000000000, 0.0001236600000000 ] - [ 0.0013448100000000, -0.0008270100000000, 0.0000933400000000 ] - [ -0.0048405600000000, 0.0289907200000000, -0.0225520400000000 ] - [ -0.0006649300000000, 0.0012958900000000, -0.0004972300000000 ] - [ -0.0016140000000000, -0.0015433800000000, 0.0000028200000000 ] - [ -0.0014006000000000, -0.0007628200000000, -0.0000327500000000 ] - [ -0.0029491900000000, 0.0042700900000000, -0.0002020700000000 ] - [ -0.0005174800000000, 0.0010506400000000, 0.0001944400000000 ] - [ -0.0015372200000000, -0.0014287300000000, 0.0001095000000000 ] - [ -0.0013309500000000, -0.0007247700000000, 0.0000299000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0888074000000000, 0.1250112900000000, -0.0623431700000000 ] - [ 0.0007048000000000, 0.0035563300000000, -0.0000444900000000 ] - [ 0.0002484100000000, 0.0012843700000000, 0.0000882400000000 ] - [ 0.0003228400000000, 0.0019487900000000, -0.0000120600000000 ] - [ -0.0009956000000000, 0.0037616100000000, 0.0001542100000000 ] - [ 0.0004950300000000, 0.0028647900000000, -0.0001695400000000 ] - [ 0.0001870900000000, 0.0018941900000000, 0.0001646600000000 ] - [ 0.0002244900000000, 0.0021613800000000, 0.0000395300000000 ] - [ 0.0002267800000000, -0.0020073600000000, 0.0002995000000000 ] - [ 0.0012252900000000, -0.0000691900000000, 0.0038066500000000 ] - [ 0.0000477800000000, -0.0028583300000000, -0.0001472400000000 ] - [ -0.0000832200000000, -0.0032072900000000, -0.0004082100000000 ] - [ 0.0002507300000000, -0.0020045000000000, -0.0003059100000000 ] - [ 0.0003593700000000, -0.0000627200000000, -0.0053837800000000 ] - [ 0.0000929900000000, -0.0028561100000000, -0.0000657600000000 ] - [ -0.0000322300000000, -0.0031937300000000, -0.0000935400000000 ] - [ -0.0014901800000000, 0.0060654400000000, 0.0010720900000000 ] - [ 0.0010085400000000, 0.0035311800000000, 0.0001292100000000 ] - [ -0.0003266100000000, 0.0018272200000000, 0.0000593300000000 ] - [ -0.0001549800000000, 0.0020209400000000, 0.0000721900000000 ] - [ 0.0016552500000000, 0.0060930100000000, 0.0025477300000000 ] - [ 0.0008082400000000, 0.0035351600000000, -0.0005656800000000 ] - [ -0.0003432600000000, 0.0018424000000000, 0.0000396400000000 ] - [ -0.0002088200000000, 0.0020120600000000, 0.0000506300000000 ] - [ -0.0031285400000000, 0.0012783900000000, 0.0005564100000000 ] - [ 0.0057858200000000, 0.0012794500000000, -0.0001616400000000 ] - [ 0.0000655700000000, -0.0032004500000000, -0.0001727100000000 ] - [ -0.0002369800000000, -0.0032116700000000, -0.0001507800000000 ] - [ 0.0005762600000000, -0.0018147900000000, 0.0009242600000000 ] - [ 0.0008532500000000, -0.0018159500000000, 0.0000743200000000 ] - [ 0.0000661400000000, -0.0028468800000000, -0.0001763100000000 ] - [ -0.0000579500000000, -0.0028333000000000, -0.0000819100000000 ] - [ 0.0131898900000000, -0.0069684900000000, -0.0049117200000000 ] - [ -0.0008247500000000, 0.0024339900000000, -0.0002178500000000 ] - [ 0.0001042000000000, -0.0010752100000000, -0.0000592400000000 ] - [ 0.0008271900000000, -0.0010762100000000, -0.0000849900000000 ] - [ 0.0005674300000000, 0.0012341600000000, 0.0001981900000000 ] - [ -0.0000524300000000, 0.0012203600000000, 0.0000388300000000 ] - [ 0.0002991500000000, -0.0003874000000000, -0.0000802700000000 ] - [ 0.0004748600000000, -0.0004691400000000, -0.0000611700000000 ] - [ 0.0007306900000000, 0.0003594300000000, -0.0000698300000000 ] - [ 0.0081369600000000, -0.0137605700000000, 0.0055287500000000 ] - [ 0.0005569600000000, -0.0009338300000000, -0.0001347500000000 ] - [ -0.0000653800000000, -0.0027437500000000, -0.0003655800000000 ] - [ 0.0004812100000000, 0.0000849800000000, -0.0001390400000000 ] - [ 0.0002198500000000, 0.0002632600000000, -0.0002602600000000 ] - [ 0.0003969600000000, -0.0003897400000000, -0.0000663400000000 ] - [ 0.0001356900000000, -0.0011101400000000, 0.0001186000000000 ] - [ -0.0006411400000000, 0.0022650300000000, -0.0017157400000000 ] - [ 0.0002793000000000, 0.0010731800000000, -0.0004078300000000 ] - [ -0.0005340700000000, -0.0011075700000000, 0.0003403600000000 ] - [ -0.0003119500000000, -0.0003345700000000, -0.0000323100000000 ] - [ -0.0039663100000000, -0.0059961700000000, 0.0126067000000000 ] - [ 0.0002476900000000, 0.0012686100000000, 0.0000789800000000 ] - [ -0.0005469500000000, -0.0012622300000000, -0.0004046000000000 ] - [ -0.0003458400000000, -0.0003922100000000, -0.0001300100000000 ] - [ -0.0007845400000000, 0.0006637700000000, 0.0004646900000000 ] - [ 0.0004440100000000, 0.0000685600000000, 0.0005412700000000 ] - [ -0.0001290900000000, -0.0010231000000000, -0.0004292300000000 ] - [ -0.0004470700000000, -0.0005531300000000, -0.0002027700000000 ] - [ -0.0015937600000000, 0.0007130900000000, -0.0010806200000000 ] - [ 0.0002825300000000, -0.0000048700000000, -0.0009523700000000 ] - [ 0.0000964200000000, -0.0013414900000000, 0.0001644400000000 ] - [ -0.0005828200000000, -0.0008532500000000, -0.0000263000000000 ] - [ -0.0002487900000000, -0.0005049200000000, 0.0014006100000000 ] - [ 0.0004610100000000, -0.0007860300000000, 0.0003770100000000 ] - [ 0.0002315000000000, -0.0001142500000000, -0.0000520400000000 ] - [ -0.0002128200000000, 0.0001044700000000, -0.0001722600000000 ] - [ -0.0013208600000000, -0.0001386300000000, -0.0013033300000000 ] - [ 0.0012832600000000, -0.0008123100000000, -0.0001351500000000 ] - [ 0.0002407000000000, -0.0000017300000000, 0.0002628700000000 ] - [ -0.0002060700000000, 0.0001159700000000, 0.0003687300000000 ] - [ -0.0011606900000000, -0.0007302600000000, 0.0000874900000000 ] - [ -0.0007161300000000, -0.0057598300000000, 0.0001473300000000 ] - [ -0.0000547800000000, -0.0001377000000000, 0.0001025600000000 ] - [ 0.0000440100000000, 0.0013319700000000, 0.0001682500000000 ] - [ -0.0002821900000000, -0.0005959200000000, 0.0000661800000000 ] - [ 0.0002031100000000, -0.0007306500000000, -0.0007778600000000 ] - [ -0.0000695800000000, -0.0002313000000000, 0.0001192800000000 ] - [ -0.0000503300000000, -0.0000197700000000, 0.0001295300000000 ] - [ 0.0021169800000000, 0.0020091600000000, -0.0005320300000000 ] - [ -0.0015402700000000, 0.0008315900000000, 0.0000981100000000 ] - [ -0.0003678700000000, 0.0020308000000000, 0.0002101500000000 ] - [ 0.0003105500000000, 0.0007069700000000, 0.0001947100000000 ] - [ 0.0001511500000000, 0.0003417600000000, 0.0001935700000000 ] - [ -0.0002535000000000, 0.0005962900000000, 0.0001152800000000 ] - [ -0.0002531600000000, 0.0007384300000000, -0.0000536200000000 ] - [ 0.0000989300000000, 0.0005072000000000, 0.0000121400000000 ] - [ 0.0004792800000000, 0.0006923900000000, -0.0014596600000000 ] - [ -0.0001144300000000, 0.0004907500000000, 0.0000051800000000 ] - [ 0.0001568500000000, 0.0009434500000000, 0.0005579000000000 ] - [ -0.0000853500000000, 0.0005276800000000, 0.0002465700000000 ] - [ -0.0000992400000000, 0.0020517300000000, 0.0024809700000000 ] - [ -0.0000559800000000, 0.0005088600000000, 0.0002155000000000 ] - [ 0.0001550400000000, 0.0019530000000000, -0.0002724100000000 ] - [ -0.0000682800000000, 0.0005633100000000, -0.0000232000000000 ] - [ -0.0000544500000000, -0.0029500000000000, 0.0024724100000000 ] - [ -0.0027310600000000, -0.0005029400000000, 0.0023770700000000 ] - [ -0.0015958200000000, 0.0013253200000000, -0.0000204900000000 ] - [ -0.0013678200000000, 0.0009430800000000, -0.0000065000000000 ] - [ -0.0015620200000000, -0.0008481300000000, -0.0004834700000000 ] - [ -0.0034597100000000, -0.0002364200000000, -0.0004916200000000 ] - [ -0.0014992300000000, 0.0010775600000000, 0.0000477300000000 ] - [ -0.0012884200000000, 0.0006520100000000, 0.0000141800000000 ] - [ 0.0239147200000000, -0.0278375800000000, -0.0041302600000000 ] - [ 0.0002042000000000, -0.0046342400000000, -0.0013869800000000 ] - [ 0.0014815900000000, 0.0011185000000000, 0.0000817300000000 ] - [ 0.0013427300000000, 0.0010952900000000, 0.0001143200000000 ] - [ 0.0015864700000000, -0.0006688100000000, -0.0013598600000000 ] - [ 0.0008500800000000, -0.0018807300000000, 0.0002350000000000 ] - [ 0.0015008700000000, 0.0005076300000000, 0.0000028200000000 ] - [ 0.0014049400000000, 0.0005474800000000, 0.0000060900000000 ] - [ 0.0009960000000000, 0.0004995300000000, -0.0008203800000000 ] - [ 0.0436899000000000, -0.0554866700000000, 0.0273293900000000 ] - [ 0.0013352500000000, 0.0009356700000000, 0.0000494100000000 ] - [ 0.0017610700000000, 0.0021605300000000, 0.0001900600000000 ] - [ 0.0009104300000000, -0.0002645300000000, 0.0001799700000000 ] - [ 0.0031652900000000, -0.0004937600000000, 0.0012995500000000 ] - [ 0.0013288700000000, 0.0004953400000000, -0.0000514400000000 ] - [ 0.0015353800000000, 0.0011006800000000, -0.0000257900000000 ] - [ 0.0019701700000000, -0.0289421000000000, 0.0226938600000000 ] - [ -0.0022116500000000, -0.0015681000000000, 0.0005660500000000 ] - [ -0.0012718700000000, 0.0012671600000000, 0.0000605300000000 ] - [ -0.0014828100000000, 0.0004903300000000, 0.0000993500000000 ] - [ 0.0000503500000000, -0.0045233900000000, 0.0002652500000000 ] - [ -0.0023628300000000, -0.0013193200000000, -0.0001309200000000 ] - [ -0.0013465200000000, 0.0011613200000000, -0.0000383400000000 ] - [ -0.0015499500000000, 0.0004457000000000, 0.0000390800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0266701800000000, 0.0663512000000000, -0.2430085600000000 ] - [ -0.0003964600000000, 0.0024538800000000, -0.0007387100000000 ] - [ 0.0001239200000000, 0.0023287400000000, -0.0002943200000000 ] - [ 0.0001510800000000, 0.0024137800000000, -0.0001678600000000 ] - [ -0.0001482200000000, 0.0022513400000000, 0.0059898000000000 ] - [ -0.0000150700000000, 0.0025785000000000, 0.0006818200000000 ] - [ 0.0001605900000000, 0.0022548200000000, 0.0001975000000000 ] - [ 0.0000951800000000, 0.0023737800000000, 0.0000916100000000 ] - [ -0.0015959800000000, -0.0027141600000000, -0.0002014200000000 ] - [ 0.0127154200000000, -0.0077792100000000, 0.0117830100000000 ] - [ -0.0001224600000000, -0.0024652500000000, -0.0000474300000000 ] - [ -0.0000478500000000, -0.0025276500000000, -0.0000541100000000 ] - [ 0.0011686100000000, -0.0021014700000000, -0.0002227000000000 ] - [ -0.0063098600000000, 0.0014782400000000, 0.0119819200000000 ] - [ -0.0000508700000000, -0.0025711700000000, -0.0000617300000000 ] - [ -0.0001660100000000, -0.0027825500000000, -0.0000442800000000 ] - [ -0.0130800900000000, -0.0001729700000000, 0.0171060400000000 ] - [ 0.0012257400000000, 0.0029686700000000, -0.0000402100000000 ] - [ -0.0001458400000000, 0.0023575600000000, -0.0000208300000000 ] - [ -0.0001275000000000, 0.0023547100000000, -0.0000153000000000 ] - [ 0.0080367400000000, 0.0013335600000000, 0.0173848700000000 ] - [ -0.0014307100000000, 0.0022789700000000, -0.0000563000000000 ] - [ -0.0000951600000000, 0.0023523000000000, -0.0000320400000000 ] - [ -0.0001926000000000, 0.0023280100000000, -0.0000259100000000 ] - [ 0.0003369100000000, -0.0025818600000000, -0.0057906300000000 ] - [ -0.0033795100000000, -0.0018759000000000, -0.0058300800000000 ] - [ 0.0000987100000000, -0.0025637300000000, -0.0002583000000000 ] - [ 0.0001379300000000, -0.0025904300000000, -0.0002668900000000 ] - [ -0.0008428600000000, -0.0023190000000000, 0.0059027400000000 ] - [ 0.0006081800000000, -0.0014802300000000, 0.0058921700000000 ] - [ 0.0001112400000000, -0.0025020600000000, 0.0001149300000000 ] - [ 0.0000042100000000, -0.0025773600000000, 0.0001114100000000 ] - [ -0.0018059300000000, 0.0025852200000000, -0.0053245800000000 ] - [ 0.0004871700000000, 0.0003388500000000, -0.0008810500000000 ] - [ 0.0002477300000000, -0.0001258900000000, -0.0002518700000000 ] - [ 0.0004856300000000, -0.0001564000000000, -0.0002190800000000 ] - [ 0.0008378200000000, -0.0011440400000000, 0.0027116300000000 ] - [ -0.0000747100000000, 0.0004306400000000, 0.0006530200000000 ] - [ 0.0003692200000000, 0.0001199900000000, 0.0000798300000000 ] - [ 0.0003211800000000, 0.0000440200000000, 0.0000531600000000 ] - [ 0.0004464100000000, -0.0000798600000000, -0.0006103900000000 ] - [ 0.0028865500000000, -0.0060973900000000, -0.0043275800000000 ] - [ 0.0002921900000000, -0.0000524100000000, -0.0002066500000000 ] - [ 0.0003338500000000, 0.0000846400000000, -0.0005318300000000 ] - [ 0.0002854500000000, -0.0000860300000000, 0.0003679900000000 ] - [ 0.0005467100000000, 0.0011014100000000, 0.0020038200000000 ] - [ 0.0003556800000000, -0.0002687600000000, 0.0000269600000000 ] - [ 0.0002234800000000, -0.0008016100000000, 0.0003809500000000 ] - [ 0.0003353000000000, 0.0026892700000000, 0.0024999600000000 ] - [ -0.0004215200000000, 0.0005277500000000, 0.0002978000000000 ] - [ -0.0003852000000000, -0.0003635400000000, 0.0001492100000000 ] - [ -0.0003549300000000, -0.0001029400000000, -0.0000293900000000 ] - [ -0.0031884200000000, -0.0128670600000000, 0.0078663400000000 ] - [ -0.0003564200000000, 0.0000051900000000, -0.0004857200000000 ] - [ -0.0003686600000000, 0.0001954900000000, -0.0003257500000000 ] - [ -0.0003141200000000, 0.0002013300000000, -0.0001565400000000 ] - [ -0.0013058600000000, -0.0018268800000000, 0.0008585400000000 ] - [ 0.0014078700000000, -0.0014698500000000, 0.0006357300000000 ] - [ -0.0003818700000000, 0.0001272800000000, 0.0000912000000000 ] - [ -0.0003095100000000, -0.0000080100000000, 0.0000162600000000 ] - [ 0.0008491600000000, 0.0014914900000000, -0.0008593000000000 ] - [ -0.0013827400000000, 0.0010781200000000, -0.0009557800000000 ] - [ -0.0000088500000000, -0.0007348600000000, -0.0002977600000000 ] - [ -0.0005538700000000, -0.0007121700000000, -0.0002246500000000 ] - [ 0.0005467800000000, -0.0013739300000000, -0.0006841100000000 ] - [ -0.0003124800000000, -0.0008346600000000, -0.0002115600000000 ] - [ 0.0001031100000000, -0.0001562800000000, 0.0000209400000000 ] - [ -0.0000141500000000, -0.0001132700000000, -0.0000217000000000 ] - [ -0.0013520000000000, 0.0005146300000000, 0.0008073300000000 ] - [ 0.0012576000000000, -0.0001355900000000, 0.0004287000000000 ] - [ 0.0000585900000000, -0.0006014400000000, 0.0001952700000000 ] - [ 0.0000289700000000, -0.0005012700000000, 0.0002495600000000 ] - [ 0.0001751700000000, -0.0005177000000000, 0.0004215000000000 ] - [ 0.0002159000000000, 0.0002889700000000, 0.0031834000000000 ] - [ -0.0000547300000000, -0.0003561200000000, 0.0002534800000000 ] - [ 0.0000018400000000, 0.0001041900000000, 0.0003150300000000 ] - [ -0.0002086000000000, -0.0004015300000000, -0.0002327500000000 ] - [ 0.0001917900000000, -0.0001854200000000, -0.0019229900000000 ] - [ -0.0000700300000000, -0.0004051000000000, -0.0000387200000000 ] - [ -0.0000477400000000, -0.0005177500000000, -0.0000983600000000 ] - [ 0.0005171100000000, 0.0010427800000000, 0.0011225200000000 ] - [ -0.0006247500000000, 0.0005161700000000, 0.0006261600000000 ] - [ -0.0001275400000000, 0.0001253600000000, 0.0004555200000000 ] - [ -0.0000542800000000, 0.0003789800000000, 0.0003258700000000 ] - [ -0.0002324000000000, 0.0001408400000000, -0.0006502000000000 ] - [ 0.0000969800000000, 0.0003436200000000, -0.0004235900000000 ] - [ -0.0002444300000000, 0.0007496100000000, -0.0002719200000000 ] - [ 0.0000718200000000, 0.0005484800000000, -0.0001197900000000 ] - [ 0.0002250200000000, 0.0014687600000000, -0.0008756700000000 ] - [ 0.0000700600000000, 0.0005687600000000, 0.0000143100000000 ] - [ 0.0000200500000000, 0.0000446800000000, -0.0001261300000000 ] - [ 0.0000919800000000, 0.0003191900000000, 0.0000254800000000 ] - [ 0.0003850000000000, -0.0016077700000000, 0.0005143600000000 ] - [ -0.0000131000000000, 0.0003157100000000, 0.0002002000000000 ] - [ 0.0000615100000000, 0.0017937400000000, 0.0004151700000000 ] - [ 0.0000706500000000, 0.0005349900000000, 0.0001938400000000 ] - [ -0.0095288700000000, -0.0035746000000000, 0.0041207200000000 ] - [ 0.0046388000000000, -0.0013297100000000, 0.0042954300000000 ] - [ -0.0015715600000000, 0.0005824500000000, 0.0002713200000000 ] - [ -0.0013738700000000, 0.0006097400000000, 0.0002917500000000 ] - [ 0.0059590800000000, 0.0062786900000000, -0.0041137000000000 ] - [ -0.0101361700000000, 0.0008822600000000, -0.0034408200000000 ] - [ -0.0013694600000000, 0.0000134300000000, -0.0001820800000000 ] - [ -0.0014208200000000, 0.0000878600000000, -0.0002033200000000 ] - [ -0.0312302600000000, 0.0041513200000000, 0.0461578900000000 ] - [ 0.0011334800000000, 0.0006176600000000, 0.0018319100000000 ] - [ 0.0014595800000000, 0.0001423500000000, 0.0001422000000000 ] - [ 0.0014295200000000, 0.0001900700000000, 0.0001218000000000 ] - [ 0.0022828500000000, 0.0009780200000000, -0.0108091200000000 ] - [ 0.0018037200000000, -0.0010093800000000, -0.0014242200000000 ] - [ 0.0013963000000000, -0.0000604200000000, -0.0000971600000000 ] - [ 0.0014840200000000, -0.0000126100000000, -0.0000771100000000 ] - [ 0.0017457800000000, 0.0003170600000000, 0.0010157700000000 ] - [ 0.0257985800000000, -0.0278032000000000, 0.0473607800000000 ] - [ 0.0014207700000000, 0.0000693800000000, 0.0001213200000000 ] - [ 0.0013793900000000, 0.0001906100000000, 0.0001749400000000 ] - [ 0.0016845200000000, -0.0000547900000000, -0.0010599700000000 ] - [ -0.0001272500000000, -0.0011265100000000, -0.0094715200000000 ] - [ 0.0014299700000000, 0.0002748000000000, -0.0000839600000000 ] - [ 0.0015273900000000, 0.0006836700000000, -0.0001594100000000 ] - [ -0.0121466300000000, -0.0223420600000000, 0.1089443600000000 ] - [ -0.0013515700000000, -0.0000050100000000, 0.0014994300000000 ] - [ -0.0015376600000000, 0.0000394700000000, 0.0003439500000000 ] - [ -0.0014400200000000, -0.0001107400000000, 0.0002341700000000 ] - [ -0.0030981700000000, -0.0035239800000000, -0.0111106900000000 ] - [ -0.0012888000000000, -0.0005874600000000, -0.0014815200000000 ] - [ -0.0013731500000000, 0.0002763600000000, -0.0002377500000000 ] - [ -0.0014096000000000, 0.0000875700000000, -0.0001312300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0255810700000000, -0.0598003000000000, 0.2355064600000000 ] - [ 0.0006132300000000, 0.0024676500000000, 0.0006394400000000 ] - [ 0.0001005500000000, 0.0025935800000000, 0.0001742000000000 ] - [ 0.0000899600000000, 0.0024990300000000, 0.0000633800000000 ] - [ 0.0003688200000000, 0.0026611500000000, -0.0060467000000000 ] - [ 0.0002429800000000, 0.0023360500000000, -0.0007731700000000 ] - [ 0.0000416700000000, 0.0026702200000000, -0.0002823700000000 ] - [ 0.0001445300000000, 0.0025372600000000, -0.0001923300000000 ] - [ 0.0013687700000000, -0.0021969400000000, 0.0001194800000000 ] - [ -0.0130616600000000, 0.0029176900000000, -0.0120301100000000 ] - [ -0.0001205200000000, -0.0024409600000000, -0.0000443700000000 ] - [ -0.0001708400000000, -0.0023938700000000, -0.0000401300000000 ] - [ -0.0013903700000000, -0.0028018000000000, 0.0001085400000000 ] - [ 0.0058941700000000, -0.0062994800000000, -0.0118460200000000 ] - [ -0.0002112800000000, -0.0023364900000000, -0.0000579100000000 ] - [ -0.0000655500000000, -0.0021235100000000, -0.0000234700000000 ] - [ 0.0129957200000000, 0.0050899800000000, -0.0174260600000000 ] - [ -0.0014687000000000, 0.0019388500000000, -0.0000453700000000 ] - [ -0.0000962800000000, 0.0025542300000000, -0.0000802500000000 ] - [ -0.0000863200000000, 0.0025636100000000, -0.0000666200000000 ] - [ -0.0080284000000000, 0.0035871800000000, -0.0171534600000000 ] - [ 0.0011999400000000, 0.0026391600000000, -0.0000605100000000 ] - [ -0.0001006000000000, 0.0025864800000000, -0.0000849900000000 ] - [ -0.0000392600000000, 0.0025841200000000, -0.0000649700000000 ] - [ -0.0002407400000000, -0.0023530500000000, 0.0057067900000000 ] - [ 0.0036645500000000, -0.0030423000000000, 0.0056824400000000 ] - [ 0.0001220500000000, -0.0023452600000000, 0.0001888600000000 ] - [ 0.0000947100000000, -0.0023301500000000, 0.0001526800000000 ] - [ 0.0011012700000000, -0.0025725000000000, -0.0059686700000000 ] - [ -0.0004035500000000, -0.0034346200000000, -0.0059759700000000 ] - [ 0.0001168900000000, -0.0024094800000000, -0.0001959800000000 ] - [ 0.0002418600000000, -0.0023328800000000, -0.0002124300000000 ] - [ 0.0024112200000000, -0.0022254600000000, 0.0051503000000000 ] - [ 0.0001802800000000, -0.0000355500000000, 0.0006981700000000 ] - [ 0.0004184100000000, 0.0004158300000000, 0.0000669200000000 ] - [ 0.0001808900000000, 0.0004620300000000, 0.0000335800000000 ] - [ -0.0001650900000000, 0.0014090900000000, -0.0028748200000000 ] - [ 0.0007375200000000, -0.0001384800000000, -0.0008363600000000 ] - [ 0.0003031300000000, 0.0001653500000000, -0.0002635900000000 ] - [ 0.0003451000000000, 0.0002583400000000, -0.0002390800000000 ] - [ 0.0002125900000000, -0.0002235300000000, 0.0004320000000000 ] - [ -0.0021837500000000, 0.0057222600000000, 0.0041974100000000 ] - [ 0.0003752000000000, -0.0002348400000000, 0.0000223000000000 ] - [ 0.0003317300000000, -0.0003860200000000, 0.0003438300000000 ] - [ 0.0003826400000000, -0.0002119600000000, -0.0005538900000000 ] - [ 0.0001247500000000, -0.0013691100000000, -0.0021729700000000 ] - [ 0.0003162500000000, -0.0000074900000000, -0.0002096500000000 ] - [ 0.0004348000000000, 0.0004660800000000, -0.0005666900000000 ] - [ -0.0010024100000000, -0.0023930600000000, -0.0026845900000000 ] - [ -0.0002472500000000, -0.0002318000000000, -0.0004770700000000 ] - [ -0.0002782100000000, 0.0006795900000000, -0.0003318600000000 ] - [ -0.0003186700000000, 0.0003829800000000, -0.0001535200000000 ] - [ 0.0024548200000000, 0.0128664100000000, -0.0079217800000000 ] - [ -0.0003158900000000, 0.0002761400000000, 0.0002913700000000 ] - [ -0.0003045200000000, 0.0000799000000000, 0.0001390200000000 ] - [ -0.0003566600000000, 0.0000835800000000, -0.0000292000000000 ] - [ 0.0006398700000000, 0.0015372900000000, -0.0010339700000000 ] - [ -0.0020815500000000, 0.0011898000000000, -0.0008108500000000 ] - [ -0.0002842700000000, -0.0004279100000000, -0.0002729600000000 ] - [ -0.0003570400000000, -0.0002989500000000, -0.0002005700000000 ] - [ -0.0015060600000000, -0.0017754000000000, 0.0006534500000000 ] - [ 0.0007082400000000, -0.0013764900000000, 0.0007508000000000 ] - [ -0.0006460400000000, 0.0003890000000000, 0.0001044900000000 ] - [ -0.0001193900000000, 0.0004213500000000, 0.0000381100000000 ] - [ -0.0004330900000000, 0.0005226900000000, 0.0008853800000000 ] - [ 0.0004293300000000, -0.0000155300000000, 0.0004240700000000 ] - [ 0.0000135500000000, -0.0006949300000000, 0.0001914800000000 ] - [ 0.0001276100000000, -0.0007378300000000, 0.0002333400000000 ] - [ 0.0014538500000000, -0.0013515900000000, -0.0005797100000000 ] - [ -0.0011359500000000, -0.0007152300000000, -0.0002083000000000 ] - [ 0.0000573000000000, -0.0002512200000000, 0.0000237300000000 ] - [ 0.0000861800000000, -0.0003499600000000, -0.0000295000000000 ] - [ -0.0002848500000000, -0.0003359200000000, -0.0002048400000000 ] - [ -0.0003284400000000, -0.0011209800000000, -0.0029446300000000 ] - [ -0.0000607700000000, -0.0004936500000000, -0.0000378400000000 ] - [ -0.0001167600000000, -0.0009471400000000, -0.0000967300000000 ] - [ 0.0000897400000000, -0.0004484000000000, 0.0004474500000000 ] - [ -0.0003042500000000, -0.0006581800000000, 0.0021304600000000 ] - [ -0.0000463300000000, -0.0004485700000000, 0.0002549700000000 ] - [ -0.0000694500000000, -0.0003366100000000, 0.0003125500000000 ] - [ -0.0006253600000000, -0.0001809300000000, -0.0009088500000000 ] - [ 0.0005006800000000, 0.0003386300000000, -0.0004111100000000 ] - [ 0.0000109900000000, 0.0007196600000000, -0.0002385400000000 ] - [ -0.0000619800000000, 0.0004727700000000, -0.0001094200000000 ] - [ 0.0001150600000000, 0.0007051500000000, 0.0008629200000000 ] - [ -0.0002105600000000, 0.0005055900000000, 0.0006389200000000 ] - [ 0.0001272700000000, 0.0001069500000000, 0.0004871100000000 ] - [ -0.0001867100000000, 0.0003053100000000, 0.0003345700000000 ] - [ -0.0001085000000000, -0.0006211700000000, 0.0010786200000000 ] - [ 0.0000448000000000, 0.0002834600000000, 0.0001967200000000 ] - [ 0.0000958900000000, 0.0008085600000000, 0.0003372000000000 ] - [ 0.0000238900000000, 0.0005329500000000, 0.0001878300000000 ] - [ -0.0002690000000000, 0.0024437800000000, -0.0002837700000000 ] - [ 0.0001274600000000, 0.0005358600000000, 0.0000208500000000 ] - [ 0.0000529800000000, -0.0009358100000000, -0.0001946100000000 ] - [ 0.0000452400000000, 0.0003179300000000, 0.0000242400000000 ] - [ 0.0065789100000000, 0.0037740100000000, -0.0039602100000000 ] - [ -0.0074486200000000, 0.0015596500000000, -0.0041480100000000 ] - [ -0.0013072100000000, -0.0003352900000000, -0.0001990300000000 ] - [ -0.0015050100000000, -0.0003585600000000, -0.0002189100000000 ] - [ -0.0088369000000000, -0.0060371800000000, 0.0041425900000000 ] - [ 0.0072617100000000, -0.0006473000000000, 0.0034802500000000 ] - [ -0.0015071000000000, 0.0002298800000000, 0.0002401500000000 ] - [ -0.0014588300000000, 0.0001630300000000, 0.0002681000000000 ] - [ 0.0352292200000000, -0.0047133500000000, -0.0460685100000000 ] - [ 0.0017351400000000, -0.0008731400000000, -0.0018006300000000 ] - [ 0.0014147000000000, -0.0003816300000000, -0.0000769500000000 ] - [ 0.0014497800000000, -0.0004275800000000, -0.0000589800000000 ] - [ 0.0006177800000000, -0.0012065600000000, 0.0108197800000000 ] - [ 0.0010919500000000, 0.0007728300000000, 0.0014865300000000 ] - [ 0.0014914200000000, -0.0001845100000000, 0.0001652300000000 ] - [ 0.0013940800000000, -0.0002337600000000, 0.0001416000000000 ] - [ 0.0011671800000000, -0.0000677400000000, -0.0010029800000000 ] - [ -0.0238252700000000, 0.0288438300000000, -0.0472592300000000 ] - [ 0.0014630700000000, 0.0001737600000000, -0.0000601900000000 ] - [ 0.0015019100000000, 0.0000483900000000, -0.0001093200000000 ] - [ 0.0011802700000000, 0.0002944800000000, 0.0011244100000000 ] - [ 0.0029996800000000, 0.0013623900000000, 0.0094867500000000 ] - [ 0.0014491200000000, -0.0000327200000000, 0.0001530900000000 ] - [ 0.0013516200000000, -0.0004306400000000, 0.0002240800000000 ] - [ 0.0082730700000000, 0.0201402300000000, -0.1019298700000000 ] - [ -0.0015247700000000, -0.0002321700000000, -0.0014041500000000 ] - [ -0.0013420400000000, -0.0002800500000000, -0.0002766800000000 ] - [ -0.0014368100000000, -0.0001286700000000, -0.0001679900000000 ] - [ 0.0002161300000000, 0.0032767100000000, 0.0111911300000000 ] - [ -0.0015866500000000, 0.0003483500000000, 0.0015373500000000 ] - [ -0.0015054300000000, -0.0005180900000000, 0.0003033800000000 ] - [ -0.0014690400000000, -0.0003358200000000, 0.0001939200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081373200000000, -0.0102646900000000, -0.0021411100000000 ] - [ 0.0022237200000000, 0.0036299300000000, 0.0001076000000000 ] - [ -0.0002264400000000, 0.0026893500000000, -0.0001343300000000 ] - [ 0.0005321900000000, 0.0019658200000000, 0.0001025200000000 ] - [ -0.0004367100000000, 0.0022336700000000, 0.0004492200000000 ] - [ 0.0005984900000000, 0.0028499000000000, -0.0004657600000000 ] - [ -0.0000817300000000, 0.0024956900000000, -0.0000110900000000 ] - [ 0.0003240700000000, 0.0023217800000000, -0.0000563900000000 ] - [ -0.0002746100000000, -0.0011877400000000, -0.0012180900000000 ] - [ 0.0009339600000000, -0.0030818300000000, 0.0010079000000000 ] - [ -0.0001490800000000, -0.0028950200000000, -0.0003748300000000 ] - [ -0.0000170000000000, -0.0022294100000000, 0.0001598800000000 ] - [ -0.0003279800000000, -0.0020176000000000, 0.0009261200000000 ] - [ 0.0008851000000000, -0.0032410400000000, -0.0017780600000000 ] - [ -0.0000958900000000, -0.0026711100000000, 0.0000097100000000 ] - [ -0.0000563500000000, -0.0023414900000000, -0.0000734100000000 ] - [ -0.0060443600000000, -0.0011617000000000, 0.0028153200000000 ] - [ 0.0012421600000000, 0.0030572300000000, -0.0000390100000000 ] - [ -0.0004669000000000, 0.0022426000000000, -0.0000119800000000 ] - [ 0.0001559000000000, 0.0024495800000000, -0.0000656000000000 ] - [ -0.0022161500000000, 0.0021477900000000, -0.0007157100000000 ] - [ 0.0012648700000000, 0.0030801000000000, 0.0000520900000000 ] - [ -0.0004155200000000, 0.0022574200000000, 0.0000121000000000 ] - [ 0.0001262700000000, 0.0024782500000000, -0.0000311300000000 ] - [ -0.0024042400000000, 0.0053838800000000, 0.0024588000000000 ] - [ 0.0031433700000000, -0.0020499800000000, 0.0000651300000000 ] - [ -0.0002934200000000, -0.0028694600000000, -0.0000561000000000 ] - [ 0.0005065100000000, -0.0022451800000000, -0.0000854100000000 ] - [ -0.0009706700000000, -0.0025750300000000, 0.0001592300000000 ] - [ 0.0009660300000000, -0.0023130400000000, -0.0001098500000000 ] - [ -0.0000295300000000, -0.0026579400000000, -0.0001647400000000 ] - [ 0.0002837400000000, -0.0024000500000000, -0.0000347000000000 ] - [ -0.0436328000000000, 0.0469956100000000, -0.0062742300000000 ] - [ 0.0033032700000000, 0.0003985000000000, -0.0000613300000000 ] - [ 0.0001284100000000, 0.0000945100000000, -0.0001163100000000 ] - [ 0.0005844400000000, -0.0000033100000000, -0.0000919100000000 ] - [ -0.0005372200000000, 0.0010813200000000, -0.0001705800000000 ] - [ 0.0010233900000000, 0.0002569900000000, -0.0000907900000000 ] - [ 0.0002259700000000, 0.0000703900000000, -0.0000458500000000 ] - [ 0.0004581400000000, 0.0000758500000000, -0.0000893200000000 ] - [ 0.0010051900000000, 0.0007060700000000, -0.0002707900000000 ] - [ 0.0010129000000000, -0.0027335400000000, 0.0006373100000000 ] - [ 0.0005635500000000, -0.0026355600000000, -0.0001552500000000 ] - [ 0.0005734700000000, 0.0017605000000000, -0.0000362500000000 ] - [ 0.0003023100000000, 0.0000097100000000, 0.0000560700000000 ] - [ 0.0003052600000000, -0.0005779500000000, -0.0002576700000000 ] - [ 0.0003442500000000, -0.0005110100000000, -0.0000961400000000 ] - [ 0.0003451900000000, 0.0001939200000000, -0.0000967500000000 ] - [ 0.0006968800000000, -0.0006485900000000, 0.0028169000000000 ] - [ 0.0012567000000000, 0.0013148000000000, -0.0020936200000000 ] - [ -0.0004434200000000, 0.0000001100000000, -0.0000487300000000 ] - [ -0.0002607600000000, 0.0000848800000000, -0.0001191700000000 ] - [ 0.0006889600000000, -0.0000819200000000, -0.0033460100000000 ] - [ 0.0012585800000000, 0.0012886300000000, 0.0018208000000000 ] - [ -0.0004556500000000, -0.0000390900000000, -0.0001609300000000 ] - [ -0.0002592700000000, 0.0001136700000000, -0.0000264100000000 ] - [ -0.0011458600000000, -0.0008248900000000, -0.0000985100000000 ] - [ 0.0002137700000000, -0.0003444500000000, -0.0000411700000000 ] - [ -0.0008356200000000, -0.0007649600000000, -0.0002881700000000 ] - [ 0.0000687900000000, -0.0001012500000000, -0.0000855000000000 ] - [ -0.0011492800000000, 0.0006655900000000, 0.0009538300000000 ] - [ 0.0002143100000000, -0.0004561600000000, -0.0002603400000000 ] - [ -0.0008373600000000, -0.0007408500000000, 0.0000891800000000 ] - [ 0.0000621400000000, -0.0000688400000000, -0.0001076300000000 ] - [ 0.0026357200000000, -0.0007346000000000, -0.0004789600000000 ] - [ -0.0008778400000000, -0.0005074600000000, -0.0000258400000000 ] - [ 0.0001564800000000, -0.0003411000000000, 0.0001252000000000 ] - [ -0.0000597600000000, -0.0003160800000000, 0.0000782400000000 ] - [ 0.0025609300000000, -0.0010094800000000, 0.0013695100000000 ] - [ -0.0009496100000000, -0.0005358100000000, 0.0002564600000000 ] - [ 0.0001638600000000, -0.0004618100000000, 0.0000956900000000 ] - [ -0.0000574700000000, -0.0003086100000000, 0.0001288200000000 ] - [ 0.0029012200000000, -0.0010847800000000, 0.0000218500000000 ] - [ -0.0022373400000000, -0.0016939800000000, -0.0000361900000000 ] - [ -0.0000857000000000, -0.0004723900000000, 0.0001303800000000 ] - [ -0.0000167400000000, -0.0001506000000000, 0.0001188900000000 ] - [ -0.0001508800000000, -0.0004203600000000, 0.0001025800000000 ] - [ -0.0000537100000000, -0.0006202200000000, 0.0001585800000000 ] - [ -0.0000805800000000, -0.0004111100000000, 0.0000828900000000 ] - [ -0.0000405300000000, -0.0002954000000000, 0.0000980700000000 ] - [ 0.0006029300000000, 0.0004624500000000, 0.0003097300000000 ] - [ -0.0005255600000000, 0.0005200800000000, 0.0000949900000000 ] - [ 0.0019598400000000, 0.0003953000000000, 0.0000899400000000 ] - [ -0.0009845100000000, 0.0005101000000000, 0.0000947900000000 ] - [ 0.0001310300000000, 0.0005234300000000, -0.0000211500000000 ] - [ -0.0002598100000000, 0.0004904300000000, 0.0001127800000000 ] - [ 0.0002517600000000, 0.0005102700000000, 0.0001108900000000 ] - [ -0.0003246900000000, 0.0004099400000000, 0.0001137100000000 ] - [ 0.0001384000000000, 0.0006839500000000, -0.0001027400000000 ] - [ -0.0000058400000000, 0.0003302300000000, 0.0002117900000000 ] - [ 0.0000955200000000, -0.0003234500000000, -0.0004521000000000 ] - [ -0.0002975200000000, 0.0010052100000000, 0.0006696400000000 ] - [ 0.0002417100000000, 0.0009185700000000, 0.0004255700000000 ] - [ -0.0001547900000000, 0.0002956700000000, -0.0000173400000000 ] - [ 0.0000872300000000, -0.0004021600000000, 0.0006743100000000 ] - [ -0.0002952200000000, 0.0010260700000000, -0.0004569200000000 ] - [ 0.0007560600000000, 0.0003892000000000, -0.0039592600000000 ] - [ -0.0033402400000000, 0.0002701900000000, 0.0007527100000000 ] - [ -0.0012557400000000, 0.0005907200000000, -0.0001204800000000 ] - [ -0.0017303900000000, 0.0000591300000000, 0.0001445000000000 ] - [ 0.0022617800000000, 0.0003702000000000, 0.0003591000000000 ] - [ -0.0031844400000000, 0.0001052700000000, -0.0000316500000000 ] - [ -0.0011922100000000, 0.0005874400000000, 0.0001110200000000 ] - [ -0.0017812100000000, 0.0000903900000000, 0.0000236500000000 ] - [ 0.0354146100000000, -0.0371233200000000, 0.0038384800000000 ] - [ -0.0014725100000000, -0.0010393000000000, -0.0001402100000000 ] - [ 0.0019657600000000, 0.0000570400000000, 0.0000583600000000 ] - [ 0.0009010200000000, -0.0000215500000000, 0.0000425600000000 ] - [ 0.0025823900000000, -0.0011225800000000, 0.0001965100000000 ] - [ 0.0002148200000000, -0.0004085400000000, -0.0000810800000000 ] - [ 0.0017410600000000, 0.0000099600000000, -0.0000092200000000 ] - [ 0.0011652200000000, -0.0000469200000000, 0.0000188300000000 ] - [ -0.0011820700000000, -0.0019766000000000, 0.0010883200000000 ] - [ -0.0034170700000000, 0.0029665200000000, -0.0042637100000000 ] - [ 0.0018157300000000, 0.0017631600000000, 0.0001344800000000 ] - [ 0.0011939300000000, -0.0010105000000000, -0.0000244100000000 ] - [ 0.0020223900000000, -0.0000551400000000, -0.0005814100000000 ] - [ 0.0013697300000000, 0.0006101200000000, 0.0009886300000000 ] - [ 0.0014389400000000, 0.0004933500000000, -0.0000418800000000 ] - [ 0.0013733400000000, -0.0001891500000000, 0.0000769700000000 ] - [ -0.0009213700000000, 0.0011124100000000, 0.0068248900000000 ] - [ -0.0031832900000000, -0.0024411100000000, -0.0012325400000000 ] - [ -0.0011598400000000, -0.0000312000000000, 0.0001905000000000 ] - [ -0.0016618300000000, -0.0000139200000000, -0.0001720400000000 ] - [ -0.0010330100000000, 0.0025197400000000, -0.0018204700000000 ] - [ -0.0032001600000000, -0.0022000300000000, 0.0008065400000000 ] - [ -0.0010685100000000, -0.0000240800000000, 0.0000330800000000 ] - [ -0.0017971900000000, 0.0000574500000000, 0.0001021500000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0079562100000000, 0.0153198900000000, 0.0020722100000000 ] - [ -0.0020142400000000, 0.0013131400000000, -0.0002179900000000 ] - [ 0.0004768400000000, 0.0022338100000000, 0.0000243300000000 ] - [ -0.0002994600000000, 0.0029536000000000, -0.0001935500000000 ] - [ 0.0006809500000000, 0.0026872000000000, -0.0005431600000000 ] - [ -0.0003700400000000, 0.0020754200000000, 0.0003618500000000 ] - [ 0.0003231100000000, 0.0024240000000000, -0.0000906800000000 ] - [ -0.0001082700000000, 0.0026032600000000, -0.0000346400000000 ] - [ 0.0000500300000000, -0.0037250800000000, 0.0011249600000000 ] - [ -0.0011460400000000, -0.0018466200000000, -0.0010920700000000 ] - [ -0.0000824700000000, -0.0020365800000000, 0.0002698000000000 ] - [ -0.0002245800000000, -0.0027008400000000, -0.0002646100000000 ] - [ 0.0000810300000000, -0.0029072600000000, -0.0010184100000000 ] - [ -0.0011257700000000, -0.0016696700000000, 0.0016989400000000 ] - [ -0.0001400900000000, -0.0022518400000000, -0.0000960600000000 ] - [ -0.0001900600000000, -0.0025710200000000, -0.0000272200000000 ] - [ 0.0058330700000000, 0.0060404500000000, -0.0028444400000000 ] - [ -0.0014876100000000, 0.0018771700000000, -0.0000686500000000 ] - [ 0.0002400200000000, 0.0026745200000000, -0.0000755000000000 ] - [ -0.0003885500000000, 0.0024726800000000, -0.0000340400000000 ] - [ 0.0019938100000000, 0.0027749900000000, 0.0006321600000000 ] - [ -0.0014822800000000, 0.0018599400000000, -0.0001359700000000 ] - [ 0.0002044400000000, 0.0026739000000000, -0.0000971600000000 ] - [ -0.0003537300000000, 0.0024415600000000, -0.0000760900000000 ] - [ 0.0025683700000000, -0.0103375000000000, -0.0025776600000000 ] - [ -0.0028909100000000, -0.0028560200000000, -0.0001592600000000 ] - [ 0.0005110200000000, -0.0020554900000000, -0.0000460300000000 ] - [ -0.0002817400000000, -0.0026878000000000, -0.0000038400000000 ] - [ 0.0011866700000000, -0.0023553800000000, -0.0002697700000000 ] - [ -0.0007318600000000, -0.0026053200000000, 0.0000018900000000 ] - [ 0.0002683500000000, -0.0022674700000000, 0.0000557600000000 ] - [ -0.0000540400000000, -0.0025181400000000, -0.0000610300000000 ] - [ 0.0436912900000000, -0.0462449400000000, 0.0059883500000000 ] - [ -0.0026286100000000, -0.0000325500000000, -0.0001301800000000 ] - [ 0.0005450400000000, 0.0002602900000000, -0.0000684400000000 ] - [ 0.0000847300000000, 0.0003633500000000, -0.0000959600000000 ] - [ 0.0012085400000000, -0.0007195300000000, -0.0000167200000000 ] - [ -0.0003469400000000, 0.0000910900000000, -0.0000965400000000 ] - [ 0.0004469000000000, 0.0002772200000000, -0.0001400700000000 ] - [ 0.0002118900000000, 0.0002910000000000, -0.0000978300000000 ] - [ -0.0003436100000000, -0.0010513900000000, 0.0000910800000000 ] - [ -0.0003418900000000, 0.0023769700000000, -0.0008311600000000 ] - [ 0.0001027600000000, 0.0022516000000000, -0.0000319400000000 ] - [ 0.0001027900000000, -0.0020971500000000, -0.0001487700000000 ] - [ 0.0003680100000000, -0.0003377800000000, -0.0002416500000000 ] - [ 0.0003718700000000, 0.0002155200000000, 0.0000689000000000 ] - [ 0.0003227200000000, 0.0001493800000000, -0.0000876900000000 ] - [ 0.0003250300000000, -0.0005506400000000, -0.0000887600000000 ] - [ -0.0013555300000000, 0.0010456000000000, -0.0030288000000000 ] - [ -0.0019240300000000, -0.0009600000000000, 0.0018960600000000 ] - [ -0.0002213100000000, 0.0003873900000000, -0.0001446400000000 ] - [ -0.0004135800000000, 0.0002794300000000, -0.0000681500000000 ] - [ -0.0013674300000000, 0.0004274900000000, 0.0031856100000000 ] - [ -0.0019301900000000, -0.0009446100000000, -0.0019847300000000 ] - [ -0.0002245700000000, 0.0003556100000000, -0.0000204500000000 ] - [ -0.0004144100000000, 0.0002444100000000, -0.0001638400000000 ] - [ 0.0004617500000000, 0.0004614600000000, -0.0000844400000000 ] - [ -0.0008807400000000, -0.0000252700000000, -0.0001458900000000 ] - [ 0.0001596200000000, 0.0004239400000000, 0.0001017900000000 ] - [ -0.0007331700000000, -0.0002660800000000, -0.0001030900000000 ] - [ 0.0004752300000000, -0.0009994200000000, -0.0011412100000000 ] - [ -0.0008763900000000, 0.0000578900000000, 0.0000709300000000 ] - [ 0.0001595700000000, 0.0004012500000000, -0.0002699000000000 ] - [ -0.0007338100000000, -0.0002744900000000, -0.0000727800000000 ] - [ -0.0025263400000000, -0.0001200400000000, 0.0006940700000000 ] - [ 0.0009939500000000, -0.0003424200000000, 0.0002455300000000 ] - [ -0.0000379300000000, -0.0005087400000000, 0.0000863400000000 ] - [ 0.0001805100000000, -0.0005368900000000, 0.0001324300000000 ] - [ -0.0024587300000000, 0.0001585100000000, -0.0011701200000000 ] - [ 0.0010675700000000, -0.0003116200000000, -0.0000500700000000 ] - [ -0.0000449800000000, -0.0003830600000000, 0.0001187000000000 ] - [ 0.0001771900000000, -0.0005422600000000, 0.0000820800000000 ] - [ -0.0026781600000000, 0.0001603700000000, 0.0001888800000000 ] - [ 0.0019732500000000, 0.0008295000000000, 0.0002483500000000 ] - [ -0.0000317900000000, -0.0003730800000000, 0.0000851300000000 ] - [ -0.0001024100000000, -0.0006953000000000, 0.0000902700000000 ] - [ 0.0000360900000000, -0.0004283100000000, 0.0001056600000000 ] - [ -0.0000665900000000, -0.0002331300000000, 0.0000515400000000 ] - [ -0.0000399200000000, -0.0004357400000000, 0.0001262600000000 ] - [ -0.0000788600000000, -0.0005540900000000, 0.0001134800000000 ] - [ -0.0007227200000000, 0.0003906400000000, -0.0001028900000000 ] - [ 0.0004080200000000, 0.0003293700000000, 0.0001140200000000 ] - [ -0.0020787700000000, 0.0004513000000000, 0.0001230800000000 ] - [ 0.0008633600000000, 0.0003461700000000, 0.0001141600000000 ] - [ -0.0002492300000000, 0.0003254700000000, 0.0002350600000000 ] - [ 0.0001411000000000, 0.0003619000000000, 0.0000981800000000 ] - [ -0.0003724500000000, 0.0003343400000000, 0.0000996400000000 ] - [ 0.0002069400000000, 0.0004389200000000, 0.0001035800000000 ] - [ -0.0000197200000000, 0.0001736000000000, 0.0003137300000000 ] - [ 0.0001284400000000, 0.0005168600000000, 0.0000011600000000 ] - [ 0.0000177000000000, 0.0011753200000000, 0.0006648500000000 ] - [ 0.0004145400000000, -0.0001548900000000, -0.0004497100000000 ] - [ -0.0001248100000000, -0.0000679600000000, -0.0002110500000000 ] - [ 0.0002740600000000, 0.0005538800000000, 0.0002306100000000 ] - [ 0.0000270100000000, 0.0012527800000000, -0.0004637600000000 ] - [ 0.0004099000000000, -0.0001722800000000, 0.0006610900000000 ] - [ -0.0036398900000000, -0.0000970400000000, 0.0040739200000000 ] - [ 0.0004558300000000, 0.0000071700000000, -0.0006780000000000 ] - [ -0.0016354500000000, -0.0003067500000000, 0.0001933500000000 ] - [ -0.0011565400000000, 0.0002258900000000, -0.0000729400000000 ] - [ -0.0050946300000000, -0.0000858200000000, -0.0003076100000000 ] - [ 0.0002903700000000, 0.0001752200000000, 0.0001027000000000 ] - [ -0.0016924500000000, -0.0003008200000000, -0.0000330300000000 ] - [ -0.0011069600000000, 0.0001960900000000, 0.0000511400000000 ] - [ -0.0320255900000000, 0.0364804000000000, -0.0037477800000000 ] - [ 0.0043552900000000, 0.0007145100000000, 0.0002155000000000 ] - [ 0.0009235000000000, -0.0003400400000000, 0.0000234200000000 ] - [ 0.0019863100000000, -0.0002608200000000, 0.0000341300000000 ] - [ 0.0003159400000000, 0.0008329100000000, -0.0001260900000000 ] - [ 0.0026753800000000, 0.0001175500000000, 0.0001484700000000 ] - [ 0.0011446900000000, -0.0002866800000000, 0.0000783600000000 ] - [ 0.0017215500000000, -0.0002219800000000, 0.0000511400000000 ] - [ 0.0041226900000000, 0.0022310000000000, -0.0010396800000000 ] - [ 0.0062980600000000, -0.0026767100000000, 0.0043497600000000 ] - [ 0.0010725800000000, -0.0014719600000000, -0.0000626600000000 ] - [ 0.0016946300000000, 0.0012985800000000, 0.0000990800000000 ] - [ 0.0008688800000000, 0.0003380800000000, 0.0006459200000000 ] - [ 0.0015087000000000, -0.0003225500000000, -0.0009282800000000 ] - [ 0.0014564100000000, -0.0002075400000000, 0.0001126800000000 ] - [ 0.0015074200000000, 0.0004654600000000, -0.0000111800000000 ] - [ -0.0019831000000000, -0.0014167600000000, -0.0067648400000000 ] - [ 0.0002970300000000, 0.0021353600000000, 0.0012972500000000 ] - [ -0.0017261400000000, -0.0002472000000000, -0.0001217800000000 ] - [ -0.0012223900000000, -0.0002678200000000, 0.0002398100000000 ] - [ -0.0018951900000000, -0.0028404500000000, 0.0018977400000000 ] - [ 0.0003135800000000, 0.0018928400000000, -0.0007222200000000 ] - [ -0.0018169200000000, -0.0002530100000000, 0.0000394700000000 ] - [ -0.0010911200000000, -0.0003367900000000, -0.0000311600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0118127400000000, 0.0095656400000000, 0.0023851500000000 ] - [ 0.0020134000000000, 0.0001685700000000, 0.0001516500000000 ] - [ 0.0002852700000000, 0.0036882300000000, -0.0003382400000000 ] - [ -0.0005927500000000, 0.0036863900000000, -0.0003423400000000 ] - [ -0.0008731300000000, 0.0013747500000000, -0.0013167700000000 ] - [ 0.0007038100000000, 0.0013854600000000, 0.0002400300000000 ] - [ 0.0002267100000000, 0.0030007400000000, -0.0000686700000000 ] - [ -0.0002694600000000, 0.0030624000000000, -0.0001481000000000 ] - [ 0.0020945600000000, -0.0033346300000000, -0.0016932100000000 ] - [ -0.0022807600000000, -0.0026133500000000, -0.0012770600000000 ] - [ -0.0007996800000000, -0.0012824500000000, 0.0005301400000000 ] - [ 0.0001123700000000, -0.0017593600000000, 0.0005066400000000 ] - [ 0.0014516300000000, -0.0032844600000000, 0.0016400300000000 ] - [ -0.0008193500000000, -0.0026747200000000, 0.0012775800000000 ] - [ -0.0009721500000000, -0.0015743200000000, -0.0003333200000000 ] - [ -0.0000018000000000, -0.0020703200000000, -0.0001649400000000 ] - [ -0.0029836000000000, 0.0086069200000000, -0.0130040800000000 ] - [ -0.0004273300000000, 0.0013417100000000, -0.0001991200000000 ] - [ 0.0003864200000000, 0.0038578000000000, 0.0000039200000000 ] - [ -0.0001703800000000, 0.0029998500000000, -0.0000026100000000 ] - [ -0.0004507200000000, 0.0003429100000000, 0.0024776500000000 ] - [ -0.0003497200000000, 0.0015432300000000, 0.0003286400000000 ] - [ 0.0004716700000000, 0.0037511000000000, -0.0005714800000000 ] - [ -0.0002038900000000, 0.0029379900000000, -0.0002940000000000 ] - [ 0.0083156000000000, 0.0114346500000000, 0.0059301300000000 ] - [ -0.0022068100000000, -0.0029647700000000, -0.0000973900000000 ] - [ -0.0002771900000000, 0.0001473400000000, -0.0002687300000000 ] - [ 0.0007124800000000, -0.0016883800000000, -0.0001508700000000 ] - [ 0.0009849500000000, -0.0028667700000000, -0.0012741600000000 ] - [ -0.0004096800000000, -0.0027000700000000, -0.0000990800000000 ] - [ 0.0000883400000000, -0.0015224800000000, 0.0005927200000000 ] - [ 0.0002983100000000, -0.0022061600000000, 0.0000728800000000 ] - [ 0.0485160400000000, -0.2548067600000000, 0.0240269600000000 ] - [ 0.0005626300000000, -0.0024194300000000, -0.0001364500000000 ] - [ 0.0002523000000000, 0.0023206200000000, -0.0000953700000000 ] - [ 0.0001605100000000, 0.0015577300000000, -0.0000572800000000 ] - [ 0.0012524700000000, -0.0032039100000000, 0.0000994600000000 ] - [ 0.0004037100000000, -0.0011695500000000, -0.0000357900000000 ] - [ 0.0002375800000000, 0.0016581000000000, -0.0002056700000000 ] - [ 0.0002087900000000, 0.0011821000000000, -0.0001408400000000 ] - [ 0.0029051600000000, 0.0022351400000000, -0.0008006900000000 ] - [ -0.0005523600000000, 0.0022271600000000, -0.0006645100000000 ] - [ -0.0015668500000000, 0.0019955400000000, 0.0000022700000000 ] - [ 0.0027631900000000, 0.0020011600000000, 0.0000083800000000 ] - [ 0.0007256500000000, 0.0004966700000000, 0.0000456500000000 ] - [ 0.0001580500000000, 0.0004989200000000, -0.0000371600000000 ] - [ -0.0000439800000000, -0.0001804600000000, -0.0001313300000000 ] - [ 0.0006615700000000, -0.0002045000000000, -0.0000954100000000 ] - [ -0.0000577400000000, -0.0042346800000000, 0.0011848700000000 ] - [ -0.0014537700000000, -0.0028178800000000, 0.0007339900000000 ] - [ -0.0001338600000000, 0.0016335200000000, -0.0001207500000000 ] - [ -0.0002697200000000, 0.0016177100000000, -0.0001231000000000 ] - [ 0.0005293700000000, -0.0042411300000000, -0.0006471600000000 ] - [ -0.0014892700000000, -0.0028068500000000, -0.0006610400000000 ] - [ -0.0001210400000000, 0.0015919400000000, -0.0001749100000000 ] - [ -0.0002378300000000, 0.0016232800000000, -0.0001549300000000 ] - [ 0.0004829900000000, 0.0022168000000000, -0.0007678500000000 ] - [ -0.0005960600000000, 0.0004517900000000, -0.0003040900000000 ] - [ -0.0009165400000000, 0.0025407800000000, 0.0024027800000000 ] - [ -0.0002441700000000, -0.0002789300000000, 0.0001474300000000 ] - [ -0.0009719700000000, 0.0022294600000000, 0.0023082300000000 ] - [ -0.0004840600000000, 0.0004403600000000, 0.0002292300000000 ] - [ -0.0009327100000000, 0.0025161500000000, -0.0024126000000000 ] - [ -0.0002649100000000, -0.0002673500000000, -0.0003374700000000 ] - [ -0.0002684500000000, 0.0030508600000000, -0.0001094400000000 ] - [ 0.0000227600000000, 0.0003315200000000, -0.0001113900000000 ] - [ 0.0000941100000000, -0.0014743800000000, 0.0001435400000000 ] - [ 0.0000741100000000, -0.0011363100000000, 0.0001400300000000 ] - [ -0.0003053400000000, 0.0029075400000000, -0.0001904800000000 ] - [ 0.0000119900000000, 0.0003644000000000, 0.0003166300000000 ] - [ 0.0000768700000000, -0.0015652700000000, 0.0000713300000000 ] - [ 0.0000835300000000, -0.0011390000000000, 0.0000763400000000 ] - [ 0.0010620700000000, 0.0026953900000000, 0.0001939200000000 ] - [ -0.0025193500000000, 0.0025454300000000, 0.0001550500000000 ] - [ -0.0001027500000000, -0.0015786500000000, 0.0000735100000000 ] - [ -0.0000548400000000, -0.0014087700000000, 0.0000869600000000 ] - [ 0.0003989800000000, 0.0004227500000000, 0.0001103300000000 ] - [ -0.0002561100000000, 0.0004155600000000, 0.0001240200000000 ] - [ -0.0001078200000000, -0.0012042800000000, 0.0001143200000000 ] - [ -0.0000559700000000, -0.0011346600000000, 0.0001078400000000 ] - [ 0.0002587600000000, -0.0013537400000000, 0.0003513800000000 ] - [ -0.0000850900000000, -0.0002335300000000, 0.0001102800000000 ] - [ 0.0003556600000000, 0.0054035100000000, 0.0003298000000000 ] - [ 0.0000024400000000, 0.0006939700000000, 0.0001002600000000 ] - [ 0.0000055300000000, -0.0002832200000000, 0.0001105500000000 ] - [ -0.0000606500000000, -0.0000834600000000, 0.0001150200000000 ] - [ -0.0002066900000000, 0.0005690900000000, 0.0001070300000000 ] - [ -0.0000028900000000, 0.0008167900000000, 0.0001081000000000 ] - [ 0.0003884700000000, -0.0005342600000000, 0.0004155500000000 ] - [ -0.0002318800000000, -0.0002552000000000, 0.0004164200000000 ] - [ -0.0011528100000000, 0.0001902600000000, -0.0011963600000000 ] - [ 0.0008660800000000, 0.0005007700000000, -0.0005523900000000 ] - [ 0.0003498000000000, -0.0004805500000000, -0.0002614500000000 ] - [ -0.0003491400000000, -0.0003419700000000, -0.0002463500000000 ] - [ -0.0011743600000000, 0.0001237400000000, 0.0014256700000000 ] - [ 0.0008760300000000, 0.0004858300000000, 0.0007520000000000 ] - [ -0.0003058200000000, 0.0000594300000000, -0.0095172800000000 ] - [ -0.0005755300000000, -0.0002657300000000, -0.0010722500000000 ] - [ -0.0009099400000000, -0.0028921100000000, 0.0011080300000000 ] - [ -0.0016354900000000, -0.0000893500000000, 0.0004235400000000 ] - [ -0.0069581400000000, -0.0024825700000000, 0.0027327900000000 ] - [ -0.0002856900000000, -0.0001913400000000, 0.0006119000000000 ] - [ -0.0009232500000000, -0.0028753500000000, -0.0006029000000000 ] - [ -0.0017775700000000, -0.0000486900000000, -0.0002361700000000 ] - [ -0.0365909300000000, 0.2084338800000000, -0.0185624200000000 ] - [ 0.0014414600000000, 0.0033579700000000, 0.0009163600000000 ] - [ 0.0009306200000000, -0.0027775100000000, -0.0002807800000000 ] - [ 0.0017658400000000, -0.0014986500000000, -0.0003276500000000 ] - [ 0.0006428100000000, 0.0040569400000000, -0.0002382000000000 ] - [ 0.0013819700000000, 0.0014629000000000, -0.0000138900000000 ] - [ 0.0012277900000000, -0.0016676000000000, 0.0003846300000000 ] - [ 0.0016633900000000, -0.0011479500000000, 0.0001104700000000 ] - [ -0.0071912800000000, 0.0002712800000000, 0.0040402500000000 ] - [ 0.0059540600000000, -0.0027075100000000, 0.0041343200000000 ] - [ 0.0024697200000000, -0.0024399200000000, -0.0003453000000000 ] - [ 0.0006043400000000, -0.0023988600000000, -0.0002901300000000 ] - [ 0.0003204000000000, -0.0002416800000000, -0.0006988800000000 ] - [ 0.0018975000000000, -0.0007486500000000, -0.0004081300000000 ] - [ 0.0020635100000000, -0.0002171400000000, 0.0003773200000000 ] - [ 0.0012311600000000, -0.0001770300000000, 0.0001697200000000 ] - [ -0.0003041100000000, 0.0057387000000000, -0.0054796200000000 ] - [ -0.0022777900000000, 0.0036217000000000, -0.0008026800000000 ] - [ -0.0020584900000000, -0.0015255100000000, 0.0004330700000000 ] - [ -0.0010743400000000, -0.0016116400000000, 0.0003281500000000 ] - [ 0.0046357600000000, 0.0064175600000000, 0.0021663000000000 ] - [ -0.0021666900000000, 0.0037962400000000, 0.0005565800000000 ] - [ -0.0019474200000000, -0.0015827300000000, -0.0002990400000000 ] - [ -0.0009684900000000, -0.0016962000000000, -0.0002839900000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0118763100000000, -0.0045613400000000, -0.0024284500000000 ] - [ -0.0017823300000000, 0.0047265800000000, -0.0002250700000000 ] - [ -0.0000796600000000, 0.0012414100000000, 0.0002309200000000 ] - [ 0.0008070700000000, 0.0012361600000000, 0.0002599300000000 ] - [ 0.0010806600000000, 0.0035337400000000, 0.0012350400000000 ] - [ -0.0004511400000000, 0.0035162200000000, -0.0003347300000000 ] - [ -0.0000236100000000, 0.0019236300000000, -0.0000095500000000 ] - [ 0.0005072100000000, 0.0018506000000000, 0.0000550000000000 ] - [ -0.0023262800000000, -0.0015957600000000, 0.0015868700000000 ] - [ 0.0020517700000000, -0.0023174200000000, 0.0011614400000000 ] - [ 0.0005697100000000, -0.0036307900000000, -0.0006149300000000 ] - [ -0.0003314300000000, -0.0031691000000000, -0.0006075900000000 ] - [ -0.0016719400000000, -0.0016500900000000, -0.0017414200000000 ] - [ 0.0005748700000000, -0.0022403400000000, -0.0013749200000000 ] - [ 0.0007339400000000, -0.0033451000000000, 0.0002175000000000 ] - [ -0.0002288700000000, -0.0028351400000000, 0.0001048800000000 ] - [ 0.0026782200000000, -0.0036055000000000, 0.0127170000000000 ] - [ 0.0001977000000000, 0.0035756200000000, 0.0000929600000000 ] - [ -0.0006443900000000, 0.0010487100000000, -0.0001261300000000 ] - [ -0.0000508500000000, 0.0019270200000000, -0.0001088600000000 ] - [ 0.0002213400000000, 0.0045656700000000, -0.0025929200000000 ] - [ 0.0001149200000000, 0.0033685300000000, -0.0004199500000000 ] - [ -0.0006751700000000, 0.0011813700000000, 0.0004676600000000 ] - [ -0.0000435600000000, 0.0019706400000000, 0.0001993100000000 ] - [ -0.0079396500000000, -0.0160609200000000, -0.0058985800000000 ] - [ 0.0024182200000000, -0.0019482000000000, 0.0000217900000000 ] - [ 0.0005311800000000, -0.0050631400000000, 0.0002023200000000 ] - [ -0.0004609600000000, -0.0032197800000000, 0.0000465200000000 ] - [ -0.0007428800000000, -0.0020422000000000, 0.0011872900000000 ] - [ 0.0006229700000000, -0.0022273200000000, 0.0000035800000000 ] - [ 0.0001409400000000, -0.0033944200000000, -0.0006828000000000 ] - [ -0.0000496100000000, -0.0026978900000000, -0.0001677800000000 ] - [ -0.0447946200000000, 0.2428677700000000, -0.0227273400000000 ] - [ 0.0001084000000000, 0.0027073100000000, -0.0000493900000000 ] - [ 0.0004152400000000, -0.0020299900000000, -0.0000900100000000 ] - [ 0.0005113000000000, -0.0012747700000000, -0.0001269200000000 ] - [ -0.0005784600000000, 0.0034780300000000, -0.0002824900000000 ] - [ 0.0002553400000000, 0.0015088900000000, -0.0001531200000000 ] - [ 0.0004314600000000, -0.0013601100000000, 0.0000210500000000 ] - [ 0.0004580000000000, -0.0008773900000000, -0.0000449800000000 ] - [ -0.0022217400000000, -0.0025247000000000, 0.0006055900000000 ] - [ 0.0012211000000000, -0.0025232500000000, 0.0004774200000000 ] - [ 0.0022466500000000, -0.0023145200000000, -0.0001897000000000 ] - [ -0.0021183900000000, -0.0023257600000000, -0.0001959500000000 ] - [ -0.0000580200000000, -0.0008019000000000, -0.0002304400000000 ] - [ 0.0005082300000000, -0.0008042200000000, -0.0001472400000000 ] - [ 0.0007142600000000, -0.0001106600000000, -0.0000526600000000 ] - [ -0.0000040700000000, -0.0001289600000000, -0.0000922600000000 ] - [ -0.0005852400000000, 0.0045552800000000, -0.0013496700000000 ] - [ 0.0007754800000000, 0.0031240900000000, -0.0009097700000000 ] - [ -0.0005246400000000, -0.0012854100000000, -0.0000691700000000 ] - [ -0.0003984000000000, -0.0013237200000000, -0.0000619700000000 ] - [ -0.0011747200000000, 0.0045385200000000, 0.0004443700000000 ] - [ 0.0008157000000000, 0.0031343400000000, 0.0004642300000000 ] - [ -0.0005532400000000, -0.0013134500000000, -0.0000072600000000 ] - [ -0.0004263600000000, -0.0013112300000000, -0.0000308300000000 ] - [ -0.0011466700000000, -0.0025326100000000, 0.0005833400000000 ] - [ -0.0000664700000000, -0.0007775500000000, 0.0001171600000000 ] - [ 0.0002540700000000, -0.0028412900000000, -0.0026088600000000 ] - [ -0.0004205400000000, -0.0000396600000000, -0.0003353700000000 ] - [ 0.0003001700000000, -0.0025422300000000, -0.0024797700000000 ] - [ -0.0001739500000000, -0.0007811600000000, -0.0004171200000000 ] - [ 0.0002778900000000, -0.0028532000000000, 0.0022449300000000 ] - [ -0.0004053000000000, -0.0000264300000000, 0.0001531400000000 ] - [ 0.0003864300000000, -0.0039042500000000, 0.0003164600000000 ] - [ 0.0000912800000000, -0.0011860400000000, 0.0003258300000000 ] - [ 0.0000213600000000, 0.0006224400000000, 0.0000727700000000 ] - [ 0.0000417000000000, 0.0002848900000000, 0.0000762200000000 ] - [ 0.0004196600000000, -0.0037489300000000, 0.0004009200000000 ] - [ 0.0001029000000000, -0.0012218300000000, -0.0000998700000000 ] - [ 0.0000382800000000, 0.0007128700000000, 0.0001430400000000 ] - [ 0.0000321300000000, 0.0002864800000000, 0.0001387000000000 ] - [ -0.0011662400000000, -0.0035569400000000, 0.0000230000000000 ] - [ 0.0023757300000000, -0.0034165900000000, 0.0000613200000000 ] - [ -0.0000145100000000, 0.0007249100000000, 0.0001427100000000 ] - [ -0.0000607000000000, 0.0005574900000000, 0.0001282400000000 ] - [ -0.0005123500000000, -0.0012789500000000, 0.0001053000000000 ] - [ 0.0001388400000000, -0.0012716200000000, 0.0000917000000000 ] - [ -0.0000090200000000, 0.0003517800000000, 0.0001015400000000 ] - [ -0.0000598900000000, 0.0002821800000000, 0.0001081500000000 ] - [ -0.0003722600000000, 0.0022058000000000, -0.0001332700000000 ] - [ -0.0000324500000000, 0.0010898800000000, 0.0001066900000000 ] - [ -0.0004853700000000, -0.0050802400000000, -0.0001158600000000 ] - [ -0.0001177500000000, 0.0001535000000000, 0.0001168000000000 ] - [ -0.0001202000000000, 0.0011396600000000, 0.0001048400000000 ] - [ -0.0000565100000000, 0.0009391600000000, 0.0000995200000000 ] - [ 0.0000905700000000, 0.0002768800000000, 0.0001088000000000 ] - [ -0.0001137800000000, 0.0000334500000000, 0.0001062800000000 ] - [ -0.0002715100000000, 0.0013903700000000, -0.0001994300000000 ] - [ 0.0003468400000000, 0.0011104900000000, -0.0001999900000000 ] - [ 0.0012745800000000, 0.0006567800000000, 0.0014187200000000 ] - [ -0.0007536000000000, 0.0003463600000000, 0.0007693800000000 ] - [ -0.0002332000000000, 0.0013358800000000, 0.0004761200000000 ] - [ 0.0004629100000000, 0.0011953100000000, 0.0004595100000000 ] - [ 0.0012954600000000, 0.0007235900000000, -0.0012171600000000 ] - [ -0.0007619000000000, 0.0003616400000000, -0.0005381000000000 ] - [ -0.0025483100000000, 0.0002041300000000, 0.0095300700000000 ] - [ -0.0022999200000000, 0.0005211100000000, 0.0011301600000000 ] - [ -0.0019703300000000, 0.0031457200000000, -0.0010533200000000 ] - [ -0.0012395900000000, 0.0003351000000000, -0.0003599800000000 ] - [ 0.0040677500000000, 0.0027259600000000, -0.0026833800000000 ] - [ -0.0025956600000000, 0.0004387200000000, -0.0005471300000000 ] - [ -0.0019615100000000, 0.0031225600000000, 0.0006692700000000 ] - [ -0.0011018100000000, 0.0002895800000000, 0.0003043500000000 ] - [ 0.0365044700000000, -0.1964205100000000, 0.0171733500000000 ] - [ 0.0014420600000000, -0.0035884900000000, -0.0008441000000000 ] - [ 0.0019505200000000, 0.0025431600000000, 0.0003504400000000 ] - [ 0.0011169600000000, 0.0012637800000000, 0.0003943900000000 ] - [ 0.0022403300000000, -0.0042838700000000, 0.0003113200000000 ] - [ 0.0014967400000000, -0.0017092000000000, 0.0000855400000000 ] - [ 0.0016592600000000, 0.0014295300000000, -0.0003215500000000 ] - [ 0.0012124900000000, 0.0009040100000000, -0.0000472900000000 ] - [ 0.0100363400000000, -0.0000023900000000, -0.0039355300000000 ] - [ -0.0030770700000000, 0.0029468200000000, -0.0040482400000000 ] - [ 0.0003982000000000, 0.0026916200000000, 0.0004167600000000 ] - [ 0.0022826600000000, 0.0026442600000000, 0.0003663000000000 ] - [ 0.0025570600000000, 0.0004896200000000, 0.0007621100000000 ] - [ 0.0009851000000000, 0.0009913600000000, 0.0004735100000000 ] - [ 0.0008115900000000, 0.0004515800000000, -0.0003106500000000 ] - [ 0.0016492200000000, 0.0004204900000000, -0.0001074300000000 ] - [ -0.0025918300000000, -0.0059290900000000, 0.0055428200000000 ] - [ -0.0006027200000000, -0.0038449800000000, 0.0008672500000000 ] - [ -0.0008164100000000, 0.0012950600000000, -0.0003724900000000 ] - [ -0.0018068100000000, 0.0013733500000000, -0.0002644400000000 ] - [ -0.0075057500000000, -0.0066157800000000, -0.0021182000000000 ] - [ -0.0007048100000000, -0.0040189800000000, -0.0004975500000000 ] - [ -0.0009230600000000, 0.0013352100000000, 0.0003703800000000 ] - [ -0.0019097700000000, 0.0014626400000000, 0.0003490500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0033475600000000, 0.0072228500000000, -0.0053063400000000 ] - [ 0.0005331300000000, 0.0025877000000000, -0.0008345600000000 ] - [ 0.0000940500000000, 0.0024226100000000, -0.0002060100000000 ] - [ 0.0001599300000000, 0.0024490200000000, -0.0001737100000000 ] - [ 0.0006318900000000, 0.0021679100000000, 0.0027428900000000 ] - [ -0.0001463900000000, 0.0023286500000000, 0.0006968200000000 ] - [ 0.0001432100000000, 0.0024443400000000, 0.0001238700000000 ] - [ 0.0000888800000000, 0.0024252800000000, 0.0000958100000000 ] - [ -0.0014650500000000, -0.0034485200000000, -0.0008021600000000 ] - [ 0.0015255800000000, -0.0033199500000000, -0.0009056600000000 ] - [ -0.0003733700000000, -0.0022006900000000, -0.0002497600000000 ] - [ -0.0000717100000000, -0.0023918600000000, -0.0001783000000000 ] - [ 0.0001840200000000, -0.0018929800000000, 0.0008900400000000 ] - [ -0.0004397200000000, -0.0018147100000000, 0.0006711100000000 ] - [ 0.0001792300000000, -0.0027969700000000, 0.0001327000000000 ] - [ -0.0001558800000000, -0.0025667300000000, 0.0000554300000000 ] - [ 0.0020867700000000, -0.0101232700000000, 0.0078301100000000 ] - [ -0.0003159900000000, 0.0022901600000000, -0.0004428000000000 ] - [ 0.0000165100000000, 0.0027705300000000, -0.0002791100000000 ] - [ -0.0001523200000000, 0.0024954800000000, -0.0001100700000000 ] - [ -0.0003915200000000, 0.0040974100000000, 0.0025433400000000 ] - [ 0.0001872800000000, 0.0027794400000000, 0.0003379500000000 ] - [ -0.0002795600000000, 0.0020195600000000, 0.0001901700000000 ] - [ -0.0000724100000000, 0.0023978600000000, 0.0000149000000000 ] - [ 0.0027948100000000, 0.0031807800000000, -0.0043363400000000 ] - [ -0.0005437900000000, -0.0024338100000000, -0.0005558500000000 ] - [ 0.0001825900000000, -0.0027334500000000, -0.0004842700000000 ] - [ 0.0001247900000000, -0.0024985100000000, -0.0001591700000000 ] - [ -0.0007813500000000, -0.0026231300000000, 0.0020424200000000 ] - [ 0.0002651900000000, -0.0025027300000000, 0.0004117500000000 ] - [ 0.0000263700000000, -0.0022451800000000, 0.0004241500000000 ] - [ 0.0000970700000000, -0.0024345000000000, 0.0000713000000000 ] - [ -0.0059834600000000, 0.0240749400000000, -0.0527562100000000 ] - [ 0.0003679400000000, 0.0001073100000000, -0.0006111400000000 ] - [ 0.0003067300000000, 0.0001542600000000, -0.0002808100000000 ] - [ 0.0003327800000000, 0.0001900200000000, -0.0001721000000000 ] - [ 0.0002466400000000, 0.0003733000000000, 0.0045013200000000 ] - [ 0.0003384600000000, 0.0002084200000000, 0.0004399400000000 ] - [ 0.0003810700000000, 0.0000329700000000, 0.0001013000000000 ] - [ 0.0003368000000000, 0.0001157800000000, -0.0000159600000000 ] - [ 0.0010603000000000, 0.0004049300000000, -0.0007891500000000 ] - [ 0.0001578100000000, 0.0005533600000000, -0.0007868500000000 ] - [ 0.0003878400000000, -0.0002498600000000, -0.0006025000000000 ] - [ 0.0002725600000000, -0.0002417000000000, -0.0006023600000000 ] - [ 0.0001682500000000, -0.0002172400000000, 0.0003281400000000 ] - [ 0.0004806700000000, -0.0002897600000000, 0.0003292000000000 ] - [ 0.0003287600000000, -0.0001657600000000, 0.0003348000000000 ] - [ 0.0003274300000000, -0.0001093200000000, 0.0003368900000000 ] - [ 0.0029214500000000, -0.0003939400000000, 0.0017692900000000 ] - [ -0.0022252500000000, -0.0003885200000000, 0.0002908300000000 ] - [ -0.0002631700000000, 0.0000622200000000, -0.0000910100000000 ] - [ -0.0004035300000000, 0.0000848200000000, -0.0000913300000000 ] - [ -0.0032694800000000, 0.0014234200000000, 0.0017692600000000 ] - [ 0.0016726100000000, 0.0009844400000000, 0.0002863500000000 ] - [ -0.0003821700000000, 0.0001295200000000, -0.0000922800000000 ] - [ -0.0003055400000000, 0.0001236500000000, -0.0000922700000000 ] - [ -0.0013783100000000, -0.0025366000000000, 0.0001618300000000 ] - [ -0.0001655100000000, -0.0004908100000000, -0.0000494100000000 ] - [ -0.0005095600000000, 0.0021626000000000, 0.0000455800000000 ] - [ -0.0003113300000000, 0.0000831600000000, -0.0000949300000000 ] - [ -0.0003209500000000, 0.0005092500000000, 0.0001496100000000 ] - [ -0.0003808000000000, 0.0000410300000000, -0.0000517500000000 ] - [ -0.0001354000000000, -0.0026794100000000, 0.0000407700000000 ] - [ -0.0003381600000000, -0.0004082900000000, -0.0000959600000000 ] - [ -0.0007839800000000, -0.0000334700000000, 0.0070831400000000 ] - [ -0.0001077400000000, -0.0005367400000000, 0.0001689400000000 ] - [ 0.0000565600000000, -0.0002309900000000, 0.0001514800000000 ] - [ 0.0000522400000000, -0.0003758900000000, 0.0001381700000000 ] - [ 0.0017550800000000, -0.0025758300000000, 0.0100463200000000 ] - [ 0.0001764500000000, -0.0003569200000000, 0.0000727900000000 ] - [ 0.0000605300000000, -0.0004612300000000, 0.0000714600000000 ] - [ 0.0000572300000000, -0.0004483000000000, 0.0000804800000000 ] - [ 0.0000006500000000, -0.0004436300000000, 0.0025457800000000 ] - [ -0.0000193800000000, -0.0003985700000000, 0.0027727400000000 ] - [ -0.0000398700000000, -0.0004753100000000, 0.0002124300000000 ] - [ -0.0000698900000000, -0.0004521900000000, 0.0001943400000000 ] - [ -0.0000758700000000, -0.0004983400000000, -0.0011725500000000 ] - [ -0.0000776200000000, -0.0005395500000000, -0.0009030500000000 ] - [ -0.0000303900000000, -0.0003723500000000, 0.0000002100000000 ] - [ -0.0000723500000000, -0.0003770100000000, 0.0000176500000000 ] - [ 0.0000394200000000, 0.0004142200000000, 0.0006696800000000 ] - [ -0.0000742100000000, 0.0004083900000000, 0.0002607200000000 ] - [ -0.0000585900000000, 0.0003296800000000, 0.0021881400000000 ] - [ -0.0000620600000000, 0.0004404600000000, 0.0003065800000000 ] - [ -0.0000868200000000, 0.0005035100000000, -0.0003420500000000 ] - [ -0.0000585600000000, 0.0004474200000000, -0.0000343000000000 ] - [ -0.0000376700000000, 0.0004513600000000, -0.0011779200000000 ] - [ -0.0000700700000000, 0.0004077900000000, -0.0000988700000000 ] - [ -0.0002560600000000, 0.0008645300000000, 0.0001525700000000 ] - [ 0.0002429300000000, 0.0005559400000000, 0.0002104700000000 ] - [ -0.0005432100000000, -0.0004337300000000, -0.0000798300000000 ] - [ 0.0004981300000000, -0.0000078100000000, 0.0000922700000000 ] - [ 0.0001163600000000, 0.0002716200000000, 0.0000025400000000 ] - [ -0.0000115400000000, 0.0003296100000000, -0.0000150100000000 ] - [ 0.0007304300000000, 0.0012853400000000, -0.0002041700000000 ] - [ -0.0004391900000000, 0.0008840600000000, 0.0000340400000000 ] - [ -0.0021839100000000, -0.0021972100000000, -0.0013045300000000 ] - [ -0.0012941400000000, -0.0000780800000000, 0.0000781100000000 ] - [ -0.0018158100000000, 0.0016636500000000, 0.0003046100000000 ] - [ -0.0014348000000000, 0.0003602400000000, 0.0001259800000000 ] - [ 0.0046325200000000, 0.0032386300000000, -0.0023739400000000 ] - [ -0.0019380300000000, 0.0004089600000000, -0.0006758100000000 ] - [ -0.0010768800000000, -0.0012096000000000, -0.0001651500000000 ] - [ -0.0014407300000000, -0.0000986000000000, -0.0000666600000000 ] - [ 0.0049827000000000, -0.0185086700000000, 0.0272751300000000 ] - [ 0.0013319500000000, 0.0001018600000000, 0.0013351700000000 ] - [ 0.0015851900000000, -0.0000214700000000, 0.0004691400000000 ] - [ 0.0014434500000000, -0.0001254700000000, 0.0002163200000000 ] - [ 0.0015721900000000, -0.0003742400000000, -0.0036957100000000 ] - [ 0.0015109100000000, -0.0002560400000000, -0.0009027700000000 ] - [ 0.0012865900000000, -0.0000650700000000, -0.0004066600000000 ] - [ 0.0014265600000000, -0.0000925200000000, -0.0001406500000000 ] - [ -0.0006579600000000, 0.0007607400000000, 0.0032929100000000 ] - [ 0.0025331400000000, -0.0006726600000000, 0.0032648700000000 ] - [ 0.0013590900000000, 0.0001759700000000, 0.0004555500000000 ] - [ 0.0014575700000000, 0.0001828000000000, 0.0002786800000000 ] - [ 0.0021061100000000, 0.0002362600000000, -0.0014004600000000 ] - [ 0.0007402100000000, 0.0006669100000000, -0.0013657300000000 ] - [ 0.0015178400000000, 0.0001844100000000, -0.0004046500000000 ] - [ 0.0014294900000000, 0.0001282800000000, -0.0002293700000000 ] - [ 0.0013466700000000, -0.0044903900000000, -0.0016846200000000 ] - [ -0.0025151000000000, -0.0018983800000000, 0.0000159200000000 ] - [ -0.0012923000000000, -0.0000590000000000, 0.0001860800000000 ] - [ -0.0015714700000000, -0.0000468000000000, 0.0001988500000000 ] - [ -0.0071912900000000, 0.0009394300000000, -0.0028961900000000 ] - [ -0.0002677200000000, 0.0010544500000000, -0.0008310000000000 ] - [ -0.0015712800000000, -0.0000882900000000, -0.0001234800000000 ] - [ -0.0013218900000000, -0.0000969700000000, -0.0001348700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0036415300000000, -0.0023611100000000, 0.0051812300000000 ] - [ -0.0003212100000000, 0.0023365300000000, 0.0007480900000000 ] - [ 0.0001333300000000, 0.0024965700000000, 0.0000998300000000 ] - [ 0.0000788600000000, 0.0024619100000000, 0.0000784400000000 ] - [ -0.0004146100000000, 0.0027564500000000, -0.0028257000000000 ] - [ 0.0003811400000000, 0.0025905300000000, -0.0007882900000000 ] - [ 0.0000742900000000, 0.0024755600000000, -0.0002146800000000 ] - [ 0.0001505100000000, 0.0024839300000000, -0.0001882100000000 ] - [ 0.0012193500000000, -0.0014599500000000, 0.0007079200000000 ] - [ -0.0017560000000000, -0.0016008900000000, 0.0008030300000000 ] - [ 0.0001374200000000, -0.0027198100000000, 0.0001436700000000 ] - [ -0.0001530100000000, -0.0025288100000000, 0.0000854200000000 ] - [ -0.0004211600000000, -0.0030187700000000, -0.0010080500000000 ] - [ 0.0001950500000000, -0.0030952000000000, -0.0007861200000000 ] - [ -0.0004191000000000, -0.0021219100000000, -0.0002377500000000 ] - [ -0.0000846000000000, -0.0023433600000000, -0.0001395500000000 ] - [ -0.0023456700000000, 0.0151715600000000, -0.0079733100000000 ] - [ 0.0000888400000000, 0.0026363500000000, 0.0003348800000000 ] - [ -0.0002502400000000, 0.0021437300000000, 0.0001787900000000 ] - [ -0.0000787200000000, 0.0024199600000000, 0.0000178200000000 ] - [ 0.0001572100000000, 0.0008511300000000, -0.0026541500000000 ] - [ -0.0004054200000000, 0.0021535800000000, -0.0004470200000000 ] - [ 0.0000593100000000, 0.0029006400000000, -0.0002891300000000 ] - [ -0.0001516000000000, 0.0025210500000000, -0.0001072700000000 ] - [ -0.0025974100000000, -0.0081491700000000, 0.0041903600000000 ] - [ 0.0007858200000000, -0.0024728200000000, 0.0004902500000000 ] - [ 0.0000391300000000, -0.0021879900000000, 0.0003993300000000 ] - [ 0.0001091300000000, -0.0024158800000000, 0.0000650700000000 ] - [ 0.0010117600000000, -0.0022813900000000, -0.0021154900000000 ] - [ -0.0000322700000000, -0.0024094000000000, -0.0005031300000000 ] - [ 0.0002001100000000, -0.0026738400000000, -0.0005074500000000 ] - [ 0.0001396700000000, -0.0024820200000000, -0.0001729900000000 ] - [ 0.0062828600000000, -0.0226654100000000, 0.0522910200000000 ] - [ 0.0003017300000000, 0.0001915300000000, 0.0004275000000000 ] - [ 0.0003561800000000, 0.0001631800000000, 0.0000939300000000 ] - [ 0.0003339000000000, 0.0001122100000000, -0.0000133900000000 ] - [ 0.0004038200000000, -0.0000262100000000, -0.0046873700000000 ] - [ 0.0003300000000000, 0.0000951400000000, -0.0006251300000000 ] - [ 0.0002862300000000, 0.0002665900000000, -0.0002871200000000 ] - [ 0.0003279300000000, 0.0001947300000000, -0.0001715100000000 ] - [ -0.0004090300000000, -0.0007352400000000, 0.0006085100000000 ] - [ 0.0005143500000000, -0.0008656000000000, 0.0006090100000000 ] - [ 0.0002821200000000, -0.0000419100000000, 0.0004178000000000 ] - [ 0.0003918700000000, -0.0000648000000000, 0.0004163400000000 ] - [ 0.0004994600000000, -0.0000905500000000, -0.0005154900000000 ] - [ 0.0001851400000000, -0.0000108800000000, -0.0005150800000000 ] - [ 0.0003404400000000, -0.0001494400000000, -0.0005207400000000 ] - [ 0.0003320200000000, -0.0002108100000000, -0.0005232100000000 ] - [ -0.0036058000000000, 0.0007171500000000, -0.0019560100000000 ] - [ 0.0015758300000000, 0.0007225700000000, -0.0004727000000000 ] - [ -0.0004030700000000, 0.0002462700000000, -0.0000940900000000 ] - [ -0.0002613000000000, 0.0002266200000000, -0.0000945500000000 ] - [ 0.0025772800000000, -0.0010981000000000, -0.0019553000000000 ] - [ -0.0023229600000000, -0.0006636200000000, -0.0004785400000000 ] - [ -0.0002876500000000, 0.0001626000000000, -0.0000923900000000 ] - [ -0.0003618600000000, 0.0001793600000000, -0.0000939800000000 ] - [ 0.0007174900000000, 0.0022259800000000, -0.0003444200000000 ] - [ -0.0004976800000000, 0.0001647700000000, -0.0001360900000000 ] - [ -0.0001540500000000, -0.0024956700000000, -0.0002275600000000 ] - [ -0.0003531600000000, -0.0003996400000000, -0.0000904000000000 ] - [ -0.0003389300000000, -0.0008330800000000, -0.0003535700000000 ] - [ -0.0002798600000000, -0.0003770000000000, -0.0001393000000000 ] - [ -0.0005276300000000, 0.0023388000000000, -0.0002321300000000 ] - [ -0.0003243100000000, 0.0000791900000000, -0.0000929600000000 ] - [ 0.0009994100000000, -0.0009276000000000, -0.0074066200000000 ] - [ 0.0002217600000000, -0.0003174700000000, 0.0000456900000000 ] - [ 0.0000600900000000, -0.0006177900000000, 0.0000639900000000 ] - [ 0.0000620400000000, -0.0004742300000000, 0.0000767500000000 ] - [ -0.0015254500000000, 0.0015819900000000, -0.0092234000000000 ] - [ -0.0000616000000000, -0.0004983100000000, 0.0001444700000000 ] - [ 0.0000552200000000, -0.0003865200000000, 0.0001446400000000 ] - [ 0.0000579900000000, -0.0004014200000000, 0.0001367900000000 ] - [ -0.0001209300000000, -0.0004117500000000, -0.0023292900000000 ] - [ -0.0001072200000000, -0.0004605600000000, -0.0025552600000000 ] - [ -0.0000760200000000, -0.0003742200000000, 0.0000029200000000 ] - [ -0.0000455900000000, -0.0003977700000000, 0.0000225200000000 ] - [ -0.0000523700000000, -0.0003575200000000, 0.0013892600000000 ] - [ -0.0000327600000000, -0.0003137500000000, 0.0011183200000000 ] - [ -0.0000854700000000, -0.0004785200000000, 0.0002163600000000 ] - [ -0.0000438400000000, -0.0004729900000000, 0.0001976900000000 ] - [ -0.0001577100000000, 0.0004463300000000, -0.0004563100000000 ] - [ -0.0000423900000000, 0.0004455700000000, -0.0000452200000000 ] - [ -0.0000564400000000, 0.0005157200000000, -0.0019694800000000 ] - [ -0.0000547300000000, 0.0004108800000000, -0.0000901200000000 ] - [ -0.0000287500000000, 0.0003493100000000, 0.0005588200000000 ] - [ -0.0000580700000000, 0.0004055200000000, 0.0002510200000000 ] - [ -0.0000740700000000, 0.0004130900000000, 0.0013921700000000 ] - [ -0.0000475400000000, 0.0004436100000000, 0.0003139300000000 ] - [ 0.0003712400000000, -0.0000122600000000, 0.0000622200000000 ] - [ -0.0001271800000000, 0.0002992400000000, 0.0000033400000000 ] - [ 0.0006622600000000, 0.0012875400000000, 0.0002928200000000 ] - [ -0.0003864800000000, 0.0008631100000000, 0.0001199400000000 ] - [ -0.0000020400000000, 0.0005842400000000, 0.0002153300000000 ] - [ 0.0001279600000000, 0.0005253500000000, 0.0002328400000000 ] - [ -0.0006093500000000, -0.0004291800000000, 0.0004220100000000 ] - [ 0.0005495700000000, -0.0000296700000000, 0.0001847400000000 ] - [ -0.0007106500000000, 0.0024137800000000, 0.0014332400000000 ] - [ -0.0015871100000000, 0.0003272300000000, -0.0000052300000000 ] - [ -0.0010647600000000, -0.0014114200000000, -0.0002364700000000 ] - [ -0.0014421700000000, -0.0001091500000000, -0.0000554000000000 ] - [ -0.0075080500000000, -0.0029953300000000, 0.0024248900000000 ] - [ -0.0009428400000000, -0.0001631900000000, 0.0007398400000000 ] - [ -0.0018009100000000, 0.0014617700000000, 0.0002273200000000 ] - [ -0.0014377800000000, 0.0003456800000000, 0.0001310100000000 ] - [ -0.0019342800000000, 0.0174250100000000, -0.0268917600000000 ] - [ 0.0015480400000000, -0.0003530800000000, -0.0012744100000000 ] - [ 0.0012956400000000, -0.0002215400000000, -0.0004023400000000 ] - [ 0.0014316000000000, -0.0001109100000000, -0.0001516800000000 ] - [ 0.0013187300000000, 0.0000854000000000, 0.0037616500000000 ] - [ 0.0013682600000000, 0.0000087200000000, 0.0009721200000000 ] - [ 0.0015961000000000, -0.0001726000000000, 0.0004714600000000 ] - [ 0.0014524000000000, -0.0001460600000000, 0.0002074700000000 ] - [ 0.0035830000000000, -0.0005079000000000, -0.0032557900000000 ] - [ 0.0003187000000000, 0.0009381800000000, -0.0032368100000000 ] - [ 0.0015203000000000, 0.0000648900000000, -0.0003923600000000 ] - [ 0.0014260800000000, 0.0000556200000000, -0.0002144700000000 ] - [ 0.0007706700000000, 0.0000075700000000, 0.0014737100000000 ] - [ 0.0021470900000000, -0.0004289200000000, 0.0014403100000000 ] - [ 0.0013608200000000, 0.0000678300000000, 0.0004702000000000 ] - [ 0.0014515500000000, 0.0001199300000000, 0.0002955500000000 ] - [ -0.0041894900000000, 0.0041958300000000, 0.0017851600000000 ] - [ -0.0003676300000000, 0.0016381200000000, 0.0000555000000000 ] - [ -0.0015822800000000, -0.0001767300000000, -0.0001189200000000 ] - [ -0.0013101700000000, -0.0001900100000000, -0.0001350800000000 ] - [ 0.0043113400000000, -0.0012035100000000, 0.0029528000000000 ] - [ -0.0026134200000000, -0.0013185400000000, 0.0008915000000000 ] - [ -0.0013045700000000, -0.0001485200000000, 0.0001879600000000 ] - [ -0.0015585500000000, -0.0001440000000000, 0.0001992300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000478800000000, 0.0027627800000000, 0.0004561000000000 ] - [ -0.0000686000000000, 0.0020521600000000, -0.0004199500000000 ] - [ 0.0002841400000000, 0.0022885500000000, -0.0000096100000000 ] - [ -0.0000887200000000, 0.0027310600000000, -0.0001246900000000 ] - [ 0.0000278200000000, 0.0038285500000000, -0.0014319200000000 ] - [ -0.0004575200000000, 0.0012336500000000, 0.0011538500000000 ] - [ 0.0002765500000000, 0.0022757000000000, -0.0000452000000000 ] - [ -0.0000800900000000, 0.0027259300000000, -0.0000757000000000 ] - [ 0.0007218100000000, -0.0046472200000000, -0.0006295100000000 ] - [ -0.0014397500000000, -0.0009855400000000, 0.0004952300000000 ] - [ 0.0002114200000000, -0.0021548600000000, 0.0000327200000000 ] - [ -0.0003511800000000, -0.0028238500000000, -0.0000508400000000 ] - [ 0.0003665700000000, -0.0026668000000000, 0.0001270400000000 ] - [ -0.0006238500000000, -0.0022677500000000, -0.0002132600000000 ] - [ 0.0000398200000000, -0.0022631200000000, 0.0001372400000000 ] - [ -0.0002265900000000, -0.0026119100000000, -0.0001729300000000 ] - [ 0.0028026900000000, 0.0018909100000000, -0.0003317800000000 ] - [ -0.0018544000000000, 0.0013611700000000, -0.0002777800000000 ] - [ 0.0001447000000000, 0.0025485900000000, -0.0001017300000000 ] - [ -0.0003433400000000, 0.0024652300000000, -0.0000440000000000 ] - [ 0.0003078900000000, 0.0027208800000000, -0.0002977800000000 ] - [ -0.0006142300000000, 0.0022447600000000, 0.0000880500000000 ] - [ 0.0000579700000000, 0.0024684700000000, -0.0000567400000000 ] - [ -0.0002946900000000, 0.0024516600000000, -0.0000429100000000 ] - [ 0.0010060100000000, -0.0020346100000000, 0.0001244200000000 ] - [ -0.0005480300000000, -0.0026317700000000, -0.0000231400000000 ] - [ 0.0004870000000000, -0.0023600500000000, -0.0000854300000000 ] - [ -0.0001990900000000, -0.0026042400000000, -0.0000192000000000 ] - [ 0.0014879600000000, -0.0026122900000000, 0.0002860400000000 ] - [ -0.0008694100000000, -0.0025674100000000, -0.0001036100000000 ] - [ 0.0004403000000000, -0.0023673800000000, -0.0000595500000000 ] - [ -0.0001787700000000, -0.0025797300000000, -0.0000263700000000 ] - [ 0.0029218900000000, -0.0001775500000000, -0.0009859000000000 ] - [ -0.0006015400000000, 0.0001172600000000, -0.0002579600000000 ] - [ 0.0004284600000000, 0.0002004400000000, -0.0000955500000000 ] - [ 0.0002127400000000, 0.0001805600000000, -0.0000991500000000 ] - [ 0.0028547400000000, -0.0002083300000000, 0.0015534900000000 ] - [ -0.0006682300000000, 0.0000813800000000, 0.0000297200000000 ] - [ 0.0004387400000000, 0.0001696100000000, -0.0000897200000000 ] - [ 0.0002191300000000, 0.0001671100000000, -0.0000925100000000 ] - [ 0.0004167000000000, -0.0004734600000000, -0.0004057300000000 ] - [ 0.0002671400000000, 0.0001371600000000, 0.0000918900000000 ] - [ 0.0003753000000000, 0.0010659700000000, -0.0006971900000000 ] - [ -0.0000270700000000, -0.0009736000000000, 0.0003471800000000 ] - [ 0.0005167900000000, -0.0004552600000000, -0.0000348000000000 ] - [ 0.0001200900000000, 0.0002539500000000, -0.0001622200000000 ] - [ 0.0003653300000000, 0.0010795700000000, 0.0005783200000000 ] - [ -0.0000187700000000, -0.0009663200000000, -0.0005854800000000 ] - [ -0.0025169800000000, 0.0026432500000000, -0.0001396900000000 ] - [ 0.0026406600000000, -0.0009230300000000, -0.0001535700000000 ] - [ -0.0002897000000000, 0.0001597300000000, -0.0000809000000000 ] - [ -0.0003609900000000, 0.0002019200000000, -0.0001114500000000 ] - [ -0.0003273000000000, 0.0003661900000000, -0.0000709800000000 ] - [ -0.0004285300000000, -0.0003116800000000, -0.0000805800000000 ] - [ -0.0003158100000000, 0.0001468200000000, -0.0000788800000000 ] - [ -0.0003542600000000, 0.0001977100000000, -0.0001195500000000 ] - [ 0.0003309500000000, 0.0001579000000000, -0.0001908600000000 ] - [ -0.0008018100000000, -0.0001801900000000, -0.0000758100000000 ] - [ 0.0016852700000000, 0.0002762300000000, -0.0000906800000000 ] - [ -0.0012553400000000, -0.0001014100000000, -0.0000888500000000 ] - [ -0.0001460700000000, -0.0000865000000000, -0.0000629900000000 ] - [ -0.0005336300000000, -0.0001590300000000, -0.0000929100000000 ] - [ -0.0000211800000000, -0.0003028200000000, -0.0001110000000000 ] - [ -0.0005973100000000, -0.0001099800000000, -0.0000837600000000 ] - [ -0.0216072900000000, 0.0053905500000000, 0.0004394500000000 ] - [ 0.0015006100000000, -0.0004586300000000, 0.0000999800000000 ] - [ -0.0000195900000000, -0.0004528700000000, 0.0001091600000000 ] - [ 0.0001341000000000, -0.0004338100000000, 0.0001068600000000 ] - [ -0.0003647800000000, -0.0003828300000000, 0.0000982100000000 ] - [ 0.0004082800000000, -0.0004442700000000, 0.0001040600000000 ] - [ -0.0000061300000000, -0.0004431700000000, 0.0001033200000000 ] - [ 0.0001215000000000, -0.0004354200000000, 0.0001105100000000 ] - [ 0.0015893200000000, -0.0003299100000000, 0.0038582300000000 ] - [ 0.0011123200000000, -0.0004789200000000, -0.0013342900000000 ] - [ -0.0000789200000000, -0.0004162100000000, 0.0001110800000000 ] - [ -0.0000427400000000, -0.0004609200000000, 0.0000996300000000 ] - [ 0.0015897300000000, -0.0003889200000000, -0.0036253500000000 ] - [ 0.0011122700000000, -0.0004109800000000, 0.0015650300000000 ] - [ -0.0000763900000000, -0.0004235100000000, 0.0001016100000000 ] - [ -0.0000446600000000, -0.0004649400000000, 0.0001140500000000 ] - [ -0.0002017600000000, 0.0003369800000000, 0.0000787600000000 ] - [ 0.0000824100000000, 0.0004547400000000, 0.0001148900000000 ] - [ -0.0013986600000000, 0.0011666900000000, -0.0006416000000000 ] - [ 0.0004271100000000, 0.0003221400000000, 0.0002002800000000 ] - [ -0.0002000400000000, 0.0003675500000000, 0.0001280100000000 ] - [ 0.0000810900000000, 0.0004620600000000, 0.0000980200000000 ] - [ -0.0013966500000000, 0.0011421000000000, 0.0008470000000000 ] - [ 0.0004253600000000, 0.0003231900000000, 0.0000182700000000 ] - [ 0.0000709600000000, 0.0002440300000000, 0.0001172500000000 ] - [ 0.0000691700000000, 0.0005870700000000, 0.0000764700000000 ] - [ 0.0024603400000000, 0.0034699900000000, 0.0000790000000000 ] - [ 0.0024696100000000, -0.0026061400000000, 0.0001291800000000 ] - [ 0.0000577700000000, 0.0003547800000000, 0.0001108700000000 ] - [ 0.0000554900000000, 0.0004665000000000, 0.0001125800000000 ] - [ 0.0000827200000000, 0.0005732100000000, 0.0001047800000000 ] - [ 0.0000838300000000, 0.0002520200000000, 0.0001035000000000 ] - [ -0.0020677700000000, -0.0000800300000000, -0.0000788200000000 ] - [ -0.0007624000000000, 0.0002220300000000, 0.0000175200000000 ] - [ -0.0018131800000000, 0.0002705200000000, 0.0000835000000000 ] - [ -0.0011340900000000, 0.0000911700000000, -0.0000191100000000 ] - [ -0.0048242700000000, 0.0003282700000000, 0.0003952000000000 ] - [ 0.0003029000000000, 0.0003023000000000, -0.0000488700000000 ] - [ -0.0018296500000000, 0.0000910100000000, 0.0000334100000000 ] - [ -0.0009167100000000, 0.0000654300000000, 0.0000262700000000 ] - [ -0.0001695900000000, -0.0022289800000000, -0.0029784500000000 ] - [ 0.0024664500000000, 0.0001506300000000, 0.0006290200000000 ] - [ 0.0011662500000000, -0.0001462800000000, 0.0000244700000000 ] - [ 0.0017768900000000, -0.0001141000000000, 0.0000601000000000 ] - [ -0.0004262500000000, -0.0016571300000000, 0.0016413400000000 ] - [ 0.0028532200000000, 0.0000770500000000, -0.0002191000000000 ] - [ 0.0011461400000000, -0.0001485300000000, 0.0000029800000000 ] - [ 0.0017725400000000, -0.0001193900000000, 0.0000341200000000 ] - [ 0.0008940300000000, 0.0006340600000000, 0.0014477600000000 ] - [ 0.0019542900000000, -0.0002556700000000, -0.0007244100000000 ] - [ 0.0010636700000000, -0.0009187700000000, 0.0001055900000000 ] - [ 0.0016882300000000, 0.0008836100000000, -0.0000830800000000 ] - [ 0.0005636100000000, 0.0007760800000000, -0.0003818100000000 ] - [ 0.0026917300000000, -0.0005656000000000, 0.0004139800000000 ] - [ 0.0010233400000000, -0.0008975600000000, -0.0000456200000000 ] - [ 0.0017040400000000, 0.0008895900000000, 0.0000980600000000 ] - [ -0.0014481300000000, -0.0003943600000000, -0.0002249400000000 ] - [ -0.0013553500000000, 0.0005226500000000, 0.0002704000000000 ] - [ -0.0015625500000000, -0.0000832700000000, -0.0000357600000000 ] - [ -0.0012952800000000, -0.0002041400000000, 0.0001376000000000 ] - [ 0.0031116600000000, -0.0104569300000000, 0.0004007000000000 ] - [ 0.0028404000000000, 0.0063222200000000, -0.0005382900000000 ] - [ -0.0016738400000000, 0.0000277000000000, -0.0000046600000000 ] - [ -0.0012383500000000, -0.0003107900000000, 0.0001031000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001722500000000, 0.0021496000000000, -0.0005325300000000 ] - [ 0.0003013900000000, 0.0028566900000000, 0.0003280800000000 ] - [ -0.0000568100000000, 0.0026276400000000, -0.0000889000000000 ] - [ 0.0003255900000000, 0.0021870600000000, 0.0000197200000000 ] - [ 0.0001979900000000, 0.0010760400000000, 0.0013655300000000 ] - [ 0.0006643600000000, 0.0036842500000000, -0.0012405200000000 ] - [ -0.0000576400000000, 0.0026455800000000, -0.0000546100000000 ] - [ 0.0003014000000000, 0.0021947900000000, -0.0000185700000000 ] - [ -0.0009618500000000, -0.0002759600000000, 0.0005162800000000 ] - [ 0.0012123600000000, -0.0039455700000000, -0.0006198300000000 ] - [ -0.0004311700000000, -0.0027614500000000, -0.0001084900000000 ] - [ 0.0001229500000000, -0.0020912700000000, -0.0000449000000000 ] - [ -0.0005958800000000, -0.0022438800000000, -0.0002159200000000 ] - [ 0.0003826100000000, -0.0026491600000000, 0.0001046100000000 ] - [ -0.0002703800000000, -0.0026541800000000, -0.0002369000000000 ] - [ -0.0000133100000000, -0.0022945000000000, 0.0000898600000000 ] - [ -0.0030470200000000, 0.0030626800000000, 0.0002147800000000 ] - [ 0.0016323700000000, 0.0035647300000000, 0.0001731300000000 ] - [ -0.0003899100000000, 0.0023545500000000, 0.0000087200000000 ] - [ 0.0001220100000000, 0.0024475100000000, -0.0000309200000000 ] - [ -0.0005480000000000, 0.0021980800000000, 0.0001947200000000 ] - [ 0.0003925200000000, 0.0026847100000000, -0.0002064100000000 ] - [ -0.0002810500000000, 0.0024490800000000, -0.0000377000000000 ] - [ 0.0000620300000000, 0.0024707200000000, -0.0000699300000000 ] - [ -0.0007711300000000, -0.0028701500000000, -0.0002052600000000 ] - [ 0.0007698800000000, -0.0022807100000000, -0.0000494600000000 ] - [ -0.0002440600000000, -0.0025526700000000, -0.0000070100000000 ] - [ 0.0004181100000000, -0.0023182400000000, -0.0000789400000000 ] - [ -0.0012451400000000, -0.0022867800000000, -0.0003708400000000 ] - [ 0.0011050800000000, -0.0023358500000000, 0.0000330500000000 ] - [ -0.0002078600000000, -0.0025575300000000, -0.0000493500000000 ] - [ 0.0004310800000000, -0.0023247100000000, -0.0000688200000000 ] - [ -0.0022424800000000, 0.0004849000000000, 0.0007926900000000 ] - [ 0.0012664800000000, 0.0001934200000000, 0.0000703500000000 ] - [ 0.0002307700000000, 0.0001347100000000, -0.0000945000000000 ] - [ 0.0004486800000000, 0.0001551100000000, -0.0000900200000000 ] - [ -0.0021687300000000, 0.0005190700000000, -0.0017258200000000 ] - [ 0.0013399600000000, 0.0001964400000000, -0.0002117700000000 ] - [ 0.0002250800000000, 0.0001485900000000, -0.0000981500000000 ] - [ 0.0004492700000000, 0.0001307200000000, -0.0000933600000000 ] - [ 0.0002507300000000, 0.0001611400000000, 0.0002172600000000 ] - [ 0.0003990900000000, -0.0004445400000000, -0.0002789800000000 ] - [ 0.0002909000000000, -0.0013848900000000, 0.0005062700000000 ] - [ 0.0006884600000000, 0.0006562300000000, -0.0005375400000000 ] - [ 0.0001468300000000, 0.0001185100000000, -0.0001547100000000 ] - [ 0.0005432900000000, -0.0005787400000000, -0.0000256500000000 ] - [ 0.0003014200000000, -0.0014022800000000, -0.0007630800000000 ] - [ 0.0006788300000000, 0.0006464100000000, 0.0004008100000000 ] - [ 0.0016937500000000, -0.0022655800000000, -0.0000517500000000 ] - [ -0.0029322200000000, 0.0013296300000000, -0.0000368200000000 ] - [ -0.0003752100000000, 0.0001664900000000, -0.0001065200000000 ] - [ -0.0003026200000000, 0.0001197000000000, -0.0000770300000000 ] - [ -0.0003374700000000, -0.0000297800000000, -0.0001182300000000 ] - [ -0.0002376000000000, 0.0006168500000000, -0.0001064500000000 ] - [ -0.0003513500000000, 0.0001642600000000, -0.0001081200000000 ] - [ -0.0003097600000000, 0.0001200400000000, -0.0000673900000000 ] - [ -0.0009902000000000, -0.0004831900000000, 0.0000038000000000 ] - [ 0.0001383500000000, -0.0001429100000000, -0.0001108400000000 ] - [ -0.0023453900000000, -0.0005908800000000, -0.0000963300000000 ] - [ 0.0005906600000000, -0.0002165400000000, -0.0000980900000000 ] - [ -0.0005181100000000, -0.0002298200000000, -0.0001235500000000 ] - [ -0.0001295600000000, -0.0001660300000000, -0.0000953000000000 ] - [ -0.0006396100000000, -0.0000260200000000, -0.0000774000000000 ] - [ -0.0000625000000000, -0.0002337700000000, -0.0001077000000000 ] - [ 0.0214381400000000, -0.0064560700000000, -0.0002279300000000 ] - [ -0.0013856000000000, -0.0003942400000000, 0.0001160800000000 ] - [ 0.0001360800000000, -0.0003994800000000, 0.0001088500000000 ] - [ -0.0000187100000000, -0.0004184400000000, 0.0001064200000000 ] - [ 0.0004781400000000, -0.0004699800000000, 0.0001147100000000 ] - [ -0.0002911200000000, -0.0004110100000000, 0.0001099200000000 ] - [ 0.0001204100000000, -0.0004105700000000, 0.0001085400000000 ] - [ -0.0000050400000000, -0.0004173400000000, 0.0001066700000000 ] - [ -0.0017038700000000, -0.0005223300000000, -0.0036099500000000 ] - [ -0.0012345600000000, -0.0003737900000000, 0.0015639800000000 ] - [ -0.0000403900000000, -0.0004393000000000, 0.0001012100000000 ] - [ -0.0000709700000000, -0.0003952600000000, 0.0001155000000000 ] - [ -0.0017036100000000, -0.0004657900000000, 0.0038078700000000 ] - [ -0.0012342500000000, -0.0004397100000000, -0.0013638600000000 ] - [ -0.0000399100000000, -0.0004322900000000, 0.0001162000000000 ] - [ -0.0000722400000000, -0.0003912100000000, 0.0001010900000000 ] - [ 0.0000840000000000, 0.0005196300000000, 0.0001379500000000 ] - [ -0.0001994300000000, 0.0003978600000000, 0.0001012300000000 ] - [ 0.0012893100000000, -0.0002973800000000, 0.0008364800000000 ] - [ -0.0005412300000000, 0.0005311100000000, 0.0000175100000000 ] - [ 0.0000832900000000, 0.0004864100000000, 0.0000862100000000 ] - [ -0.0001984400000000, 0.0003928200000000, 0.0001175100000000 ] - [ 0.0012900900000000, -0.0002752100000000, -0.0006113800000000 ] - [ -0.0005416300000000, 0.0005284700000000, 0.0001938800000000 ] - [ 0.0000449300000000, 0.0006097500000000, 0.0000977600000000 ] - [ 0.0000448500000000, 0.0002696600000000, 0.0001375600000000 ] - [ -0.0023529100000000, -0.0026457200000000, 0.0001392500000000 ] - [ -0.0023397200000000, 0.0034274500000000, 0.0000844400000000 ] - [ 0.0000587100000000, 0.0004993400000000, 0.0001031300000000 ] - [ 0.0000584000000000, 0.0003866500000000, 0.0001027000000000 ] - [ 0.0000338700000000, 0.0002823200000000, 0.0001081200000000 ] - [ 0.0000325400000000, 0.0006006300000000, 0.0001137900000000 ] - [ -0.0008160200000000, 0.0003216200000000, 0.0001407200000000 ] - [ -0.0021188300000000, 0.0000179200000000, 0.0000474900000000 ] - [ -0.0010678900000000, -0.0000230300000000, -0.0000153100000000 ] - [ -0.0017520100000000, 0.0001626500000000, 0.0000902500000000 ] - [ 0.0019305300000000, -0.0001064200000000, -0.0003340700000000 ] - [ -0.0031820700000000, -0.0000622700000000, 0.0001091700000000 ] - [ -0.0010556600000000, 0.0001840500000000, 0.0000348500000000 ] - [ -0.0019624900000000, 0.0001774000000000, 0.0000382400000000 ] - [ 0.0030757400000000, 0.0019589400000000, 0.0030342000000000 ] - [ 0.0004188600000000, -0.0003930500000000, -0.0005561500000000 ] - [ 0.0017190200000000, -0.0001077900000000, 0.0000393800000000 ] - [ 0.0011016900000000, -0.0001303800000000, 0.0000068500000000 ] - [ 0.0033316500000000, 0.0013906400000000, -0.0015639000000000 ] - [ 0.0000352900000000, -0.0003115200000000, 0.0002827000000000 ] - [ 0.0017414300000000, -0.0000897800000000, 0.0000656200000000 ] - [ 0.0011089200000000, -0.0001231000000000, 0.0000323200000000 ] - [ 0.0019843000000000, -0.0003853600000000, -0.0013708800000000 ] - [ 0.0009332600000000, 0.0005028000000000, 0.0008005400000000 ] - [ 0.0018124300000000, 0.0011594600000000, -0.0000447700000000 ] - [ 0.0011988500000000, -0.0006430800000000, 0.0001477200000000 ] - [ 0.0023083500000000, -0.0005225300000000, 0.0004526900000000 ] - [ 0.0001883800000000, 0.0008229100000000, -0.0003428100000000 ] - [ 0.0018531500000000, 0.0011443900000000, 0.0001167400000000 ] - [ 0.0011764500000000, -0.0006480300000000, -0.0000278700000000 ] - [ -0.0014272700000000, 0.0001444900000000, 0.0002894700000000 ] - [ -0.0015213800000000, -0.0007592800000000, -0.0002034600000000 ] - [ -0.0013145400000000, -0.0001618700000000, 0.0001022600000000 ] - [ -0.0015832300000000, -0.0000367400000000, -0.0000686000000000 ] - [ -0.0060482100000000, 0.0103067400000000, -0.0003350800000000 ] - [ -0.0056704500000000, -0.0065340100000000, 0.0006008500000000 ] - [ -0.0012015000000000, -0.0002712200000000, 0.0000743900000000 ] - [ -0.0016483900000000, 0.0000601500000000, -0.0000337200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007530300000000, 0.0025420400000000, -0.0010016600000000 ] - [ -0.0002874200000000, 0.0028222800000000, -0.0004542200000000 ] - [ -0.0000862800000000, 0.0021479400000000, 0.0002199200000000 ] - [ 0.0004829800000000, 0.0019316200000000, 0.0002610700000000 ] - [ 0.0011350300000000, 0.0021705900000000, 0.0008926200000000 ] - [ -0.0006643100000000, 0.0028475800000000, 0.0002367200000000 ] - [ -0.0002090100000000, 0.0020385400000000, -0.0002227900000000 ] - [ 0.0006129000000000, 0.0019194700000000, -0.0001251900000000 ] - [ -0.0020793800000000, -0.0040528500000000, -0.0006626100000000 ] - [ 0.0009630200000000, -0.0028640700000000, -0.0001333900000000 ] - [ 0.0012885700000000, -0.0040573400000000, 0.0002469200000000 ] - [ -0.0003787100000000, -0.0027398100000000, -0.0000024500000000 ] - [ -0.0005198000000000, -0.0023727200000000, 0.0002376600000000 ] - [ 0.0001833400000000, -0.0026241200000000, 0.0000281000000000 ] - [ 0.0001417800000000, -0.0027685800000000, -0.0003649200000000 ] - [ -0.0002294600000000, -0.0025382600000000, -0.0001659200000000 ] - [ -0.0013940400000000, 0.0078085000000000, 0.0007052100000000 ] - [ -0.0004116300000000, 0.0027665400000000, -0.0001401800000000 ] - [ -0.0008990000000000, 0.0007044200000000, 0.0004736900000000 ] - [ 0.0001771200000000, 0.0021715500000000, 0.0000187100000000 ] - [ 0.0000906200000000, 0.0027679500000000, 0.0001907700000000 ] - [ -0.0002127400000000, 0.0026304900000000, -0.0000241600000000 ] - [ -0.0004167200000000, 0.0020560300000000, -0.0001400000000000 ] - [ 0.0000005500000000, 0.0022676100000000, -0.0000249800000000 ] - [ -0.0000254600000000, -0.0027237500000000, -0.0010938900000000 ] - [ 0.0002870900000000, -0.0025172100000000, -0.0001844700000000 ] - [ 0.0000443300000000, -0.0029732500000000, 0.0003352000000000 ] - [ -0.0000178600000000, -0.0025598200000000, 0.0000623900000000 ] - [ -0.0004385700000000, -0.0040920100000000, 0.0019870000000000 ] - [ 0.0002989400000000, -0.0025443700000000, 0.0000612300000000 ] - [ 0.0003089000000000, -0.0039797100000000, -0.0014045400000000 ] - [ 0.0000101700000000, -0.0025950700000000, -0.0001577400000000 ] - [ 0.0000285800000000, 0.0036226500000000, 0.0003495100000000 ] - [ 0.0002551600000000, 0.0009067100000000, -0.0002004200000000 ] - [ 0.0004154800000000, -0.0008780300000000, 0.0000986200000000 ] - [ 0.0004428100000000, -0.0005435100000000, -0.0000448800000000 ] - [ -0.0002550000000000, 0.0034867600000000, -0.0021773300000000 ] - [ 0.0002196800000000, 0.0009677300000000, -0.0000244400000000 ] - [ 0.0002955600000000, -0.0009791100000000, -0.0001303800000000 ] - [ 0.0004476600000000, -0.0005406200000000, -0.0001175300000000 ] - [ 0.0000765000000000, -0.0011336300000000, -0.0005338100000000 ] - [ 0.0004222300000000, -0.0008554400000000, -0.0002233200000000 ] - [ 0.0010814300000000, -0.0003893700000000, 0.0007643200000000 ] - [ -0.0002434500000000, -0.0000837600000000, 0.0003406600000000 ] - [ -0.0001641900000000, -0.0010805900000000, 0.0000617500000000 ] - [ 0.0004653300000000, -0.0009221200000000, 0.0000049000000000 ] - [ 0.0011568700000000, -0.0004655800000000, -0.0009473800000000 ] - [ -0.0002664100000000, -0.0001098700000000, -0.0005488600000000 ] - [ 0.0009262000000000, 0.0031583500000000, -0.0000636600000000 ] - [ 0.0002967900000000, 0.0032834500000000, -0.0001086500000000 ] - [ -0.0006049000000000, -0.0008249600000000, -0.0001200400000000 ] - [ -0.0002818200000000, -0.0009829900000000, -0.0001444300000000 ] - [ -0.0001435800000000, 0.0009935200000000, -0.0002045300000000 ] - [ -0.0003360800000000, 0.0010222800000000, -0.0001645700000000 ] - [ -0.0004612500000000, -0.0005430500000000, -0.0000463300000000 ] - [ -0.0003495100000000, -0.0006247300000000, -0.0000390000000000 ] - [ -0.0002956900000000, -0.0019302300000000, -0.0000780500000000 ] - [ -0.0002395900000000, -0.0008149300000000, -0.0000739500000000 ] - [ -0.0003606500000000, 0.0047859800000000, -0.0000036700000000 ] - [ -0.0002532600000000, 0.0001075700000000, -0.0001080300000000 ] - [ -0.0002360900000000, -0.0008641500000000, -0.0001690600000000 ] - [ -0.0002676900000000, -0.0006864300000000, -0.0001146500000000 ] - [ -0.0002444800000000, -0.0000259800000000, -0.0001130100000000 ] - [ -0.0003483300000000, 0.0002317800000000, -0.0000758200000000 ] - [ 0.0061267400000000, -0.0344827700000000, -0.0021889600000000 ] - [ 0.0000244700000000, -0.0010494100000000, 0.0001024000000000 ] - [ 0.0000310600000000, 0.0003139000000000, 0.0001286000000000 ] - [ 0.0000492400000000, 0.0000470700000000, 0.0001156200000000 ] - [ 0.0001010300000000, -0.0011921000000000, 0.0001610600000000 ] - [ 0.0000420200000000, -0.0008824400000000, 0.0001060600000000 ] - [ 0.0000411300000000, 0.0001001100000000, 0.0001053800000000 ] - [ 0.0000482900000000, -0.0000189600000000, 0.0001049800000000 ] - [ -0.0001036900000000, -0.0021959200000000, 0.0000136100000000 ] - [ -0.0000692300000000, -0.0013219200000000, 0.0000910700000000 ] - [ -0.0000637000000000, 0.0001561500000000, 0.0000885100000000 ] - [ -0.0000212000000000, 0.0000527300000000, 0.0000888900000000 ] - [ -0.0001620600000000, -0.0021962400000000, 0.0002281700000000 ] - [ -0.0000019800000000, -0.0013223500000000, 0.0001258900000000 ] - [ -0.0000695600000000, 0.0001559200000000, 0.0001286700000000 ] - [ -0.0000266700000000, 0.0000519400000000, 0.0001287000000000 ] - [ -0.0001177700000000, 0.0010761100000000, 0.0002702400000000 ] - [ -0.0000230000000000, 0.0008446600000000, 0.0001459400000000 ] - [ 0.0006474500000000, 0.0014828500000000, -0.0037372400000000 ] - [ -0.0001598700000000, -0.0000077600000000, 0.0000056800000000 ] - [ -0.0001510500000000, 0.0010773500000000, -0.0000455000000000 ] - [ -0.0000296600000000, 0.0008444500000000, 0.0000683300000000 ] - [ 0.0006711900000000, 0.0014850100000000, 0.0039907800000000 ] - [ -0.0001615400000000, -0.0000076300000000, 0.0002140100000000 ] - [ -0.0001005300000000, 0.0010526900000000, 0.0000966500000000 ] - [ 0.0002409500000000, 0.0010547400000000, 0.0000801100000000 ] - [ 0.0030624400000000, 0.0010261000000000, 0.0000814200000000 ] - [ -0.0029881600000000, 0.0010274300000000, 0.0000936400000000 ] - [ 0.0000173600000000, 0.0008640800000000, 0.0000990900000000 ] - [ 0.0001301800000000, 0.0008637000000000, 0.0001004100000000 ] - [ 0.0002315500000000, -0.0000322300000000, 0.0001209300000000 ] - [ -0.0000881100000000, -0.0000319000000000, 0.0001224100000000 ] - [ -0.0015821900000000, 0.0007127000000000, 0.0004751600000000 ] - [ -0.0016582800000000, 0.0005775900000000, 0.0001052800000000 ] - [ -0.0013625900000000, 0.0004208400000000, -0.0002335600000000 ] - [ -0.0013373100000000, -0.0001116700000000, -0.0000525600000000 ] - [ -0.0007844300000000, 0.0074582500000000, -0.0004675000000000 ] - [ -0.0017731400000000, 0.0006821100000000, -0.0002287500000000 ] - [ -0.0023801000000000, 0.0068536300000000, 0.0005032800000000 ] - [ -0.0012870900000000, 0.0001734700000000, 0.0001847200000000 ] - [ -0.0005430600000000, 0.0023861500000000, 0.0081547400000000 ] - [ 0.0017280500000000, -0.0008038000000000, 0.0002812200000000 ] - [ 0.0015714500000000, 0.0009686800000000, -0.0007543500000000 ] - [ 0.0011409300000000, 0.0005320300000000, -0.0000895500000000 ] - [ -0.0001476200000000, 0.0002092200000000, -0.0048287900000000 ] - [ 0.0018595000000000, -0.0008923900000000, -0.0002761100000000 ] - [ 0.0020862900000000, 0.0011607300000000, 0.0004431900000000 ] - [ 0.0011277500000000, 0.0005482300000000, 0.0002291600000000 ] - [ 0.0022182700000000, 0.0009923800000000, 0.0018794000000000 ] - [ 0.0009160700000000, 0.0008541400000000, 0.0004792500000000 ] - [ 0.0009405300000000, 0.0009235600000000, -0.0009099600000000 ] - [ 0.0017598900000000, 0.0004245500000000, -0.0002490200000000 ] - [ 0.0033091900000000, 0.0008468700000000, -0.0008878300000000 ] - [ 0.0006979800000000, 0.0010993100000000, -0.0004139000000000 ] - [ 0.0006645100000000, 0.0008288200000000, 0.0005647700000000 ] - [ 0.0017751100000000, 0.0003938200000000, 0.0002963100000000 ] - [ -0.0018329800000000, -0.0008534400000000, 0.0004215200000000 ] - [ -0.0012358100000000, -0.0010148900000000, 0.0002187200000000 ] - [ -0.0011164400000000, 0.0005336600000000, -0.0001010200000000 ] - [ -0.0016600800000000, 0.0006927100000000, -0.0001307400000000 ] - [ -0.0095626200000000, 0.0022789200000000, -0.0007272300000000 ] - [ 0.0023755800000000, -0.0005503500000000, -0.0005940500000000 ] - [ -0.0005771200000000, 0.0008617600000000, 0.0003159500000000 ] - [ -0.0021438800000000, 0.0010990800000000, 0.0004585900000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005300500000000, 0.0023840800000000, 0.0009068400000000 ] - [ 0.0005211000000000, 0.0020972600000000, 0.0003631600000000 ] - [ 0.0003264300000000, 0.0027681400000000, -0.0003143300000000 ] - [ -0.0002535500000000, 0.0029900700000000, -0.0003607100000000 ] - [ -0.0008908200000000, 0.0027472900000000, -0.0009838200000000 ] - [ 0.0009013900000000, 0.0020777500000000, -0.0003424700000000 ] - [ 0.0004349100000000, 0.0028874600000000, 0.0001254200000000 ] - [ -0.0003908100000000, 0.0030056500000000, 0.0000301200000000 ] - [ 0.0018255000000000, -0.0008744400000000, 0.0005580400000000 ] - [ -0.0011982400000000, -0.0020516800000000, 0.0000403000000000 ] - [ -0.0015263400000000, -0.0008548500000000, -0.0003461300000000 ] - [ 0.0001446200000000, -0.0021779200000000, -0.0001000900000000 ] - [ 0.0002875700000000, -0.0025439200000000, -0.0003318800000000 ] - [ -0.0004193300000000, -0.0022927000000000, -0.0001271200000000 ] - [ -0.0003805100000000, -0.0021445900000000, 0.0002789500000000 ] - [ -0.0000063800000000, -0.0023772100000000, 0.0000751900000000 ] - [ 0.0010179800000000, -0.0025288600000000, -0.0007030800000000 ] - [ 0.0001818000000000, 0.0021596100000000, 0.0000491400000000 ] - [ 0.0006678200000000, 0.0042165300000000, -0.0005653800000000 ] - [ -0.0004118500000000, 0.0027489600000000, -0.0001186300000000 ] - [ -0.0003185900000000, 0.0021576200000000, -0.0002803800000000 ] - [ -0.0000201900000000, 0.0022866400000000, -0.0000641500000000 ] - [ 0.0001894100000000, 0.0028669800000000, 0.0000404800000000 ] - [ -0.0002260900000000, 0.0026567700000000, -0.0000730500000000 ] - [ 0.0002627900000000, -0.0021888400000000, 0.0010039300000000 ] - [ -0.0000549400000000, -0.0024001100000000, 0.0000884400000000 ] - [ 0.0001843000000000, -0.0019438600000000, -0.0004296200000000 ] - [ 0.0002445200000000, -0.0023590100000000, -0.0001490500000000 ] - [ 0.0006625400000000, -0.0008349900000000, -0.0020633700000000 ] - [ -0.0000795200000000, -0.0023798500000000, -0.0001585100000000 ] - [ -0.0000688000000000, -0.0009285400000000, 0.0013122300000000 ] - [ 0.0002289500000000, -0.0023197700000000, 0.0000630700000000 ] - [ 0.0006391200000000, -0.0033214300000000, -0.0005437000000000 ] - [ 0.0004114300000000, -0.0005805000000000, 0.0000160000000000 ] - [ 0.0002464500000000, 0.0012233900000000, -0.0002865400000000 ] - [ 0.0002222700000000, 0.0008687000000000, -0.0001417000000000 ] - [ 0.0009122500000000, -0.0031571200000000, 0.0019763000000000 ] - [ 0.0004424400000000, -0.0006189900000000, -0.0001654700000000 ] - [ 0.0003732600000000, 0.0012946800000000, -0.0000543800000000 ] - [ 0.0002170700000000, 0.0008661500000000, -0.0000683400000000 ] - [ 0.0005889900000000, 0.0008074200000000, 0.0003451200000000 ] - [ 0.0002398400000000, 0.0005236200000000, 0.0000374000000000 ] - [ -0.0004198900000000, 0.0000741300000000, -0.0009559900000000 ] - [ 0.0009164400000000, -0.0002273100000000, -0.0005282900000000 ] - [ 0.0008265900000000, 0.0007565600000000, -0.0002474400000000 ] - [ 0.0002018600000000, 0.0006044100000000, -0.0001905200000000 ] - [ -0.0004997400000000, 0.0001281700000000, 0.0007667800000000 ] - [ 0.0009314300000000, -0.0002342500000000, 0.0003638500000000 ] - [ -0.0016018000000000, -0.0028155400000000, -0.0001231500000000 ] - [ -0.0009434700000000, -0.0029729600000000, -0.0000757100000000 ] - [ -0.0000626800000000, 0.0011466400000000, -0.0000655800000000 ] - [ -0.0003822000000000, 0.0013259800000000, -0.0000430100000000 ] - [ -0.0005264800000000, -0.0006740900000000, 0.0000191000000000 ] - [ -0.0003264000000000, -0.0006822200000000, -0.0000231300000000 ] - [ -0.0002029900000000, 0.0008775900000000, -0.0001410100000000 ] - [ -0.0003207700000000, 0.0009359800000000, -0.0001459000000000 ] - [ -0.0003638000000000, 0.0016032000000000, -0.0001125300000000 ] - [ -0.0004266500000000, 0.0004889200000000, -0.0001130500000000 ] - [ -0.0003106900000000, -0.0056730100000000, -0.0001863100000000 ] - [ -0.0004129400000000, -0.0004387200000000, -0.0000784400000000 ] - [ -0.0004279400000000, 0.0005337100000000, -0.0000168900000000 ] - [ -0.0003992100000000, 0.0003632200000000, -0.0000708900000000 ] - [ -0.0004201500000000, -0.0003135000000000, -0.0000738000000000 ] - [ -0.0003174100000000, -0.0005585400000000, -0.0001099400000000 ] - [ -0.0057271200000000, 0.0338330300000000, 0.0022691600000000 ] - [ 0.0000902200000000, 0.0001998500000000, 0.0001134500000000 ] - [ 0.0000844700000000, -0.0011693200000000, 0.0000874900000000 ] - [ 0.0000662200000000, -0.0009023900000000, 0.0000997500000000 ] - [ 0.0000146800000000, 0.0003429700000000, 0.0000557600000000 ] - [ 0.0000735600000000, 0.0000320000000000, 0.0001091300000000 ] - [ 0.0000738300000000, -0.0009557100000000, 0.0001090700000000 ] - [ 0.0000678400000000, -0.0008354500000000, 0.0001101300000000 ] - [ -0.0000264600000000, 0.0013479100000000, 0.0001854100000000 ] - [ -0.0000418500000000, 0.0004727300000000, 0.0001202500000000 ] - [ -0.0000524900000000, -0.0010110900000000, 0.0001264800000000 ] - [ -0.0000950800000000, -0.0009076200000000, 0.0001272200000000 ] - [ 0.0000296300000000, 0.0013482300000000, 0.0000045500000000 ] - [ -0.0001075700000000, 0.0004724500000000, 0.0000938200000000 ] - [ -0.0000465600000000, -0.0010105600000000, 0.0000870900000000 ] - [ -0.0000901800000000, -0.0009076500000000, 0.0000859000000000 ] - [ 0.0000005900000000, -0.0002256900000000, -0.0000554000000000 ] - [ -0.0000926900000000, 0.0000077000000000, 0.0000691700000000 ] - [ -0.0007701500000000, -0.0006290500000000, 0.0039875600000000 ] - [ 0.0000441600000000, 0.0008636800000000, 0.0002092900000000 ] - [ 0.0000336300000000, -0.0002248700000000, 0.0002602100000000 ] - [ -0.0000859000000000, 0.0000080400000000, 0.0001472400000000 ] - [ -0.0007934200000000, -0.0006276100000000, -0.0038093100000000 ] - [ 0.0000458000000000, 0.0008637000000000, 0.0000020800000000 ] - [ 0.0002164500000000, -0.0002030000000000, 0.0001193100000000 ] - [ -0.0001246600000000, -0.0002017200000000, 0.0001355600000000 ] - [ -0.0029704100000000, -0.0001691000000000, 0.0001339900000000 ] - [ 0.0031268400000000, -0.0001682400000000, 0.0001216400000000 ] - [ 0.0000982200000000, -0.0000122300000000, 0.0001162300000000 ] - [ -0.0000149700000000, -0.0000122400000000, 0.0001143100000000 ] - [ -0.0001167300000000, 0.0008888500000000, 0.0000944600000000 ] - [ 0.0002033100000000, 0.0008891700000000, 0.0000930700000000 ] - [ -0.0012994300000000, -0.0004677500000000, -0.0004135300000000 ] - [ -0.0012176400000000, -0.0003324200000000, -0.0000405400000000 ] - [ -0.0015198200000000, -0.0001685300000000, 0.0003007200000000 ] - [ -0.0015462200000000, 0.0003609700000000, 0.0001179200000000 ] - [ -0.0021165900000000, -0.0071253000000000, 0.0005504200000000 ] - [ -0.0011069800000000, -0.0004385200000000, 0.0002995800000000 ] - [ -0.0005031000000000, -0.0066704400000000, -0.0004354900000000 ] - [ -0.0015932300000000, 0.0000756200000000, -0.0001181800000000 ] - [ 0.0033986300000000, -0.0026174100000000, -0.0080392900000000 ] - [ 0.0011548100000000, 0.0005519600000000, -0.0002198200000000 ] - [ 0.0013100100000000, -0.0012297900000000, 0.0008229000000000 ] - [ 0.0017415600000000, -0.0007842400000000, 0.0001592800000000 ] - [ 0.0030211800000000, -0.0004975700000000, 0.0048585800000000 ] - [ 0.0010242300000000, 0.0006341100000000, 0.0003450200000000 ] - [ 0.0007929800000000, -0.0014111900000000, -0.0003794100000000 ] - [ 0.0017579500000000, -0.0008001500000000, -0.0001665500000000 ] - [ 0.0006608000000000, -0.0007433500000000, -0.0018017800000000 ] - [ 0.0019728600000000, -0.0006072800000000, -0.0004165900000000 ] - [ 0.0019476100000000, -0.0006841900000000, 0.0009821700000000 ] - [ 0.0011209800000000, -0.0001800500000000, 0.0003167400000000 ] - [ -0.0004138100000000, -0.0006036900000000, 0.0009466800000000 ] - [ 0.0021837700000000, -0.0008519300000000, 0.0004766800000000 ] - [ 0.0022206600000000, -0.0005824500000000, -0.0005012800000000 ] - [ 0.0011066200000000, -0.0001422100000000, -0.0002295000000000 ] - [ -0.0010464700000000, 0.0006028500000000, -0.0003582900000000 ] - [ -0.0016462700000000, 0.0007583800000000, -0.0001526300000000 ] - [ -0.0017644400000000, -0.0007878000000000, 0.0001656600000000 ] - [ -0.0012164600000000, -0.0009405100000000, 0.0001947200000000 ] - [ 0.0066279900000000, -0.0025217100000000, 0.0008041700000000 ] - [ -0.0052363600000000, 0.0002724000000000, 0.0006614700000000 ] - [ -0.0023051800000000, -0.0011130400000000, -0.0002480300000000 ] - [ -0.0007336700000000, -0.0013555000000000, -0.0003922500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014372300000000, 0.0011594100000000, -0.0008355800000000 ] - [ -0.0001769300000000, 0.0021896200000000, -0.0003632800000000 ] - [ 0.0001417500000000, 0.0026149600000000, -0.0001180100000000 ] - [ -0.0000120000000000, 0.0027457400000000, -0.0001832200000000 ] - [ -0.0012979900000000, 0.0038566900000000, 0.0006462400000000 ] - [ 0.0005578400000000, 0.0027061800000000, 0.0002693900000000 ] - [ 0.0000810600000000, 0.0023032900000000, 0.0000454200000000 ] - [ 0.0002232500000000, 0.0021986800000000, 0.0000901800000000 ] - [ -0.0006323900000000, -0.0030971900000000, 0.0009650500000000 ] - [ 0.0002296500000000, -0.0024715500000000, 0.0004660300000000 ] - [ -0.0000092200000000, -0.0023547400000000, 0.0003153300000000 ] - [ -0.0000880800000000, -0.0023800500000000, 0.0001567500000000 ] - [ 0.0000363400000000, -0.0023719100000000, -0.0007982100000000 ] - [ -0.0002969600000000, -0.0024486200000000, -0.0005842000000000 ] - [ -0.0001968900000000, -0.0026201600000000, -0.0004320700000000 ] - [ -0.0001459600000000, -0.0025560400000000, -0.0002780800000000 ] - [ -0.0001046000000000, 0.0023669200000000, 0.0030187700000000 ] - [ -0.0000761600000000, 0.0024812500000000, 0.0002605700000000 ] - [ -0.0001726000000000, 0.0023916600000000, 0.0001530700000000 ] - [ -0.0000991800000000, 0.0024675400000000, 0.0001012500000000 ] - [ -0.0004614900000000, 0.0033477900000000, -0.0020636000000000 ] - [ -0.0001350600000000, 0.0025066400000000, -0.0003930900000000 ] - [ -0.0001272300000000, 0.0024371700000000, -0.0002599200000000 ] - [ -0.0001110000000000, 0.0024532200000000, -0.0002031300000000 ] - [ -0.0004199300000000, -0.0040388300000000, -0.0010287200000000 ] - [ 0.0002974200000000, -0.0025570100000000, -0.0001251100000000 ] - [ 0.0001372300000000, -0.0020036200000000, -0.0002772800000000 ] - [ 0.0002037200000000, -0.0023219700000000, -0.0001221500000000 ] - [ 0.0006069200000000, -0.0000861100000000, 0.0003462500000000 ] - [ -0.0000773100000000, -0.0023517700000000, 0.0000411000000000 ] - [ 0.0000751400000000, -0.0028397600000000, 0.0002531300000000 ] - [ 0.0000295500000000, -0.0025822400000000, 0.0000439100000000 ] - [ -0.0003105200000000, 0.0000292100000000, 0.0074366900000000 ] - [ 0.0001969100000000, -0.0000671700000000, -0.0000300700000000 ] - [ 0.0003524100000000, 0.0001985800000000, -0.0000504100000000 ] - [ 0.0003036400000000, 0.0001990600000000, -0.0000630900000000 ] - [ 0.0015341100000000, -0.0000427000000000, 0.0092121600000000 ] - [ 0.0004890700000000, 0.0003664800000000, -0.0001296900000000 ] - [ 0.0003196200000000, 0.0001301700000000, -0.0001313700000000 ] - [ 0.0003567500000000, 0.0001210100000000, -0.0001211700000000 ] - [ 0.0001243700000000, -0.0004628200000000, -0.0000466400000000 ] - [ 0.0004408500000000, -0.0004595400000000, 0.0000110600000000 ] - [ -0.0002301500000000, 0.0011337600000000, -0.0002785100000000 ] - [ 0.0008950400000000, 0.0005113400000000, -0.0001040900000000 ] - [ 0.0006483900000000, 0.0002019500000000, -0.0002002600000000 ] - [ 0.0002110700000000, 0.0001990400000000, -0.0002158800000000 ] - [ 0.0009005700000000, -0.0014763400000000, -0.0004087500000000 ] - [ -0.0002265200000000, -0.0008097700000000, -0.0001720400000000 ] - [ -0.0001941800000000, 0.0002164800000000, 0.0025683500000000 ] - [ -0.0002450900000000, 0.0002538900000000, 0.0023431100000000 ] - [ -0.0003438800000000, 0.0001567800000000, -0.0000092600000000 ] - [ -0.0003542200000000, 0.0001234300000000, 0.0000104400000000 ] - [ -0.0003876300000000, 0.0001718200000000, -0.0011032100000000 ] - [ -0.0003341800000000, 0.0001508900000000, -0.0013723200000000 ] - [ -0.0003219200000000, 0.0001738700000000, -0.0001847100000000 ] - [ -0.0003137600000000, 0.0001652500000000, -0.0002005900000000 ] - [ -0.0005382200000000, -0.0004108000000000, 0.0004671500000000 ] - [ -0.0003250700000000, -0.0001564000000000, 0.0000601700000000 ] - [ -0.0003185000000000, -0.0003858400000000, 0.0019838400000000 ] - [ -0.0003219500000000, -0.0001649900000000, 0.0001034400000000 ] - [ -0.0002052300000000, -0.0001629800000000, -0.0005445000000000 ] - [ -0.0003391300000000, -0.0001767500000000, -0.0002364600000000 ] - [ -0.0003373000000000, -0.0001638900000000, -0.0013781200000000 ] - [ -0.0003330500000000, -0.0001768600000000, -0.0003011400000000 ] - [ 0.0005108200000000, -0.0028157500000000, -0.0398284100000000 ] - [ 0.0000488300000000, -0.0004316200000000, -0.0001555300000000 ] - [ 0.0000571200000000, -0.0004057000000000, 0.0000296200000000 ] - [ 0.0000582400000000, -0.0004187400000000, 0.0000511800000000 ] - [ 0.0000494100000000, -0.0003732500000000, 0.0021987700000000 ] - [ 0.0000554100000000, -0.0004286700000000, 0.0003810600000000 ] - [ 0.0000569500000000, -0.0004291700000000, 0.0001843500000000 ] - [ 0.0000598700000000, -0.0004295800000000, 0.0001637400000000 ] - [ 0.0036757900000000, -0.0003145700000000, 0.0028265000000000 ] - [ -0.0015275500000000, -0.0004108900000000, 0.0006274900000000 ] - [ -0.0000510400000000, -0.0004063100000000, 0.0001061800000000 ] - [ -0.0000646900000000, -0.0004050400000000, 0.0001065700000000 ] - [ -0.0037729200000000, -0.0005132300000000, 0.0028189000000000 ] - [ 0.0013853900000000, -0.0004418000000000, 0.0006268400000000 ] - [ -0.0000643400000000, -0.0004458400000000, 0.0001071000000000 ] - [ -0.0000506400000000, -0.0004465900000000, 0.0001075600000000 ] - [ -0.0000796000000000, 0.0005811200000000, 0.0001153700000000 ] - [ -0.0000484600000000, 0.0004657700000000, 0.0001085800000000 ] - [ -0.0007895500000000, -0.0034928300000000, 0.0030235500000000 ] - [ 0.0000282900000000, 0.0003211400000000, 0.0001064300000000 ] - [ -0.0000287600000000, 0.0002653900000000, 0.0001156000000000 ] - [ -0.0000654500000000, 0.0003887100000000, 0.0001081500000000 ] - [ 0.0006755900000000, 0.0042674300000000, 0.0030140300000000 ] - [ -0.0001489300000000, 0.0005285000000000, 0.0001077500000000 ] - [ 0.0000287600000000, 0.0004542300000000, -0.0000426400000000 ] - [ 0.0000671500000000, 0.0004382500000000, -0.0000430800000000 ] - [ 0.0000887400000000, 0.0004448600000000, -0.0012002900000000 ] - [ 0.0000173100000000, 0.0004601500000000, -0.0011997000000000 ] - [ 0.0000619200000000, 0.0004336800000000, 0.0002490600000000 ] - [ 0.0000632900000000, 0.0004357600000000, 0.0002495100000000 ] - [ 0.0000510100000000, 0.0004129000000000, 0.0006700800000000 ] - [ 0.0000576800000000, 0.0004127100000000, 0.0006700100000000 ] - [ -0.0019672100000000, -0.0000757000000000, 0.0017888600000000 ] - [ -0.0014153300000000, 0.0001119800000000, 0.0004804900000000 ] - [ -0.0014036400000000, 0.0000964900000000, 0.0006076600000000 ] - [ -0.0014100400000000, 0.0001057000000000, 0.0002852200000000 ] - [ -0.0005826000000000, 0.0000676500000000, -0.0030336100000000 ] - [ -0.0014871600000000, 0.0001505100000000, -0.0004913800000000 ] - [ -0.0014858100000000, 0.0002724300000000, -0.0003823500000000 ] - [ -0.0014681900000000, 0.0001374100000000, -0.0002096000000000 ] - [ -0.0020617800000000, 0.0106541100000000, 0.0045684300000000 ] - [ 0.0016092600000000, 0.0001841500000000, -0.0002958800000000 ] - [ 0.0013219600000000, -0.0003086000000000, -0.0002284400000000 ] - [ 0.0015148200000000, -0.0001606900000000, -0.0001513400000000 ] - [ 0.0042168700000000, -0.0080670200000000, 0.0047918400000000 ] - [ 0.0012356500000000, -0.0003999900000000, 0.0004318100000000 ] - [ 0.0015417100000000, 0.0000625500000000, 0.0002642600000000 ] - [ 0.0013713700000000, -0.0000765300000000, 0.0002045900000000 ] - [ 0.0022716900000000, 0.0007385800000000, -0.0002148000000000 ] - [ 0.0008419900000000, 0.0005142100000000, -0.0006009900000000 ] - [ 0.0013699200000000, -0.0009762500000000, -0.0002737400000000 ] - [ 0.0012784100000000, -0.0005132000000000, -0.0001497400000000 ] - [ 0.0002160000000000, -0.0003900000000000, 0.0009153900000000 ] - [ 0.0021432800000000, -0.0003268200000000, 0.0008214300000000 ] - [ 0.0015422600000000, 0.0012246900000000, 0.0002796300000000 ] - [ 0.0016038100000000, 0.0007412700000000, 0.0001848500000000 ] - [ -0.0010573700000000, -0.0000312100000000, 0.0017038400000000 ] - [ -0.0014988700000000, -0.0000427800000000, 0.0008997400000000 ] - [ -0.0014680900000000, -0.0001090400000000, 0.0002906800000000 ] - [ -0.0015215200000000, -0.0000844400000000, 0.0003518200000000 ] - [ -0.0016222400000000, -0.0008995500000000, -0.0033056300000000 ] - [ -0.0014816100000000, -0.0005534100000000, -0.0014892900000000 ] - [ -0.0013882100000000, -0.0001377600000000, -0.0002064400000000 ] - [ -0.0013733900000000, -0.0001410900000000, -0.0002625500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0011914700000000, 0.0037427100000000, 0.0007468400000000 ] - [ 0.0004019400000000, 0.0027224500000000, 0.0002757700000000 ] - [ 0.0000783300000000, 0.0023003800000000, 0.0000442400000000 ] - [ 0.0002286700000000, 0.0021784200000000, 0.0000880800000000 ] - [ 0.0015408100000000, 0.0010470200000000, -0.0007376000000000 ] - [ -0.0003384900000000, 0.0022192700000000, -0.0003698500000000 ] - [ 0.0001385800000000, 0.0026143800000000, -0.0001305000000000 ] - [ 0.0000098000000000, 0.0027191300000000, -0.0001940100000000 ] - [ 0.0003886900000000, -0.0018059700000000, -0.0010651800000000 ] - [ -0.0004576300000000, -0.0024496300000000, -0.0005812300000000 ] - [ -0.0002198700000000, -0.0025587400000000, -0.0003819200000000 ] - [ -0.0001390900000000, -0.0025473400000000, -0.0002706300000000 ] - [ -0.0002715800000000, -0.0025442200000000, 0.0007039100000000 ] - [ 0.0000582700000000, -0.0024659400000000, 0.0004847100000000 ] - [ -0.0000370800000000, -0.0023000200000000, 0.0003188400000000 ] - [ -0.0000836200000000, -0.0023623000000000, 0.0001828900000000 ] - [ -0.0001179200000000, 0.0025440900000000, -0.0031233500000000 ] - [ -0.0001467800000000, 0.0024441400000000, -0.0003620600000000 ] - [ -0.0000844900000000, 0.0025106700000000, -0.0002616200000000 ] - [ -0.0001092500000000, 0.0024576900000000, -0.0001960000000000 ] - [ 0.0002336900000000, 0.0015760100000000, 0.0019663600000000 ] - [ -0.0000894800000000, 0.0024174300000000, 0.0002823600000000 ] - [ -0.0001065000000000, 0.0024811300000000, 0.0001546500000000 ] - [ -0.0001224200000000, 0.0024684500000000, 0.0000923900000000 ] - [ 0.0006464500000000, -0.0008845500000000, 0.0009374900000000 ] - [ -0.0000765400000000, -0.0023572800000000, 0.0000522800000000 ] - [ 0.0001148100000000, -0.0028948700000000, 0.0001924900000000 ] - [ 0.0000224900000000, -0.0025927800000000, 0.0000377700000000 ] - [ -0.0003844400000000, -0.0048409100000000, -0.0004367000000000 ] - [ 0.0003163400000000, -0.0025593400000000, -0.0001333800000000 ] - [ 0.0001499900000000, -0.0020851000000000, -0.0003615900000000 ] - [ 0.0002134100000000, -0.0023229100000000, -0.0001306300000000 ] - [ 0.0008664500000000, 0.0004326700000000, -0.0070520700000000 ] - [ 0.0004706700000000, 0.0003679800000000, -0.0001515100000000 ] - [ 0.0003173400000000, 0.0000982300000000, -0.0001335600000000 ] - [ 0.0003626200000000, 0.0001092500000000, -0.0001221000000000 ] - [ -0.0009985000000000, 0.0005137900000000, -0.0100547400000000 ] - [ 0.0001813700000000, -0.0000740200000000, -0.0000574200000000 ] - [ 0.0003466400000000, 0.0001822600000000, -0.0000570100000000 ] - [ 0.0003120600000000, 0.0001734900000000, -0.0000641500000000 ] - [ 0.0005435500000000, 0.0001636600000000, -0.0001354000000000 ] - [ 0.0002313000000000, 0.0001715200000000, -0.0001944500000000 ] - [ 0.0008899600000000, -0.0014542900000000, 0.0000961200000000 ] - [ -0.0002236300000000, -0.0008059400000000, -0.0000771100000000 ] - [ 0.0000137200000000, -0.0005207600000000, 0.0000130900000000 ] - [ 0.0004568300000000, -0.0005099000000000, 0.0000307900000000 ] - [ -0.0002338500000000, 0.0011815600000000, 0.0002191800000000 ] - [ 0.0008921700000000, 0.0004974100000000, -0.0000177500000000 ] - [ -0.0004761500000000, 0.0001090000000000, -0.0027580700000000 ] - [ -0.0004140800000000, 0.0000615300000000, -0.0025299400000000 ] - [ -0.0003192100000000, 0.0001710400000000, -0.0001788300000000 ] - [ -0.0003166500000000, 0.0001675700000000, -0.0001964900000000 ] - [ -0.0002789700000000, 0.0001396000000000, 0.0009176400000000 ] - [ -0.0003365900000000, 0.0001512100000000, 0.0011872000000000 ] - [ -0.0003406900000000, 0.0001496700000000, -0.0000025000000000 ] - [ -0.0003519900000000, 0.0001501200000000, 0.0000148100000000 ] - [ -0.0001259700000000, 0.0000832200000000, -0.0006575500000000 ] - [ -0.0003426900000000, -0.0001464100000000, -0.0002465700000000 ] - [ -0.0003525400000000, 0.0000748300000000, -0.0021726400000000 ] - [ -0.0003400900000000, -0.0001621000000000, -0.0002915200000000 ] - [ -0.0004596100000000, -0.0001515600000000, 0.0003575300000000 ] - [ -0.0003257400000000, -0.0001406000000000, 0.0000507000000000 ] - [ -0.0003279700000000, -0.0001525200000000, 0.0011921800000000 ] - [ -0.0003310100000000, -0.0001445600000000, 0.0001145000000000 ] - [ -0.0001574100000000, 0.0016403100000000, 0.0401297700000000 ] - [ 0.0000644300000000, -0.0004199600000000, 0.0003709400000000 ] - [ 0.0000596600000000, -0.0004456000000000, 0.0001866300000000 ] - [ 0.0000563100000000, -0.0004327600000000, 0.0001641900000000 ] - [ 0.0000646000000000, -0.0004775100000000, -0.0019860000000000 ] - [ 0.0000609700000000, -0.0004241600000000, -0.0001663200000000 ] - [ 0.0000580200000000, -0.0004227600000000, 0.0000291100000000 ] - [ 0.0000554200000000, -0.0004223200000000, 0.0000511100000000 ] - [ -0.0037572100000000, -0.0005378700000000, -0.0026040000000000 ] - [ 0.0014024000000000, -0.0004419700000000, -0.0004111100000000 ] - [ -0.0000666300000000, -0.0004460900000000, 0.0001066300000000 ] - [ -0.0000513400000000, -0.0004485700000000, 0.0001087700000000 ] - [ 0.0036950900000000, -0.0003414600000000, -0.0026118000000000 ] - [ -0.0015115900000000, -0.0004108700000000, -0.0004126600000000 ] - [ -0.0000518000000000, -0.0004074000000000, 0.0001102800000000 ] - [ -0.0000660500000000, -0.0004060300000000, 0.0001081100000000 ] - [ -0.0000371400000000, 0.0002750900000000, 0.0000994300000000 ] - [ -0.0000675200000000, 0.0003873900000000, 0.0001070000000000 ] - [ 0.0006675600000000, 0.0043070500000000, -0.0027993700000000 ] - [ -0.0001444900000000, 0.0005313000000000, 0.0001078100000000 ] - [ -0.0000873500000000, 0.0005896100000000, 0.0000999600000000 ] - [ -0.0000517700000000, 0.0004639900000000, 0.0001071600000000 ] - [ -0.0007977100000000, -0.0034576200000000, -0.0028084500000000 ] - [ 0.0000316000000000, 0.0003237700000000, 0.0001091900000000 ] - [ 0.0000861600000000, 0.0003981000000000, 0.0002587700000000 ] - [ 0.0000479200000000, 0.0004161500000000, 0.0002573500000000 ] - [ 0.0000427800000000, 0.0004164100000000, 0.0014155400000000 ] - [ 0.0000774200000000, 0.0004067500000000, 0.0014144000000000 ] - [ 0.0000532800000000, 0.0004188500000000, -0.0000350000000000 ] - [ 0.0000524700000000, 0.0004167000000000, -0.0000334700000000 ] - [ 0.0000627200000000, 0.0004398700000000, -0.0004552500000000 ] - [ 0.0000589800000000, 0.0004380900000000, -0.0004542300000000 ] - [ -0.0009133800000000, 0.0003186400000000, -0.0017222900000000 ] - [ -0.0014674500000000, 0.0001301400000000, -0.0004176000000000 ] - [ -0.0014690900000000, 0.0001396000000000, -0.0005456200000000 ] - [ -0.0014708600000000, 0.0001401900000000, -0.0002230700000000 ] - [ -0.0022887300000000, 0.0001579900000000, 0.0031131900000000 ] - [ -0.0013929700000000, 0.0000857500000000, 0.0005606300000000 ] - [ -0.0014047200000000, 0.0000040300000000, 0.0004524900000000 ] - [ -0.0014124800000000, 0.0001082400000000, 0.0002782900000000 ] - [ 0.0049047700000000, -0.0108168000000000, -0.0044295500000000 ] - [ 0.0012739400000000, -0.0004272600000000, 0.0003573700000000 ] - [ 0.0015572000000000, 0.0000586400000000, 0.0002871300000000 ] - [ 0.0013695900000000, -0.0000831800000000, 0.0002136400000000 ] - [ -0.0013551200000000, 0.0078732700000000, -0.0047882100000000 ] - [ 0.0016410900000000, 0.0001579600000000, -0.0003637700000000 ] - [ 0.0013438400000000, -0.0003041500000000, -0.0001904600000000 ] - [ 0.0015048800000000, -0.0001625400000000, -0.0001369100000000 ] - [ 0.0006101100000000, -0.0004966900000000, 0.0002717400000000 ] - [ 0.0020384300000000, -0.0002712900000000, 0.0006653400000000 ] - [ 0.0015069400000000, 0.0012169600000000, 0.0003312900000000 ] - [ 0.0016027300000000, 0.0007491100000000, 0.0002163400000000 ] - [ 0.0026772400000000, 0.0006439400000000, -0.0008479200000000 ] - [ 0.0007302300000000, 0.0005781300000000, -0.0007567400000000 ] - [ 0.0013375600000000, -0.0009849000000000, -0.0002080100000000 ] - [ 0.0012770200000000, -0.0004999200000000, -0.0001145800000000 ] - [ -0.0018173700000000, -0.0002130600000000, -0.0016418600000000 ] - [ -0.0013750500000000, -0.0001941400000000, -0.0008322400000000 ] - [ -0.0014117200000000, -0.0001376900000000, -0.0002295100000000 ] - [ -0.0013580400000000, -0.0001551700000000, -0.0002859200000000 ] - [ -0.0012402200000000, 0.0006237700000000, 0.0033878300000000 ] - [ -0.0014122400000000, 0.0002799500000000, 0.0015617900000000 ] - [ -0.0014823700000000, -0.0001042000000000, 0.0002762600000000 ] - [ -0.0015079400000000, -0.0001002000000000, 0.0003293000000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0032979200000000, 0.0010852000000000, -0.0080642400000000 ] - [ -0.0035801100000000, 0.0037658100000000, 0.0059895800000000 ] - [ 0.0000789800000000, 0.0026233500000000, -0.0001853400000000 ] - [ 0.0000612800000000, 0.0023869300000000, 0.0000185600000000 ] - [ -0.0022014000000000, 0.0025914800000000, 0.0073688800000000 ] - [ -0.0031660800000000, 0.0044878800000000, -0.0087444000000000 ] - [ 0.0000747400000000, 0.0025120000000000, 0.0000064200000000 ] - [ 0.0000916300000000, 0.0023026000000000, -0.0000234500000000 ] - [ 0.0023904400000000, -0.0026021900000000, -0.0008731400000000 ] - [ -0.0022458000000000, -0.0018757600000000, -0.0004011800000000 ] - [ 0.0002131700000000, -0.0025202600000000, -0.0000065500000000 ] - [ -0.0004064800000000, -0.0024207100000000, -0.0000766400000000 ] - [ 0.0948931700000000, -0.0256929900000000, 0.0346322700000000 ] - [ -0.0087394000000000, -0.0012213600000000, 0.0002527900000000 ] - [ 0.0003755000000000, -0.0025117200000000, -0.0000730700000000 ] - [ -0.0005384100000000, -0.0023621400000000, -0.0000519000000000 ] - [ 0.0040346000000000, 0.0041836500000000, 0.0015165000000000 ] - [ -0.0025508400000000, 0.0019237500000000, -0.0002722700000000 ] - [ 0.0000229900000000, 0.0025618400000000, -0.0001299100000000 ] - [ -0.0003103400000000, 0.0023490200000000, -0.0000507200000000 ] - [ 0.0674642800000000, 0.0446082800000000, -0.0240286100000000 ] - [ -0.0096439700000000, 0.0020094900000000, -0.0003535100000000 ] - [ -0.0000199200000000, 0.0027710400000000, 0.0000274900000000 ] - [ -0.0003152700000000, 0.0023528300000000, -0.0000177200000000 ] - [ 0.0314146200000000, 0.0009992000000000, -0.0100350700000000 ] - [ -0.0039343700000000, -0.0032430500000000, 0.0000249500000000 ] - [ 0.0005180500000000, -0.0022990200000000, -0.0001630900000000 ] - [ -0.0002203300000000, -0.0025010200000000, -0.0000474100000000 ] - [ 0.0085725400000000, -0.0009499200000000, -0.0017260000000000 ] - [ -0.0036469900000000, -0.0033775400000000, 0.0000904100000000 ] - [ 0.0005277000000000, -0.0023785000000000, 0.0000207700000000 ] - [ -0.0002812500000000, -0.0025775500000000, -0.0000201300000000 ] - [ 0.0025230400000000, 0.0012880500000000, -0.0008387700000000 ] - [ -0.0015709500000000, 0.0010508500000000, 0.0000515700000000 ] - [ 0.0005216900000000, 0.0007074300000000, -0.0004679000000000 ] - [ 0.0000496100000000, -0.0000334100000000, -0.0000911600000000 ] - [ 0.0040270600000000, -0.0053624900000000, 0.0059777700000000 ] - [ -0.0013966900000000, 0.0013059000000000, -0.0005939500000000 ] - [ 0.0005773700000000, 0.0007053000000000, 0.0002689600000000 ] - [ -0.0000053400000000, -0.0001575000000000, -0.0000973200000000 ] - [ 0.0008723800000000, -0.0013255900000000, 0.0026848000000000 ] - [ -0.0013940400000000, 0.0006826300000000, -0.0011611000000000 ] - [ 0.0006175400000000, 0.0004506600000000, 0.0000522200000000 ] - [ 0.0001076300000000, -0.0005493100000000, -0.0002244500000000 ] - [ 0.0007623600000000, -0.0062477200000000, -0.0058585000000000 ] - [ -0.0014254300000000, 0.0005667600000000, 0.0010728300000000 ] - [ 0.0007098900000000, 0.0003465700000000, -0.0002283800000000 ] - [ -0.0000152000000000, -0.0006365100000000, 0.0000262100000000 ] - [ -0.0004059100000000, -0.0002725000000000, 0.0006140600000000 ] - [ 0.0002353600000000, 0.0012806400000000, -0.0007566100000000 ] - [ -0.0004018300000000, 0.0003746900000000, -0.0000823100000000 ] - [ -0.0003399500000000, -0.0004535900000000, -0.0001715700000000 ] - [ -0.0051948600000000, -0.0043178600000000, -0.0012215000000000 ] - [ -0.0029964600000000, 0.0087790500000000, 0.0020261600000000 ] - [ -0.0005869300000000, 0.0010113800000000, -0.0001093000000000 ] - [ 0.0000365000000000, -0.0008727200000000, -0.0000113800000000 ] - [ 0.0008079000000000, -0.0009928100000000, -0.0002262800000000 ] - [ -0.0015617800000000, -0.0002228200000000, -0.0001627100000000 ] - [ -0.0000372800000000, -0.0003923500000000, 0.0000597800000000 ] - [ -0.0006155300000000, 0.0000511800000000, -0.0000791200000000 ] - [ 0.0336354000000000, -0.0369169600000000, -0.0035643700000000 ] - [ -0.0032574300000000, -0.0001623000000000, 0.0000160500000000 ] - [ 0.0001842400000000, -0.0006757100000000, -0.0002371500000000 ] - [ -0.0008771200000000, 0.0001503300000000, -0.0001001500000000 ] - [ -0.0005685600000000, -0.0005673800000000, -0.0004212100000000 ] - [ 0.0007371500000000, -0.0006496000000000, 0.0001302500000000 ] - [ -0.0003161500000000, -0.0003493200000000, 0.0001402200000000 ] - [ 0.0003669300000000, -0.0003235700000000, 0.0001406100000000 ] - [ -0.0033202600000000, 0.0002500200000000, 0.0009609900000000 ] - [ 0.0018018300000000, -0.0007582100000000, 0.0000632000000000 ] - [ -0.0003292300000000, -0.0013623400000000, 0.0000668000000000 ] - [ 0.0005828900000000, -0.0002733600000000, 0.0000764800000000 ] - [ -0.0006079900000000, -0.0012039600000000, -0.0007240700000000 ] - [ 0.0004514500000000, 0.0001016600000000, 0.0007057300000000 ] - [ -0.0004357900000000, 0.0000792900000000, 0.0001773900000000 ] - [ 0.0001846400000000, -0.0007452900000000, 0.0002674000000000 ] - [ -0.0009340400000000, -0.0022889800000000, 0.0013377700000000 ] - [ 0.0011938200000000, 0.0003163400000000, -0.0006031800000000 ] - [ -0.0004736700000000, 0.0003545400000000, 0.0000039400000000 ] - [ 0.0002054100000000, -0.0007572000000000, -0.0000541500000000 ] - [ -0.0016704900000000, -0.0015522700000000, 0.0035926600000000 ] - [ 0.0009667300000000, 0.0007160900000000, -0.0000628000000000 ] - [ -0.0003355500000000, 0.0005565100000000, 0.0002262700000000 ] - [ 0.0002783800000000, 0.0001243900000000, 0.0000334000000000 ] - [ -0.0019314900000000, -0.0011636900000000, -0.0026794500000000 ] - [ 0.0013528100000000, 0.0008410600000000, 0.0003099700000000 ] - [ -0.0003595700000000, 0.0010760700000000, 0.0000053500000000 ] - [ 0.0002720100000000, 0.0001119800000000, 0.0001751800000000 ] - [ 0.0001440100000000, 0.0002221200000000, 0.0000482200000000 ] - [ 0.0000464200000000, 0.0008186600000000, 0.0004908300000000 ] - [ 0.0002020200000000, 0.0006487700000000, 0.0000235600000000 ] - [ -0.0000645900000000, 0.0001027600000000, 0.0000765400000000 ] - [ 0.0042959500000000, -0.0033562300000000, 0.0000728000000000 ] - [ 0.0046703400000000, 0.0085654900000000, -0.0000802800000000 ] - [ 0.0002656800000000, 0.0011327100000000, 0.0001763500000000 ] - [ -0.0001814600000000, -0.0004375900000000, 0.0001575700000000 ] - [ -0.2580025300000000, 0.0166192800000000, 0.0055430200000000 ] - [ 0.0063302800000000, 0.0013763100000000, -0.0001063400000000 ] - [ -0.0021465700000000, 0.0002887500000000, 0.0001215600000000 ] - [ -0.0008887700000000, -0.0000673100000000, 0.0000582500000000 ] - [ -0.0020836700000000, 0.0005972400000000, -0.0002021800000000 ] - [ 0.0020896900000000, 0.0007422300000000, 0.0000915800000000 ] - [ -0.0018981400000000, 0.0002900200000000, -0.0000460400000000 ] - [ -0.0010340800000000, 0.0000016000000000, 0.0000005000000000 ] - [ -0.0086397600000000, -0.0008958600000000, 0.0094373100000000 ] - [ 0.0072762500000000, -0.0003732100000000, -0.0003150900000000 ] - [ 0.0012922900000000, -0.0006010000000000, 0.0001077200000000 ] - [ 0.0016904200000000, 0.0000247300000000, 0.0000871700000000 ] - [ -0.0087178900000000, 0.0019141100000000, -0.0255232400000000 ] - [ 0.0072566900000000, -0.0009291300000000, 0.0019563500000000 ] - [ 0.0012825200000000, -0.0005194800000000, -0.0001853100000000 ] - [ 0.0016950800000000, 0.0001358000000000, 0.0000745200000000 ] - [ 0.0000908200000000, -0.0025173300000000, -0.0143229100000000 ] - [ 0.0070930800000000, -0.0019405200000000, 0.0019253700000000 ] - [ 0.0009352200000000, -0.0002913000000000, 0.0000607300000000 ] - [ 0.0018804100000000, 0.0003426600000000, 0.0000936600000000 ] - [ 0.0001619500000000, 0.0072190000000000, 0.0320461300000000 ] - [ 0.0071173700000000, -0.0005056400000000, -0.0031376400000000 ] - [ 0.0009402300000000, -0.0001317700000000, 0.0000887800000000 ] - [ 0.0018830600000000, 0.0004745500000000, -0.0000623600000000 ] - [ 0.0253056700000000, 0.0098065900000000, 0.0053031000000000 ] - [ 0.0254989900000000, -0.0165449800000000, -0.0100553700000000 ] - [ -0.0013495700000000, -0.0007479300000000, 0.0000891100000000 ] - [ -0.0013516100000000, 0.0003208200000000, 0.0000715400000000 ] - [ -0.0033205200000000, 0.0002047300000000, -0.0030014100000000 ] - [ -0.0033225100000000, -0.0006588800000000, 0.0037900200000000 ] - [ -0.0013871800000000, -0.0003352300000000, -0.0000885400000000 ] - [ -0.0013869200000000, 0.0003317800000000, 0.0000949500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035742200000000, 0.0038668400000000, 0.0080313100000000 ] - [ 0.0037935400000000, 0.0011764500000000, -0.0060754900000000 ] - [ 0.0001406800000000, 0.0023045400000000, 0.0000901200000000 ] - [ 0.0001647200000000, 0.0025340100000000, -0.0001188900000000 ] - [ 0.0023872800000000, 0.0023426300000000, -0.0074308600000000 ] - [ 0.0033902300000000, 0.0004305600000000, 0.0086667300000000 ] - [ 0.0001678300000000, 0.0024040900000000, -0.0001151400000000 ] - [ 0.0001539800000000, 0.0026100600000000, -0.0000751900000000 ] - [ -0.0026015800000000, -0.0023084400000000, 0.0007696400000000 ] - [ 0.0020263200000000, -0.0030515000000000, 0.0003174600000000 ] - [ -0.0004513100000000, -0.0024014200000000, -0.0000978300000000 ] - [ 0.0001698100000000, -0.0024927600000000, -0.0000036500000000 ] - [ -0.0903062900000000, 0.0192183400000000, -0.0319004900000000 ] - [ 0.0085392600000000, -0.0036876800000000, -0.0003570600000000 ] - [ -0.0006033900000000, -0.0024072600000000, -0.0000200000000000 ] - [ 0.0003143000000000, -0.0025663400000000, -0.0000571900000000 ] - [ -0.0043004100000000, 0.0007307400000000, -0.0016180900000000 ] - [ 0.0023266300000000, 0.0029931900000000, 0.0002108300000000 ] - [ -0.0002367100000000, 0.0023676200000000, 0.0000339700000000 ] - [ 0.0000753500000000, 0.0025702300000000, -0.0000531200000000 ] - [ -0.0696781800000000, -0.0419756600000000, 0.0256246600000000 ] - [ 0.0094761300000000, 0.0029172800000000, 0.0002312500000000 ] - [ -0.0002270700000000, 0.0021424800000000, -0.0001173900000000 ] - [ 0.0000915200000000, 0.0025656500000000, -0.0000644100000000 ] - [ -0.0313101500000000, -0.0058070900000000, 0.0103761100000000 ] - [ 0.0041532200000000, -0.0016814100000000, -0.0001345100000000 ] - [ -0.0002909500000000, -0.0026231300000000, 0.0000560000000000 ] - [ 0.0004651000000000, -0.0024179200000000, -0.0000524000000000 ] - [ -0.0083141400000000, -0.0039606600000000, 0.0015942300000000 ] - [ 0.0038973300000000, -0.0015319600000000, -0.0001993800000000 ] - [ -0.0003110200000000, -0.0025495000000000, -0.0001097400000000 ] - [ 0.0004962100000000, -0.0023496100000000, -0.0000806100000000 ] - [ -0.0018797200000000, -0.0009784400000000, 0.0006407500000000 ] - [ 0.0022314300000000, -0.0007000500000000, -0.0002393700000000 ] - [ 0.0001464400000000, -0.0003797800000000, 0.0002804300000000 ] - [ 0.0006207600000000, 0.0003535100000000, -0.0000944000000000 ] - [ -0.0033364900000000, 0.0056637900000000, -0.0061597500000000 ] - [ 0.0020690500000000, -0.0009951100000000, 0.0004053400000000 ] - [ 0.0000850700000000, -0.0003657300000000, -0.0004545400000000 ] - [ 0.0006725800000000, 0.0004939100000000, -0.0000892900000000 ] - [ -0.0001796600000000, 0.0009956500000000, -0.0028484600000000 ] - [ 0.0020721300000000, -0.0009960300000000, 0.0009858600000000 ] - [ 0.0000526500000000, -0.0007750600000000, -0.0002381300000000 ] - [ 0.0005544800000000, 0.0002086000000000, 0.0000378500000000 ] - [ -0.0000995600000000, 0.0059179100000000, 0.0056465700000000 ] - [ 0.0020928800000000, -0.0008869100000000, -0.0012697800000000 ] - [ -0.0000412100000000, -0.0006740100000000, 0.0000408700000000 ] - [ 0.0006830400000000, 0.0003075800000000, -0.0002114600000000 ] - [ -0.0002653900000000, 0.0006059200000000, -0.0007926800000000 ] - [ -0.0009057100000000, -0.0009662200000000, 0.0005769400000000 ] - [ -0.0002686000000000, -0.0000547900000000, -0.0001054300000000 ] - [ -0.0003303800000000, 0.0007744200000000, -0.0000141400000000 ] - [ 0.0044981300000000, 0.0046544500000000, 0.0009971200000000 ] - [ 0.0023125200000000, -0.0084522900000000, -0.0022179300000000 ] - [ -0.0000818400000000, -0.0006796600000000, -0.0000765300000000 ] - [ -0.0007095000000000, 0.0011757200000000, -0.0001715100000000 ] - [ -0.0014690200000000, 0.0006398100000000, 0.0000308400000000 ] - [ 0.0008933600000000, -0.0000948200000000, -0.0000212200000000 ] - [ -0.0006302800000000, 0.0000544000000000, -0.0002453600000000 ] - [ -0.0000543000000000, -0.0003818900000000, -0.0001072100000000 ] - [ -0.0337883800000000, 0.0360917700000000, 0.0033528900000000 ] - [ 0.0025828900000000, -0.0001490300000000, -0.0002015300000000 ] - [ -0.0008537400000000, 0.0003496800000000, 0.0000523700000000 ] - [ 0.0002078100000000, -0.0004799000000000, -0.0000886100000000 ] - [ 0.0006842400000000, -0.0002849700000000, 0.0006364400000000 ] - [ -0.0006216200000000, -0.0002052000000000, 0.0000807100000000 ] - [ 0.0004311400000000, -0.0005053600000000, 0.0000737800000000 ] - [ -0.0002498200000000, -0.0005279800000000, 0.0000746900000000 ] - [ 0.0034348300000000, -0.0010783900000000, -0.0007497000000000 ] - [ -0.0016831400000000, -0.0000948300000000, 0.0001546600000000 ] - [ 0.0004456300000000, 0.0005166000000000, 0.0001483700000000 ] - [ -0.0004667300000000, -0.0005773100000000, 0.0001360200000000 ] - [ 0.0004834400000000, 0.0003521900000000, 0.0009355000000000 ] - [ -0.0005667900000000, -0.0009581500000000, -0.0004912100000000 ] - [ 0.0003158300000000, -0.0009276000000000, 0.0000376800000000 ] - [ -0.0003020300000000, -0.0001059000000000, -0.0000564900000000 ] - [ 0.0008155800000000, 0.0014357600000000, -0.0011223400000000 ] - [ -0.0013097200000000, -0.0011661500000000, 0.0008123200000000 ] - [ 0.0003535600000000, -0.0012032800000000, 0.0002090600000000 ] - [ -0.0003207300000000, -0.0000909300000000, 0.0002707200000000 ] - [ 0.0015772400000000, 0.0023882900000000, -0.0033702900000000 ] - [ -0.0010821800000000, 0.0001397700000000, 0.0002752600000000 ] - [ 0.0002182900000000, 0.0002966600000000, -0.0000107400000000 ] - [ -0.0003963000000000, 0.0007259600000000, 0.0001796500000000 ] - [ 0.0018274800000000, 0.0020066600000000, 0.0028905300000000 ] - [ -0.0014674700000000, 0.0000099600000000, -0.0000964800000000 ] - [ 0.0002405100000000, -0.0002216700000000, 0.0002058100000000 ] - [ -0.0003907600000000, 0.0007423200000000, 0.0000399000000000 ] - [ -0.0000231900000000, 0.0006319500000000, 0.0001680500000000 ] - [ 0.0000680400000000, 0.0000322100000000, -0.0002748700000000 ] - [ -0.0000856000000000, 0.0002048000000000, 0.0001882400000000 ] - [ 0.0001805900000000, 0.0007509100000000, 0.0001367300000000 ] - [ -0.0042159200000000, 0.0042516800000000, 0.0001428100000000 ] - [ -0.0044932600000000, -0.0076267200000000, 0.0003037500000000 ] - [ -0.0001471900000000, -0.0002774500000000, 0.0000391900000000 ] - [ 0.0002961700000000, 0.0012892400000000, 0.0000572800000000 ] - [ 0.2516445000000000, -0.0118172500000000, -0.0106089400000000 ] - [ -0.0092351800000000, -0.0011232300000000, 0.0001904200000000 ] - [ -0.0007319700000000, -0.0000192200000000, -0.0000590100000000 ] - [ -0.0019923300000000, 0.0003415700000000, 0.0000113700000000 ] - [ -0.0007959000000000, -0.0003197500000000, 0.0002972200000000 ] - [ -0.0049724500000000, -0.0004764200000000, -0.0000237400000000 ] - [ -0.0009860700000000, -0.0000164900000000, 0.0001200900000000 ] - [ -0.0018533600000000, 0.0002728000000000, 0.0000701300000000 ] - [ 0.0116533600000000, 0.0005920800000000, -0.0093699500000000 ] - [ -0.0043659500000000, 0.0000870900000000, 0.0003735200000000 ] - [ 0.0016001200000000, 0.0003269300000000, -0.0000382200000000 ] - [ 0.0011861400000000, -0.0002876800000000, -0.0000210600000000 ] - [ 0.0115692500000000, -0.0022071800000000, 0.0255623100000000 ] - [ -0.0043864700000000, 0.0006594100000000, -0.0018935700000000 ] - [ 0.0015971100000000, 0.0002443700000000, 0.0002554400000000 ] - [ 0.0011899300000000, -0.0004016500000000, -0.0000056100000000 ] - [ 0.0027262800000000, 0.0027927000000000, 0.0142698000000000 ] - [ -0.0042473900000000, 0.0022465500000000, -0.0018896400000000 ] - [ 0.0019456100000000, 0.0005614400000000, 0.0000080800000000 ] - [ 0.0009993700000000, -0.0000716600000000, -0.0000242600000000 ] - [ 0.0027959600000000, -0.0069758300000000, -0.0318856600000000 ] - [ -0.0042215500000000, 0.0007622200000000, 0.0032315300000000 ] - [ 0.0019468600000000, 0.0004160400000000, -0.0000264100000000 ] - [ 0.0009971100000000, -0.0002076200000000, 0.0001272200000000 ] - [ -0.0283393100000000, -0.0103307800000000, -0.0050928800000000 ] - [ -0.0281464600000000, 0.0161168800000000, 0.0102370900000000 ] - [ -0.0015326000000000, 0.0004763900000000, -0.0000178100000000 ] - [ -0.0015339000000000, -0.0005786400000000, -0.0000058700000000 ] - [ 0.0004422400000000, -0.0004724100000000, 0.0030571800000000 ] - [ 0.0004312900000000, 0.0003909100000000, -0.0037312700000000 ] - [ -0.0014929700000000, 0.0000576200000000, 0.0001582400000000 ] - [ -0.0014953200000000, -0.0006019800000000, -0.0000221700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032244600000000, 0.0055311500000000, -0.0037111100000000 ] - [ 0.0019788800000000, 0.0030745700000000, -0.0014863900000000 ] - [ 0.0006926100000000, 0.0012522700000000, 0.0004136100000000 ] - [ 0.0000001800000000, 0.0016396300000000, 0.0004347400000000 ] - [ -0.0031760100000000, 0.0034302700000000, 0.0061239000000000 ] - [ 0.0004731400000000, 0.0028074600000000, 0.0007296500000000 ] - [ 0.0008175800000000, 0.0015024800000000, -0.0001555700000000 ] - [ 0.0000877000000000, 0.0019253200000000, -0.0000845000000000 ] - [ 0.0015758400000000, -0.0019159100000000, -0.0011617500000000 ] - [ -0.0012326900000000, -0.0007040500000000, 0.0008354700000000 ] - [ -0.0001267200000000, -0.0030901600000000, -0.0001127000000000 ] - [ 0.0002158100000000, -0.0031307600000000, -0.0001618700000000 ] - [ -0.0236594500000000, 0.0255409000000000, -0.0045081500000000 ] - [ -0.0067427400000000, 0.0020546700000000, -0.0007934400000000 ] - [ -0.0000266900000000, -0.0037055300000000, -0.0003113300000000 ] - [ 0.0004011600000000, -0.0036736200000000, -0.0003525000000000 ] - [ -0.0000612500000000, 0.0030682200000000, -0.0013064300000000 ] - [ 0.0002032700000000, 0.0028472700000000, -0.0002191600000000 ] - [ -0.0001473400000000, 0.0014815100000000, 0.0005072300000000 ] - [ -0.0003122300000000, 0.0020809600000000, 0.0001052000000000 ] - [ 0.0434804700000000, 0.0580302300000000, -0.0277495100000000 ] - [ 0.0004518000000000, 0.0020735800000000, 0.0001494900000000 ] - [ -0.0001311900000000, 0.0004227400000000, 0.0000204800000000 ] - [ -0.0006419400000000, 0.0016410000000000, -0.0000994700000000 ] - [ 0.0036383500000000, 0.0266268800000000, 0.0212236200000000 ] - [ -0.0000230600000000, -0.0010178600000000, -0.0001670200000000 ] - [ -0.0003100000000000, -0.0038485900000000, -0.0002104000000000 ] - [ 0.0000921200000000, -0.0030716300000000, -0.0000590200000000 ] - [ 0.0014152000000000, 0.0019391600000000, 0.0033563100000000 ] - [ -0.0001345100000000, -0.0012645800000000, 0.0004210900000000 ] - [ -0.0003585200000000, -0.0037405400000000, -0.0004394700000000 ] - [ 0.0000937100000000, -0.0030297300000000, -0.0002610900000000 ] - [ 0.0005775000000000, 0.0000854000000000, -0.0023896900000000 ] - [ 0.0004648400000000, -0.0002268500000000, -0.0003005200000000 ] - [ 0.0007869600000000, -0.0028610200000000, 0.0014383300000000 ] - [ 0.0002569600000000, -0.0000538900000000, 0.0001395600000000 ] - [ 0.0005645000000000, -0.0024410300000000, 0.0030192500000000 ] - [ 0.0002973100000000, -0.0001430200000000, 0.0001876800000000 ] - [ 0.0007791200000000, -0.0028422300000000, -0.0014300400000000 ] - [ 0.0002801100000000, -0.0000141300000000, -0.0003177900000000 ] - [ -0.0009429500000000, 0.0056925700000000, 0.0042625800000000 ] - [ 0.0026227800000000, 0.0035772300000000, 0.0016722500000000 ] - [ 0.0002227100000000, -0.0015693700000000, -0.0001536500000000 ] - [ 0.0002061300000000, -0.0016545200000000, -0.0001657700000000 ] - [ -0.0023471900000000, 0.0063697100000000, -0.0011719700000000 ] - [ 0.0023814200000000, 0.0037400400000000, -0.0012852300000000 ] - [ 0.0002145400000000, -0.0016217300000000, -0.0001247100000000 ] - [ 0.0001326500000000, -0.0017359700000000, -0.0001134800000000 ] - [ -0.0007967500000000, -0.0007033300000000, 0.0004512400000000 ] - [ -0.0001335600000000, -0.0002085100000000, 0.0000174400000000 ] - [ -0.0000073900000000, -0.0001421600000000, -0.0000890200000000 ] - [ -0.0006814000000000, -0.0001779700000000, -0.0000375000000000 ] - [ -0.0031555100000000, -0.0026789000000000, -0.0009081700000000 ] - [ 0.0017634500000000, 0.0002904400000000, 0.0005358600000000 ] - [ 0.0008152600000000, -0.0023664600000000, -0.0000307600000000 ] - [ -0.0019547700000000, -0.0024146500000000, -0.0000381600000000 ] - [ -0.0013119700000000, 0.0040084600000000, 0.0001358500000000 ] - [ -0.0005915700000000, 0.0014287500000000, 0.0000383800000000 ] - [ -0.0001854600000000, -0.0017116100000000, -0.0001474300000000 ] - [ -0.0002413900000000, -0.0011953300000000, -0.0001250300000000 ] - [ -0.0386443900000000, 0.2083726500000000, 0.0186145700000000 ] - [ -0.0012090700000000, 0.0033170800000000, -0.0003242600000000 ] - [ -0.0001346700000000, -0.0028150000000000, -0.0001951300000000 ] - [ -0.0002120200000000, -0.0015452300000000, -0.0000900800000000 ] - [ -0.0001400000000000, 0.0001674000000000, -0.0000932900000000 ] - [ 0.0001635000000000, 0.0000232000000000, 0.0000943100000000 ] - [ 0.0002086800000000, -0.0001337400000000, 0.0000829600000000 ] - [ 0.0000246300000000, -0.0006620500000000, 0.0000879400000000 ] - [ 0.0002716900000000, 0.0068171600000000, 0.0000613800000000 ] - [ 0.0002441900000000, 0.0001360400000000, 0.0001388700000000 ] - [ 0.0000093500000000, 0.0063473100000000, 0.0002426100000000 ] - [ 0.0000058800000000, -0.0003774800000000, 0.0001203100000000 ] - [ -0.0005706000000000, 0.0004382200000000, 0.0007211300000000 ] - [ 0.0003219100000000, 0.0003015000000000, 0.0005008200000000 ] - [ 0.0009759100000000, 0.0003784300000000, -0.0009936700000000 ] - [ -0.0008223400000000, -0.0001267700000000, -0.0005246100000000 ] - [ -0.0007060600000000, 0.0002949400000000, -0.0004064300000000 ] - [ 0.0006324100000000, 0.0005508600000000, -0.0003447100000000 ] - [ 0.0009575500000000, 0.0002809900000000, 0.0012118800000000 ] - [ -0.0008281700000000, -0.0001588300000000, 0.0007268400000000 ] - [ -0.0021691000000000, 0.0029357600000000, -0.0106607100000000 ] - [ 0.0002101000000000, -0.0002565900000000, -0.0001986200000000 ] - [ -0.0000799200000000, 0.0015240700000000, 0.0002866800000000 ] - [ -0.0000514400000000, 0.0010837500000000, 0.0001460800000000 ] - [ -0.0015899700000000, 0.0007799600000000, 0.0080890100000000 ] - [ 0.0001319100000000, -0.0003391900000000, 0.0003831000000000 ] - [ -0.0000919100000000, 0.0017105600000000, -0.0000799500000000 ] - [ -0.0000584500000000, 0.0011017600000000, 0.0000628300000000 ] - [ -0.0005805100000000, -0.0004621400000000, 0.0000335700000000 ] - [ 0.0003294000000000, -0.0003066800000000, 0.0000145700000000 ] - [ 0.0001439900000000, 0.0012407100000000, 0.0000707600000000 ] - [ 0.0000211500000000, 0.0010857100000000, 0.0000909100000000 ] - [ -0.0063751500000000, 0.0000172500000000, 0.0005228500000000 ] - [ 0.0104793800000000, 0.0028382700000000, 0.0008679300000000 ] - [ 0.0002457500000000, 0.0016513500000000, 0.0001227800000000 ] - [ -0.0000913700000000, 0.0014105900000000, 0.0001208400000000 ] - [ 0.0153295300000000, -0.3497916900000000, -0.0050284600000000 ] - [ -0.0002041800000000, -0.0035440500000000, 0.0014357600000000 ] - [ -0.0012935600000000, 0.0027232000000000, -0.0000643200000000 ] - [ -0.0016541300000000, 0.0015047900000000, -0.0002207000000000 ] - [ -0.0009922200000000, -0.0046028400000000, 0.0001147700000000 ] - [ -0.0008387600000000, -0.0019187300000000, -0.0000738600000000 ] - [ -0.0012962000000000, 0.0017204200000000, 0.0002664200000000 ] - [ -0.0015856300000000, 0.0011836100000000, 0.0000601200000000 ] - [ 0.0035030300000000, 0.0034141200000000, 0.0117032200000000 ] - [ 0.0006529100000000, 0.0000352100000000, 0.0004989300000000 ] - [ 0.0010697700000000, 0.0026984300000000, -0.0003922500000000 ] - [ 0.0017198000000000, 0.0003578800000000, -0.0001787200000000 ] - [ 0.0006799200000000, 0.0033885100000000, -0.0190983900000000 ] - [ 0.0012135000000000, 0.0000355000000000, -0.0006866800000000 ] - [ 0.0009879000000000, 0.0026974900000000, 0.0005544400000000 ] - [ 0.0016065900000000, 0.0003573400000000, 0.0003581400000000 ] - [ -0.0056598500000000, -0.0089826200000000, -0.0005119500000000 ] - [ 0.0020858400000000, -0.0063255400000000, 0.0000505400000000 ] - [ 0.0017295900000000, 0.0015703900000000, -0.0002092400000000 ] - [ 0.0011091800000000, 0.0017124200000000, -0.0002207400000000 ] - [ 0.0040945400000000, -0.0089824700000000, -0.0038722600000000 ] - [ 0.0035515600000000, -0.0063228300000000, -0.0014168500000000 ] - [ 0.0018748500000000, 0.0015728900000000, 0.0002709400000000 ] - [ 0.0012442900000000, 0.0017118500000000, 0.0002380000000000 ] - [ 0.0148375200000000, 0.0024895900000000, 0.0072453300000000 ] - [ -0.0114898400000000, 0.0025257800000000, -0.0018747900000000 ] - [ -0.0018962200000000, 0.0023339700000000, -0.0001367600000000 ] - [ -0.0008381000000000, 0.0023359600000000, -0.0001539700000000 ] - [ -0.0009201400000000, 0.0001246000000000, -0.0021841400000000 ] - [ -0.0017910600000000, 0.0001267500000000, -0.0003948700000000 ] - [ -0.0019164400000000, 0.0005107700000000, 0.0002592400000000 ] - [ -0.0012615900000000, 0.0005102400000000, 0.0001196500000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034453200000000, -0.0006396900000000, 0.0036261000000000 ] - [ -0.0017314200000000, 0.0018288500000000, 0.0013959500000000 ] - [ -0.0004632200000000, 0.0036579800000000, -0.0004997400000000 ] - [ 0.0002266800000000, 0.0032726000000000, -0.0005234800000000 ] - [ 0.0034048100000000, 0.0014833500000000, -0.0061977400000000 ] - [ -0.0002201300000000, 0.0020930900000000, -0.0007937500000000 ] - [ -0.0005951500000000, 0.0034153900000000, 0.0000619700000000 ] - [ 0.0001415400000000, 0.0029914200000000, -0.0000181700000000 ] - [ -0.0017904300000000, -0.0029964800000000, 0.0010303700000000 ] - [ 0.0010095100000000, -0.0042189500000000, -0.0009359000000000 ] - [ -0.0001111200000000, -0.0018215300000000, 0.0000189200000000 ] - [ -0.0004436700000000, -0.0017894800000000, 0.0000577700000000 ] - [ 0.0233266200000000, -0.0302211400000000, 0.0043555900000000 ] - [ 0.0065274800000000, -0.0069639800000000, 0.0007031400000000 ] - [ -0.0001945800000000, -0.0012135400000000, 0.0002171100000000 ] - [ -0.0006251000000000, -0.0012418000000000, 0.0002651300000000 ] - [ -0.0002022500000000, 0.0018371300000000, 0.0011755600000000 ] - [ -0.0004348900000000, 0.0020672500000000, 0.0001230400000000 ] - [ -0.0000843900000000, 0.0034348200000000, -0.0006129600000000 ] - [ 0.0000852300000000, 0.0028328000000000, -0.0001991100000000 ] - [ -0.0455901700000000, -0.0541912900000000, 0.0288993400000000 ] - [ -0.0006602900000000, 0.0028265500000000, -0.0002408800000000 ] - [ -0.0001050600000000, 0.0044914300000000, -0.0001187100000000 ] - [ 0.0003993900000000, 0.0032674200000000, 0.0000046800000000 ] - [ -0.0034270200000000, -0.0313120900000000, -0.0212138800000000 ] - [ 0.0002558400000000, -0.0038954900000000, 0.0000659400000000 ] - [ 0.0005471200000000, -0.0010628800000000, 0.0001173800000000 ] - [ 0.0001334500000000, -0.0018468100000000, -0.0000385900000000 ] - [ -0.0012063600000000, -0.0068604500000000, -0.0034398100000000 ] - [ 0.0003638200000000, -0.0036517100000000, -0.0005209200000000 ] - [ 0.0005944700000000, -0.0011704400000000, 0.0003474100000000 ] - [ 0.0001415600000000, -0.0018849800000000, 0.0001616600000000 ] - [ 0.0000939400000000, 0.0002051000000000, 0.0022306700000000 ] - [ 0.0002000300000000, 0.0005411600000000, 0.0001146000000000 ] - [ -0.0001228300000000, 0.0031754700000000, -0.0016291600000000 ] - [ 0.0004071900000000, 0.0003643900000000, -0.0003266400000000 ] - [ 0.0001129100000000, 0.0027674900000000, -0.0032194600000000 ] - [ 0.0003648900000000, 0.0004599600000000, -0.0003747100000000 ] - [ -0.0001165600000000, 0.0031653700000000, 0.0012454100000000 ] - [ 0.0003820600000000, 0.0003244700000000, 0.0001314700000000 ] - [ 0.0015848400000000, -0.0059794800000000, -0.0044193800000000 ] - [ -0.0019529500000000, -0.0038936500000000, -0.0018569300000000 ] - [ 0.0004388600000000, 0.0012518500000000, -0.0000317400000000 ] - [ 0.0004605800000000, 0.0013456300000000, -0.0000197000000000 ] - [ 0.0029983600000000, -0.0066603700000000, 0.0009678400000000 ] - [ -0.0017172400000000, -0.0040655300000000, 0.0010956700000000 ] - [ 0.0004452900000000, 0.0012881500000000, -0.0000648400000000 ] - [ 0.0005288700000000, 0.0014057100000000, -0.0000741900000000 ] - [ 0.0001368100000000, 0.0010341100000000, -0.0006391700000000 ] - [ -0.0005318900000000, 0.0005207200000000, -0.0002030400000000 ] - [ -0.0006567700000000, 0.0004559900000000, -0.0000976200000000 ] - [ 0.0000166600000000, 0.0004863800000000, -0.0001487000000000 ] - [ 0.0024861600000000, 0.0029633600000000, 0.0007050700000000 ] - [ -0.0024519800000000, 0.0000264100000000, -0.0007299600000000 ] - [ -0.0014811100000000, 0.0026873300000000, -0.0001576900000000 ] - [ 0.0012947500000000, 0.0027329300000000, -0.0001501000000000 ] - [ 0.0006498900000000, -0.0043326500000000, -0.0003200200000000 ] - [ -0.0000776800000000, -0.0017255700000000, -0.0002221700000000 ] - [ -0.0004767000000000, 0.0013867100000000, -0.0000405100000000 ] - [ -0.0004213300000000, 0.0008661000000000, -0.0000628800000000 ] - [ 0.0350354000000000, -0.1964684800000000, -0.0173512900000000 ] - [ 0.0005346300000000, -0.0036151400000000, 0.0001380100000000 ] - [ -0.0005302200000000, 0.0025167300000000, 0.0000080600000000 ] - [ -0.0004513200000000, 0.0012187800000000, -0.0000981700000000 ] - [ 0.0002553400000000, -0.0010182200000000, 0.0003088000000000 ] - [ -0.0000486400000000, -0.0008751700000000, 0.0001226400000000 ] - [ -0.0000936500000000, -0.0007192800000000, 0.0001318800000000 ] - [ 0.0000909200000000, -0.0001914700000000, 0.0001278300000000 ] - [ -0.0001680100000000, -0.0077700400000000, 0.0001608800000000 ] - [ -0.0001271100000000, -0.0009891300000000, 0.0000762700000000 ] - [ 0.0000988000000000, -0.0071684200000000, -0.0000238400000000 ] - [ 0.0001115300000000, -0.0004766900000000, 0.0000960700000000 ] - [ 0.0004592200000000, -0.0012912600000000, -0.0005108000000000 ] - [ -0.0004402600000000, -0.0011538400000000, -0.0002848700000000 ] - [ -0.0010922000000000, -0.0012280800000000, 0.0012079100000000 ] - [ 0.0007073300000000, -0.0007274500000000, 0.0007425500000000 ] - [ 0.0005945600000000, -0.0011459100000000, 0.0006271200000000 ] - [ -0.0007473200000000, -0.0014002700000000, 0.0005591300000000 ] - [ -0.0010749300000000, -0.0011322500000000, -0.0009952600000000 ] - [ 0.0007138800000000, -0.0006961600000000, -0.0005128400000000 ] - [ 0.0020241200000000, -0.0020610200000000, 0.0108079900000000 ] - [ -0.0003224500000000, 0.0011055800000000, 0.0004147900000000 ] - [ -0.0000367000000000, -0.0006751800000000, -0.0000727600000000 ] - [ -0.0000631800000000, -0.0002315100000000, 0.0000705500000000 ] - [ 0.0014623800000000, 0.0000771400000000, -0.0078435400000000 ] - [ -0.0002457600000000, 0.0011881000000000, -0.0001675600000000 ] - [ -0.0000245600000000, -0.0008611400000000, 0.0002980800000000 ] - [ -0.0000564100000000, -0.0002505600000000, 0.0001521200000000 ] - [ 0.0006953600000000, 0.0013104700000000, 0.0001812800000000 ] - [ -0.0002136300000000, 0.0011560600000000, 0.0001990800000000 ] - [ -0.0000293800000000, -0.0003898700000000, 0.0001452300000000 ] - [ 0.0000948400000000, -0.0002340600000000, 0.0001248600000000 ] - [ 0.0064682200000000, 0.0008388800000000, -0.0003049500000000 ] - [ -0.0102816900000000, -0.0019661200000000, -0.0006474300000000 ] - [ -0.0001331100000000, -0.0008004100000000, 0.0000928200000000 ] - [ 0.0002100500000000, -0.0005617200000000, 0.0000951600000000 ] - [ -0.0131391300000000, 0.3386579700000000, 0.0023515400000000 ] - [ -0.0026797700000000, 0.0037781700000000, -0.0013687300000000 ] - [ -0.0015868100000000, -0.0024888900000000, 0.0001285000000000 ] - [ -0.0012264500000000, -0.0012517200000000, 0.0002856200000000 ] - [ -0.0018891700000000, 0.0048313500000000, -0.0000387900000000 ] - [ -0.0020414800000000, 0.0021499200000000, 0.0001405200000000 ] - [ -0.0015822100000000, -0.0014730000000000, -0.0001971600000000 ] - [ -0.0012929700000000, -0.0009314400000000, 0.0000077400000000 ] - [ -0.0006514800000000, -0.0035987800000000, -0.0117276600000000 ] - [ 0.0022248500000000, -0.0002855600000000, -0.0004321900000000 ] - [ 0.0018115900000000, -0.0029515200000000, 0.0004611800000000 ] - [ 0.0011637200000000, -0.0006032200000000, 0.0002462900000000 ] - [ 0.0021398000000000, -0.0036333100000000, 0.0192370000000000 ] - [ 0.0016571100000000, -0.0002798300000000, 0.0007481200000000 ] - [ 0.0018935300000000, -0.0029554900000000, -0.0004911400000000 ] - [ 0.0012738600000000, -0.0006062400000000, -0.0002935800000000 ] - [ 0.0085136300000000, 0.0091698200000000, 0.0006229700000000 ] - [ 0.0007985800000000, 0.0065668900000000, 0.0000196500000000 ] - [ 0.0011491700000000, -0.0013234700000000, 0.0002752400000000 ] - [ 0.0017733200000000, -0.0014714400000000, 0.0002870900000000 ] - [ -0.0012389300000000, 0.0091750200000000, 0.0038963500000000 ] - [ -0.0006674700000000, 0.0065638600000000, 0.0014804700000000 ] - [ 0.0010095400000000, -0.0013208300000000, -0.0002026400000000 ] - [ 0.0016388000000000, -0.0014650600000000, -0.0001721200000000 ] - [ -0.0177966200000000, -0.0027416000000000, -0.0071490400000000 ] - [ 0.0086904000000000, -0.0027158400000000, 0.0019445800000000 ] - [ -0.0009808800000000, -0.0025854100000000, 0.0002026600000000 ] - [ -0.0020373800000000, -0.0025864500000000, 0.0002221200000000 ] - [ -0.0019513200000000, -0.0003682500000000, 0.0022543800000000 ] - [ -0.0010834400000000, -0.0003690200000000, 0.0004557200000000 ] - [ -0.0009632400000000, -0.0007569900000000, -0.0001925800000000 ] - [ -0.0016178400000000, -0.0007574000000000, -0.0000534800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0077447600000000, 0.0000336500000000, 0.0039806700000000 ] - [ 0.0080732300000000, 0.0001183900000000, 0.0041807700000000 ] - [ -0.0000058300000000, 0.0025096900000000, 0.0001794300000000 ] - [ 0.0001787500000000, 0.0024957500000000, 0.0002104700000000 ] - [ 0.0012448300000000, 0.0029699200000000, -0.0041627300000000 ] - [ -0.0004252200000000, 0.0029892500000000, -0.0034990400000000 ] - [ 0.0001522300000000, 0.0024399900000000, -0.0002541300000000 ] - [ 0.0001128400000000, 0.0024902500000000, -0.0002724800000000 ] - [ 0.0036410300000000, -0.0038571100000000, -0.0108919100000000 ] - [ -0.0011526100000000, -0.0022565300000000, -0.0014835600000000 ] - [ -0.0000859400000000, -0.0024847200000000, -0.0001878800000000 ] - [ -0.0001562300000000, -0.0024777200000000, -0.0001667600000000 ] - [ 0.0348140600000000, -0.0067529100000000, 0.0461529700000000 ] - [ 0.0038542700000000, -0.0038831000000000, 0.0017619700000000 ] - [ -0.0000880600000000, -0.0024053900000000, 0.0000741900000000 ] - [ -0.0001033000000000, -0.0023743400000000, 0.0000405400000000 ] - [ -0.0050607700000000, 0.0011969500000000, -0.0095439900000000 ] - [ 0.0005472600000000, 0.0023162900000000, -0.0011393900000000 ] - [ -0.0001961800000000, 0.0025082200000000, -0.0002160500000000 ] - [ -0.0000663000000000, 0.0025415600000000, -0.0001771500000000 ] - [ -0.0255598100000000, -0.0258919700000000, 0.0473208700000000 ] - [ -0.0051126700000000, 0.0032888400000000, 0.0009548900000000 ] - [ -0.0000823600000000, 0.0023028500000000, 0.0000905200000000 ] - [ -0.0000816200000000, 0.0024518600000000, 0.0000268800000000 ] - [ -0.0101771700000000, 0.0192437300000000, 0.1019170700000000 ] - [ 0.0000094600000000, -0.0019161100000000, 0.0013866100000000 ] - [ 0.0001520200000000, -0.0024345400000000, 0.0002596600000000 ] - [ 0.0000797200000000, -0.0023903900000000, 0.0001643200000000 ] - [ 0.0002915600000000, -0.0022142800000000, -0.0112487600000000 ] - [ 0.0003080700000000, -0.0026169200000000, -0.0015513800000000 ] - [ 0.0001237100000000, -0.0025327500000000, -0.0003249900000000 ] - [ 0.0001697900000000, -0.0024407100000000, -0.0001963100000000 ] - [ -0.0036802400000000, -0.0093509200000000, -0.0014530800000000 ] - [ 0.0010592700000000, -0.0009627400000000, -0.0000476400000000 ] - [ 0.0001691800000000, 0.0012927400000000, 0.0001762400000000 ] - [ 0.0004383900000000, 0.0005777200000000, 0.0000011500000000 ] - [ 0.0006727300000000, 0.0028787600000000, -0.0024784700000000 ] - [ 0.0002691800000000, 0.0007349400000000, -0.0007997900000000 ] - [ 0.0004051500000000, -0.0004334500000000, -0.0002918300000000 ] - [ 0.0003307300000000, -0.0001369500000000, -0.0001852400000000 ] - [ 0.0071052200000000, 0.0053113000000000, -0.0018248400000000 ] - [ -0.0009319700000000, 0.0006435400000000, -0.0001134300000000 ] - [ 0.0004886500000000, -0.0005930400000000, 0.0000595400000000 ] - [ 0.0001282700000000, -0.0004738800000000, 0.0000744500000000 ] - [ -0.0015357600000000, -0.0023166800000000, -0.0030096400000000 ] - [ 0.0011065400000000, -0.0006899500000000, -0.0009534300000000 ] - [ 0.0003231900000000, 0.0001424800000000, -0.0002451800000000 ] - [ 0.0003967600000000, 0.0001454300000000, -0.0002576700000000 ] - [ -0.0012878400000000, -0.0002533100000000, -0.0014926000000000 ] - [ 0.0002763700000000, -0.0005714600000000, -0.0015212900000000 ] - [ -0.0003861900000000, 0.0002968200000000, -0.0003528300000000 ] - [ -0.0002611300000000, 0.0005205700000000, -0.0005294700000000 ] - [ 0.0039650100000000, 0.0042613700000000, 0.0031495200000000 ] - [ -0.0013917500000000, 0.0041495800000000, 0.0031770400000000 ] - [ -0.0002735100000000, -0.0001508700000000, 0.0001482400000000 ] - [ -0.0004350400000000, -0.0002125800000000, 0.0003288100000000 ] - [ -0.0004952500000000, 0.0000858900000000, -0.0038226900000000 ] - [ -0.0002176800000000, -0.0001324100000000, -0.0010278200000000 ] - [ -0.0002947200000000, -0.0005110300000000, -0.0005347000000000 ] - [ -0.0003223000000000, -0.0002522600000000, -0.0002679600000000 ] - [ -0.0040244900000000, 0.0171880200000000, 0.0268222100000000 ] - [ -0.0001609800000000, -0.0010259500000000, 0.0012108700000000 ] - [ -0.0003561900000000, 0.0001434700000000, 0.0003432900000000 ] - [ -0.0003391300000000, 0.0001830200000000, 0.0000897400000000 ] - [ -0.0000516700000000, 0.0000164000000000, 0.0018634100000000 ] - [ 0.0000425100000000, -0.0003525100000000, 0.0005533400000000 ] - [ 0.0001069300000000, -0.0006929700000000, 0.0006805200000000 ] - [ 0.0000036300000000, -0.0005129200000000, 0.0003627300000000 ] - [ 0.0004240900000000, -0.0009236000000000, -0.0029642200000000 ] - [ -0.0000192300000000, -0.0006851500000000, -0.0004140100000000 ] - [ 0.0000611100000000, 0.0000442100000000, -0.0003066500000000 ] - [ 0.0000537300000000, -0.0002771000000000, -0.0001368400000000 ] - [ -0.0014689300000000, 0.0014112200000000, -0.0001358300000000 ] - [ 0.0007014500000000, 0.0000185000000000, -0.0005236100000000 ] - [ -0.0001344900000000, -0.0013719200000000, -0.0001903300000000 ] - [ 0.0000564300000000, -0.0007076200000000, -0.0000718800000000 ] - [ 0.0003594700000000, -0.0013395300000000, 0.0009909700000000 ] - [ -0.0004371500000000, -0.0008698400000000, 0.0008983300000000 ] - [ 0.0000201100000000, 0.0001094900000000, 0.0003493000000000 ] - [ -0.0001248300000000, -0.0001630000000000, 0.0002556700000000 ] - [ 0.0029342400000000, -0.0076339100000000, 0.0045822200000000 ] - [ -0.0006525100000000, 0.0001774200000000, -0.0002189100000000 ] - [ -0.0000555700000000, 0.0012157600000000, -0.0001492900000000 ] - [ -0.0000874400000000, 0.0005528900000000, -0.0000744000000000 ] - [ -0.0016741100000000, 0.0053030800000000, 0.0049176600000000 ] - [ 0.0001909800000000, 0.0007383400000000, 0.0005047700000000 ] - [ -0.0000278600000000, 0.0000139700000000, 0.0003357600000000 ] - [ -0.0000598200000000, 0.0002290100000000, 0.0002812000000000 ] - [ 0.0002964700000000, 0.0002413500000000, 0.0009726300000000 ] - [ -0.0001951800000000, 0.0000354600000000, 0.0017792500000000 ] - [ 0.0001616900000000, 0.0005889000000000, 0.0004261600000000 ] - [ -0.0000116600000000, 0.0005597700000000, 0.0003701000000000 ] - [ -0.0005054100000000, 0.0010509300000000, -0.0014153900000000 ] - [ 0.0004116900000000, 0.0011770200000000, -0.0032399900000000 ] - [ 0.0001282300000000, 0.0000035300000000, -0.0001880200000000 ] - [ 0.0000192500000000, 0.0001434300000000, -0.0001350100000000 ] - [ 0.0059603600000000, -0.0014776500000000, -0.2571417300000000 ] - [ -0.0015880500000000, 0.0015522900000000, -0.0051327900000000 ] - [ -0.0013581500000000, 0.0000509700000000, -0.0004644400000000 ] - [ -0.0014227900000000, -0.0001105900000000, -0.0002927200000000 ] - [ -0.0016914800000000, 0.0002433100000000, 0.0130375700000000 ] - [ -0.0013929400000000, 0.0000424700000000, 0.0024122700000000 ] - [ -0.0015240100000000, 0.0003843500000000, 0.0004352600000000 ] - [ -0.0014775900000000, 0.0001795000000000, 0.0003230300000000 ] - [ 0.0269874000000000, 0.0189563700000000, 0.0183485700000000 ] - [ -0.0004629200000000, 0.0005592900000000, 0.0022588900000000 ] - [ 0.0016679200000000, -0.0006773400000000, 0.0000988300000000 ] - [ 0.0014052300000000, -0.0004721500000000, 0.0000697700000000 ] - [ -0.0080301600000000, -0.0119760000000000, 0.0185012100000000 ] - [ 0.0017842000000000, -0.0006142000000000, 0.0022644100000000 ] - [ 0.0013673800000000, 0.0002731300000000, 0.0000979100000000 ] - [ 0.0013914100000000, 0.0000660800000000, 0.0000668500000000 ] - [ -0.0304679500000000, -0.0037542900000000, 0.0187084600000000 ] - [ 0.0046195300000000, -0.0012814700000000, 0.0022799700000000 ] - [ 0.0013861400000000, 0.0003849300000000, 0.0000677700000000 ] - [ 0.0015351200000000, 0.0003512500000000, 0.0000759100000000 ] - [ 0.0158823600000000, -0.0004268600000000, 0.0188556000000000 ] - [ -0.0004648500000000, 0.0001675100000000, 0.0022726200000000 ] - [ 0.0014205000000000, -0.0000849400000000, 0.0000753300000000 ] - [ 0.0013839500000000, -0.0001057300000000, 0.0000801400000000 ] - [ -0.0115886500000000, 0.0017686400000000, -0.0168980500000000 ] - [ 0.0037238000000000, -0.0073458800000000, -0.0168941000000000 ] - [ -0.0014043500000000, 0.0000398400000000, -0.0003764700000000 ] - [ -0.0013876200000000, 0.0000210600000000, -0.0003760100000000 ] - [ 0.0023143500000000, 0.0002670200000000, 0.0043844900000000 ] - [ -0.0044700200000000, 0.0020727300000000, 0.0043784400000000 ] - [ -0.0013877900000000, -0.0002348100000000, 0.0003851200000000 ] - [ -0.0015709200000000, -0.0003753400000000, 0.0003814700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0079928600000000, 0.0049069600000000, -0.0040902300000000 ] - [ -0.0079208000000000, 0.0048253100000000, -0.0042823400000000 ] - [ 0.0002608800000000, 0.0024163000000000, -0.0002911300000000 ] - [ 0.0000525400000000, 0.0024204600000000, -0.0002977700000000 ] - [ -0.0010093500000000, 0.0019538300000000, 0.0040707900000000 ] - [ 0.0006275200000000, 0.0019346300000000, 0.0034171400000000 ] - [ 0.0000692300000000, 0.0024847100000000, 0.0001532700000000 ] - [ 0.0000947500000000, 0.0024450500000000, 0.0001972100000000 ] - [ -0.0038342200000000, -0.0010572800000000, 0.0107402700000000 ] - [ 0.0009317500000000, -0.0026620000000000, 0.0014239100000000 ] - [ -0.0001412200000000, -0.0024378200000000, 0.0000647800000000 ] - [ -0.0000794700000000, -0.0024368700000000, 0.0000705500000000 ] - [ -0.0339765700000000, 0.0015466100000000, -0.0460715300000000 ] - [ -0.0040827200000000, -0.0010405400000000, -0.0018542400000000 ] - [ -0.0001530700000000, -0.0025080800000000, -0.0001661100000000 ] - [ -0.0001513700000000, -0.0025344800000000, -0.0001355000000000 ] - [ 0.0047894700000000, 0.0037214300000000, 0.0094057400000000 ] - [ -0.0007833100000000, 0.0026113600000000, 0.0010590900000000 ] - [ -0.0000185900000000, 0.0024154000000000, 0.0001397000000000 ] - [ -0.0001787300000000, 0.0023721200000000, 0.0000625700000000 ] - [ 0.0244947400000000, 0.0300691900000000, -0.0473140800000000 ] - [ 0.0049046300000000, 0.0016205800000000, -0.0010582200000000 ] - [ -0.0001312800000000, 0.0026241000000000, -0.0001919100000000 ] - [ -0.0001370000000000, 0.0024792200000000, -0.0001446800000000 ] - [ 0.0113538900000000, -0.0260442800000000, -0.1089465400000000 ] - [ 0.0002555000000000, -0.0029958700000000, -0.0015125200000000 ] - [ 0.0000511300000000, -0.0024937100000000, -0.0003491900000000 ] - [ 0.0001557300000000, -0.0025266200000000, -0.0002449600000000 ] - [ -0.0000575300000000, -0.0026814500000000, 0.0110515700000000 ] - [ -0.0000660500000000, -0.0022889600000000, 0.0014580500000000 ] - [ 0.0001220200000000, -0.0023897300000000, 0.0002332200000000 ] - [ 0.0000823000000000, -0.0024728400000000, 0.0001048600000000 ] - [ 0.0043582800000000, 0.0096755000000000, 0.0012862400000000 ] - [ -0.0003851500000000, 0.0012741100000000, -0.0001377400000000 ] - [ 0.0004922600000000, -0.0009242100000000, -0.0003634300000000 ] - [ 0.0002262200000000, -0.0002241200000000, -0.0001857400000000 ] - [ 0.0000132400000000, -0.0025597200000000, 0.0023198800000000 ] - [ 0.0004120300000000, -0.0004204800000000, 0.0006141400000000 ] - [ 0.0002545000000000, 0.0008249200000000, 0.0001045700000000 ] - [ 0.0003472900000000, 0.0004484800000000, 0.0000071500000000 ] - [ -0.0064792600000000, -0.0056952800000000, 0.0016436000000000 ] - [ 0.0016061800000000, -0.0010093000000000, -0.0000776800000000 ] - [ 0.0001789800000000, 0.0002385600000000, -0.0002445200000000 ] - [ 0.0005394200000000, 0.0001224700000000, -0.0002581000000000 ] - [ 0.0021786000000000, 0.0019703800000000, 0.0028400900000000 ] - [ -0.0004290900000000, 0.0003524900000000, 0.0007697000000000 ] - [ 0.0003359900000000, -0.0005124900000000, 0.0000617400000000 ] - [ 0.0002708000000000, -0.0005005100000000, 0.0000757200000000 ] - [ 0.0006199900000000, 0.0006122800000000, 0.0013118200000000 ] - [ -0.0009476200000000, 0.0009188400000000, 0.0013451300000000 ] - [ -0.0002958300000000, 0.0000169900000000, 0.0001692800000000 ] - [ -0.0004107800000000, -0.0001634600000000, 0.0003443500000000 ] - [ -0.0046487700000000, -0.0039279400000000, -0.0033493500000000 ] - [ 0.0007304900000000, -0.0038258700000000, -0.0033724500000000 ] - [ -0.0004013700000000, 0.0004880600000000, -0.0003392400000000 ] - [ -0.0002336700000000, 0.0005743300000000, -0.0005205800000000 ] - [ -0.0001791000000000, -0.0004287700000000, 0.0036373200000000 ] - [ -0.0004440000000000, -0.0002572100000000, 0.0008419700000000 ] - [ -0.0003770800000000, 0.0001738500000000, 0.0003455300000000 ] - [ -0.0003525400000000, -0.0000801000000000, 0.0000839700000000 ] - [ 0.0035660500000000, -0.0185464600000000, -0.0273453200000000 ] - [ -0.0005123800000000, 0.0006975900000000, -0.0013980000000000 ] - [ -0.0003184400000000, -0.0005046100000000, -0.0005304600000000 ] - [ -0.0003292300000000, -0.0005375100000000, -0.0002757000000000 ] - [ 0.0001690800000000, -0.0008690900000000, -0.0016463200000000 ] - [ 0.0000731300000000, -0.0004988300000000, -0.0003400000000000 ] - [ 0.0000082800000000, -0.0001573100000000, -0.0004740100000000 ] - [ 0.0001133000000000, -0.0003412900000000, -0.0001487100000000 ] - [ -0.0003064300000000, 0.0000929000000000, 0.0031811400000000 ] - [ 0.0001347300000000, -0.0001600900000000, 0.0006321300000000 ] - [ 0.0000588200000000, -0.0008936400000000, 0.0005256800000000 ] - [ 0.0000631800000000, -0.0005793900000000, 0.0003488400000000 ] - [ 0.0013511900000000, -0.0022675500000000, 0.0003486900000000 ] - [ -0.0008239600000000, -0.0008731900000000, 0.0007374400000000 ] - [ 0.0000174800000000, 0.0005251500000000, 0.0004126800000000 ] - [ -0.0001790300000000, -0.0001400400000000, 0.0002882500000000 ] - [ -0.0004749600000000, 0.0004931200000000, -0.0007814100000000 ] - [ 0.0003191200000000, 0.0000226900000000, -0.0006876800000000 ] - [ -0.0001419100000000, -0.0009592400000000, -0.0001417500000000 ] - [ 0.0000020400000000, -0.0006888900000000, -0.0000429500000000 ] - [ -0.0030799500000000, 0.0085605300000000, -0.0044172100000000 ] - [ 0.0005364200000000, 0.0006814300000000, 0.0004321200000000 ] - [ -0.0000659300000000, -0.0003633100000000, 0.0003669500000000 ] - [ -0.0000336700000000, 0.0003009800000000, 0.0002878800000000 ] - [ 0.0015323700000000, -0.0043845700000000, -0.0046671800000000 ] - [ -0.0003099300000000, 0.0001148900000000, -0.0002948400000000 ] - [ -0.0000911200000000, 0.0008370200000000, -0.0001226600000000 ] - [ -0.0000593200000000, 0.0006243200000000, -0.0000636400000000 ] - [ -0.0001799300000000, 0.0006140300000000, -0.0007608000000000 ] - [ 0.0003178500000000, 0.0008161600000000, -0.0015678700000000 ] - [ -0.0000474300000000, 0.0002643600000000, -0.0002137700000000 ] - [ 0.0001277200000000, 0.0002940800000000, -0.0001564300000000 ] - [ 0.0006321700000000, -0.0002072400000000, 0.0016334200000000 ] - [ -0.0003240600000000, -0.0003529100000000, 0.0034558800000000 ] - [ -0.0000120900000000, 0.0008511200000000, 0.0004024800000000 ] - [ 0.0000938900000000, 0.0007109100000000, 0.0003476100000000 ] - [ -0.0102153300000000, 0.0058908200000000, 0.2643007400000000 ] - [ -0.0012988600000000, -0.0012564700000000, 0.0052260500000000 ] - [ -0.0015359800000000, 0.0002402600000000, 0.0005452200000000 ] - [ -0.0014693800000000, 0.0004068700000000, 0.0003743200000000 ] - [ -0.0011936600000000, 0.0000735700000000, -0.0128869300000000 ] - [ -0.0014996700000000, 0.0002528400000000, -0.0023475000000000 ] - [ -0.0013634200000000, -0.0000861900000000, -0.0003586300000000 ] - [ -0.0014094700000000, 0.0001210800000000, -0.0002482400000000 ] - [ -0.0240974400000000, -0.0193728900000000, -0.0185099100000000 ] - [ 0.0033758100000000, -0.0008637100000000, -0.0022061500000000 ] - [ 0.0012174400000000, 0.0003818800000000, -0.0000264300000000 ] - [ 0.0014747900000000, 0.0001783600000000, 0.0000066300000000 ] - [ 0.0107657000000000, 0.0114663300000000, -0.0183492000000000 ] - [ 0.0010910600000000, 0.0003240500000000, -0.0022047900000000 ] - [ 0.0015117400000000, -0.0005624000000000, -0.0000277700000000 ] - [ 0.0014986300000000, -0.0003597400000000, 0.0000052300000000 ] - [ 0.0334658600000000, 0.0039983100000000, -0.0188699500000000 ] - [ -0.0017569100000000, 0.0016038000000000, -0.0022154300000000 ] - [ 0.0015062300000000, -0.0000884400000000, 0.0000057200000000 ] - [ 0.0013519500000000, -0.0000604100000000, -0.0000048800000000 ] - [ -0.0127203400000000, 0.0007024400000000, -0.0187227300000000 ] - [ 0.0033504800000000, 0.0001250400000000, -0.0022158200000000 ] - [ 0.0014681900000000, 0.0003877200000000, 0.0000043100000000 ] - [ 0.0014997800000000, 0.0004000400000000, -0.0000021100000000 ] - [ 0.0087176900000000, -0.0020339500000000, 0.0170505300000000 ] - [ -0.0066613800000000, 0.0070637500000000, 0.0170540100000000 ] - [ -0.0014788100000000, -0.0003341000000000, 0.0004499000000000 ] - [ -0.0014909900000000, -0.0003137500000000, 0.0004466900000000 ] - [ -0.0052000300000000, -0.0005655000000000, -0.0043169600000000 ] - [ 0.0015921500000000, -0.0023565400000000, -0.0043203500000000 ] - [ -0.0015031900000000, -0.0000551100000000, -0.0003077200000000 ] - [ -0.0013174000000000, 0.0000773800000000, -0.0003075100000000 ]