# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09022145-d0c5-488d-893a-7fc72b3121cc/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 MgB4O7 / Pbca (61) / materials id 14234](https://mdr.nims.go.jp/datasets/7767a09e-ee31-4441-ae74-000bad1e7c07) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.005079970000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.623335429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.806394400000000 ] # c points: - symbol: B # 1 coordinates: [ 0.678900270000000, 0.632076680000000, 0.965706220000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.178900270000000, 0.867923320000000, 0.034293780000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.321099730000000, 0.132076680000000, 0.534293780000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.821099730000000, 0.367923320000000, 0.465706220000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.321099730000000, 0.367923320000000, 0.034293780000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.821099730000000, 0.132076680000000, 0.965706220000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.678900270000000, 0.867923320000000, 0.465706220000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.178900270000000, 0.632076680000000, 0.534293780000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.482359990000000, 0.572655560000000, 0.834520490000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.982359990000000, 0.927344440000000, 0.165479510000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.517640010000000, 0.072655560000000, 0.665479510000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.017640010000000, 0.427344440000000, 0.334520490000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.517640010000000, 0.427344440000000, 0.165479510000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.017640010000000, 0.072655560000000, 0.834520490000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.482359990000000, 0.927344440000000, 0.334520490000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.982359990000000, 0.572655560000000, 0.665479510000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.540567630000000, 0.833679480000000, 0.764432990000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.040567630000000, 0.666320520000000, 0.235567010000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.459432370000000, 0.333679480000000, 0.735567010000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.959432370000000, 0.166320520000000, 0.264432990000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.459432370000000, 0.166320520000000, 0.235567010000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.959432370000000, 0.333679480000000, 0.764432990000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.540567630000000, 0.666320520000000, 0.264432990000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.040567630000000, 0.833679480000000, 0.735567010000000 ] mass: 10.811000 - symbol: B # 25 coordinates: [ 0.433955380000000, 0.795718380000000, 0.932932090000000 ] mass: 10.811000 - symbol: B # 26 coordinates: [ 0.933955380000000, 0.704281620000000, 0.067067910000000 ] mass: 10.811000 - symbol: B # 27 coordinates: [ 0.566044620000000, 0.295718380000000, 0.567067910000000 ] mass: 10.811000 - symbol: B # 28 coordinates: [ 0.066044620000000, 0.204281620000000, 0.432932090000000 ] mass: 10.811000 - symbol: B # 29 coordinates: [ 0.566044620000000, 0.204281620000000, 0.067067910000000 ] mass: 10.811000 - symbol: B # 30 coordinates: [ 0.066044620000000, 0.295718380000000, 0.932932090000000 ] mass: 10.811000 - symbol: B # 31 coordinates: [ 0.433955380000000, 0.704281620000000, 0.432932090000000 ] mass: 10.811000 - symbol: B # 32 coordinates: [ 0.933955380000000, 0.795718380000000, 0.567067910000000 ] mass: 10.811000 - symbol: O # 33 coordinates: [ 0.634790970000000, 0.544319590000000, 0.889239600000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.134790970000000, 0.955680410000000, 0.110760400000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.365209030000000, 0.044319590000000, 0.610760400000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.865209030000000, 0.455680410000000, 0.389239600000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.365209030000000, 0.455680410000000, 0.110760400000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.865209030000000, 0.044319590000000, 0.889239600000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.634790970000000, 0.955680410000000, 0.389239600000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.134790970000000, 0.544319590000000, 0.610760400000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.578876630000000, 0.754749110000000, 0.996795610000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.078876630000000, 0.745250890000000, 0.003204390000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.421123370000000, 0.254749110000000, 0.503204390000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.921123370000000, 0.245250890000000, 0.496795610000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.421123370000000, 0.245250890000000, 0.003204390000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.921123370000000, 0.254749110000000, 0.996795610000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.578876630000000, 0.745250890000000, 0.496795610000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.078876630000000, 0.754749110000000, 0.503204390000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.533250680000000, 0.675279160000000, 0.747594270000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.033250680000000, 0.824720840000000, 0.252405730000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.466749320000000, 0.175279160000000, 0.752405730000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.966749320000000, 0.324720840000000, 0.247594270000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.466749320000000, 0.324720840000000, 0.252405730000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.966749320000000, 0.175279160000000, 0.747594270000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.533250680000000, 0.824720840000000, 0.247594270000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.033250680000000, 0.675279160000000, 0.752405730000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.493964200000000, 0.895817210000000, 0.852434400000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.993964200000000, 0.604182790000000, 0.147565600000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.506035800000000, 0.395817210000000, 0.647565600000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.006035800000000, 0.104182790000000, 0.352434400000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.506035800000000, 0.104182790000000, 0.147565600000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.006035800000000, 0.395817210000000, 0.852434400000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.493964200000000, 0.604182790000000, 0.352434400000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.993964200000000, 0.895817210000000, 0.647565600000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.328499620000000, 0.899730300000000, 0.988284820000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.828499620000000, 0.600269700000000, 0.011715180000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.671500380000000, 0.399730300000000, 0.511715180000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.171500380000000, 0.100269700000000, 0.488284820000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.671500380000000, 0.100269700000000, 0.011715180000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.171500380000000, 0.399730300000000, 0.988284820000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.328499620000000, 0.600269700000000, 0.488284820000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.828499620000000, 0.899730300000000, 0.511715180000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.358868310000000, 0.658652900000000, 0.892402300000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.858868310000000, 0.841347100000000, 0.107597700000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.641131690000000, 0.158652900000000, 0.607597700000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.141131690000000, 0.341347100000000, 0.392402300000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.641131690000000, 0.341347100000000, 0.107597700000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.141131690000000, 0.158652900000000, 0.892402300000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.358868310000000, 0.841347100000000, 0.392402300000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.858868310000000, 0.658652900000000, 0.607597700000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.094279430000000, 0.928615970000000, 0.807168380000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.594279430000000, 0.571384030000000, 0.192831620000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.905720570000000, 0.428615970000000, 0.692831620000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.405720570000000, 0.071384030000000, 0.307168380000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.905720570000000, 0.071384030000000, 0.192831620000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.405720570000000, 0.428615970000000, 0.807168380000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.094279430000000, 0.571384030000000, 0.307168380000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.594279430000000, 0.928615970000000, 0.692831620000000 ] mass: 15.999400 - symbol: Mg # 89 coordinates: [ 0.118462670000000, 0.600180100000000, 0.888286670000000 ] mass: 24.305000 - symbol: Mg # 90 coordinates: [ 0.618462670000000, 0.899819900000000, 0.111713330000000 ] mass: 24.305000 - symbol: Mg # 91 coordinates: [ 0.881537330000000, 0.100180100000000, 0.611713330000000 ] mass: 24.305000 - symbol: Mg # 92 coordinates: [ 0.381537330000000, 0.399819900000000, 0.388286670000000 ] mass: 24.305000 - symbol: Mg # 93 coordinates: [ 0.881537330000000, 0.399819900000000, 0.111713330000000 ] mass: 24.305000 - symbol: Mg # 94 coordinates: [ 0.381537330000000, 0.100180100000000, 0.888286670000000 ] mass: 24.305000 - symbol: Mg # 95 coordinates: [ 0.118462670000000, 0.899819900000000, 0.388286670000000 ] mass: 24.305000 - symbol: Mg # 96 coordinates: [ 0.618462670000000, 0.600180100000000, 0.611713330000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.124920675839295, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.115964409377034, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072430206687417 ] # c*unit_cell: lattice: - [ 8.005079970000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.623335429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.806394400000000 ] # c points: - symbol: B # 1 coordinates: [ 0.678900270000000, 0.632076680000000, 0.965706220000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.178900270000000, 0.867923320000000, 0.034293780000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.321099730000000, 0.132076680000000, 0.534293780000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.821099730000000, 0.367923320000000, 0.465706220000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.321099730000000, 0.367923320000000, 0.034293780000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.821099730000000, 0.132076680000000, 0.965706220000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.678900270000000, 0.867923320000000, 0.465706220000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.178900270000000, 0.632076680000000, 0.534293780000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.482359990000000, 0.572655560000000, 0.834520490000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.982359990000000, 0.927344440000000, 0.165479510000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.517640010000000, 0.072655560000000, 0.665479510000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.017640010000000, 0.427344440000000, 0.334520490000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.517640010000000, 0.427344440000000, 0.165479510000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.017640010000000, 0.072655560000000, 0.834520490000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.482359990000000, 0.927344440000000, 0.334520490000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.982359990000000, 0.572655560000000, 0.665479510000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.540567630000000, 0.833679480000000, 0.764432990000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.040567630000000, 0.666320520000000, 0.235567010000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.459432370000000, 0.333679480000000, 0.735567010000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.959432370000000, 0.166320520000000, 0.264432990000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.459432370000000, 0.166320520000000, 0.235567010000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.959432370000000, 0.333679480000000, 0.764432990000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.540567630000000, 0.666320520000000, 0.264432990000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.040567630000000, 0.833679480000000, 0.735567010000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.433955380000000, 0.795718380000000, 0.932932090000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.933955380000000, 0.704281620000000, 0.067067910000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.566044620000000, 0.295718380000000, 0.567067910000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.066044620000000, 0.204281620000000, 0.432932090000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.566044620000000, 0.204281620000000, 0.067067910000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.066044620000000, 0.295718380000000, 0.932932090000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.433955380000000, 0.704281620000000, 0.432932090000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.933955380000000, 0.795718380000000, 0.567067910000000 ] mass: 10.811000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.634790970000000, 0.544319590000000, 0.889239600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.134790970000000, 0.955680410000000, 0.110760400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.365209030000000, 0.044319590000000, 0.610760400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.865209030000000, 0.455680410000000, 0.389239600000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.365209030000000, 0.455680410000000, 0.110760400000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.865209030000000, 0.044319590000000, 0.889239600000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.634790970000000, 0.955680410000000, 0.389239600000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.134790970000000, 0.544319590000000, 0.610760400000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.578876630000000, 0.754749110000000, 0.996795610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.078876630000000, 0.745250890000000, 0.003204390000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.421123370000000, 0.254749110000000, 0.503204390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.921123370000000, 0.245250890000000, 0.496795610000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.421123370000000, 0.245250890000000, 0.003204390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.921123370000000, 0.254749110000000, 0.996795610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.578876630000000, 0.745250890000000, 0.496795610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.078876630000000, 0.754749110000000, 0.503204390000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.533250680000000, 0.675279160000000, 0.747594270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.033250680000000, 0.824720840000000, 0.252405730000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.466749320000000, 0.175279160000000, 0.752405730000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.966749320000000, 0.324720840000000, 0.247594270000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.466749320000000, 0.324720840000000, 0.252405730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.966749320000000, 0.175279160000000, 0.747594270000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.533250680000000, 0.824720840000000, 0.247594270000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.033250680000000, 0.675279160000000, 0.752405730000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.493964200000000, 0.895817210000000, 0.852434400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.993964200000000, 0.604182790000000, 0.147565600000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.506035800000000, 0.395817210000000, 0.647565600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.006035800000000, 0.104182790000000, 0.352434400000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.506035800000000, 0.104182790000000, 0.147565600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.006035800000000, 0.395817210000000, 0.852434400000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.493964200000000, 0.604182790000000, 0.352434400000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.993964200000000, 0.895817210000000, 0.647565600000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.328499620000000, 0.899730300000000, 0.988284820000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.828499620000000, 0.600269700000000, 0.011715180000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.671500380000000, 0.399730300000000, 0.511715180000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.171500380000000, 0.100269700000000, 0.488284820000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.671500380000000, 0.100269700000000, 0.011715180000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.171500380000000, 0.399730300000000, 0.988284820000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.328499620000000, 0.600269700000000, 0.488284820000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.828499620000000, 0.899730300000000, 0.511715180000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.358868310000000, 0.658652900000000, 0.892402300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.858868310000000, 0.841347100000000, 0.107597700000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.641131690000000, 0.158652900000000, 0.607597700000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.141131690000000, 0.341347100000000, 0.392402300000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.641131690000000, 0.341347100000000, 0.107597700000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.141131690000000, 0.158652900000000, 0.892402300000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.358868310000000, 0.841347100000000, 0.392402300000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.858868310000000, 0.658652900000000, 0.607597700000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.094279430000000, 0.928615970000000, 0.807168380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.594279430000000, 0.571384030000000, 0.192831620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.905720570000000, 0.428615970000000, 0.692831620000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.405720570000000, 0.071384030000000, 0.307168380000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.905720570000000, 0.071384030000000, 0.192831620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.405720570000000, 0.428615970000000, 0.807168380000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.094279430000000, 0.571384030000000, 0.307168380000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.594279430000000, 0.928615970000000, 0.692831620000000 ] mass: 15.999400 reduced_to: 88 - symbol: Mg # 89 coordinates: [ 0.118462670000000, 0.600180100000000, 0.888286670000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.618462670000000, 0.899819900000000, 0.111713330000000 ] mass: 24.305000 reduced_to: 90 - symbol: Mg # 91 coordinates: [ 0.881537330000000, 0.100180100000000, 0.611713330000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.381537330000000, 0.399819900000000, 0.388286670000000 ] mass: 24.305000 reduced_to: 92 - symbol: Mg # 93 coordinates: [ 0.881537330000000, 0.399819900000000, 0.111713330000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 94 coordinates: [ 0.381537330000000, 0.100180100000000, 0.888286670000000 ] mass: 24.305000 reduced_to: 94 - symbol: Mg # 95 coordinates: [ 0.118462670000000, 0.899819900000000, 0.388286670000000 ] mass: 24.305000 reduced_to: 95 - symbol: Mg # 96 coordinates: [ 0.618462670000000, 0.600180100000000, 0.611713330000000 ] mass: 24.305000 reduced_to: 96supercell: lattice: - [ 8.005079970000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.623335429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.806394400000000 ] # c points: - symbol: B # 1 coordinates: [ 0.678900270000000, 0.632076680000000, 0.965706220000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.178900270000000, 0.867923320000000, 0.034293780000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.321099730000000, 0.132076680000000, 0.534293780000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.821099730000000, 0.367923320000000, 0.465706220000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.321099730000000, 0.367923320000000, 0.034293780000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.821099730000000, 0.132076680000000, 0.965706220000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.678900270000000, 0.867923320000000, 0.465706220000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.178900270000000, 0.632076680000000, 0.534293780000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.482359990000000, 0.572655560000000, 0.834520490000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.982359990000000, 0.927344440000000, 0.165479510000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.517640010000000, 0.072655560000000, 0.665479510000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.017640010000000, 0.427344440000000, 0.334520490000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.517640010000000, 0.427344440000000, 0.165479510000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.017640010000000, 0.072655560000000, 0.834520490000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.482359990000000, 0.927344440000000, 0.334520490000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.982359990000000, 0.572655560000000, 0.665479510000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.540567630000000, 0.833679480000000, 0.764432990000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.040567630000000, 0.666320520000000, 0.235567010000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.459432370000000, 0.333679480000000, 0.735567010000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.959432370000000, 0.166320520000000, 0.264432990000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.459432370000000, 0.166320520000000, 0.235567010000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.959432370000000, 0.333679480000000, 0.764432990000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.540567630000000, 0.666320520000000, 0.264432990000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.040567630000000, 0.833679480000000, 0.735567010000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.433955380000000, 0.795718380000000, 0.932932090000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.933955380000000, 0.704281620000000, 0.067067910000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.566044620000000, 0.295718380000000, 0.567067910000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.066044620000000, 0.204281620000000, 0.432932090000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.566044620000000, 0.204281620000000, 0.067067910000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.066044620000000, 0.295718380000000, 0.932932090000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.433955380000000, 0.704281620000000, 0.432932090000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.933955380000000, 0.795718380000000, 0.567067910000000 ] mass: 10.811000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.634790970000000, 0.544319590000000, 0.889239600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.134790970000000, 0.955680410000000, 0.110760400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.365209030000000, 0.044319590000000, 0.610760400000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.865209030000000, 0.455680410000000, 0.389239600000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.365209030000000, 0.455680410000000, 0.110760400000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.865209030000000, 0.044319590000000, 0.889239600000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.634790970000000, 0.955680410000000, 0.389239600000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.134790970000000, 0.544319590000000, 0.610760400000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.578876630000000, 0.754749110000000, 0.996795610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.078876630000000, 0.745250890000000, 0.003204390000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.421123370000000, 0.254749110000000, 0.503204390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.921123370000000, 0.245250890000000, 0.496795610000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.421123370000000, 0.245250890000000, 0.003204390000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.921123370000000, 0.254749110000000, 0.996795610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.578876630000000, 0.745250890000000, 0.496795610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.078876630000000, 0.754749110000000, 0.503204390000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.533250680000000, 0.675279160000000, 0.747594270000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.033250680000000, 0.824720840000000, 0.252405730000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.466749320000000, 0.175279160000000, 0.752405730000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.966749320000000, 0.324720840000000, 0.247594270000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.466749320000000, 0.324720840000000, 0.252405730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.966749320000000, 0.175279160000000, 0.747594270000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.533250680000000, 0.824720840000000, 0.247594270000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.033250680000000, 0.675279160000000, 0.752405730000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.493964200000000, 0.895817210000000, 0.852434400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.993964200000000, 0.604182790000000, 0.147565600000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.506035800000000, 0.395817210000000, 0.647565600000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.006035800000000, 0.104182790000000, 0.352434400000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.506035800000000, 0.104182790000000, 0.147565600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.006035800000000, 0.395817210000000, 0.852434400000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.493964200000000, 0.604182790000000, 0.352434400000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.993964200000000, 0.895817210000000, 0.647565600000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.328499620000000, 0.899730300000000, 0.988284820000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.828499620000000, 0.600269700000000, 0.011715180000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.671500380000000, 0.399730300000000, 0.511715180000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.171500380000000, 0.100269700000000, 0.488284820000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.671500380000000, 0.100269700000000, 0.011715180000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.171500380000000, 0.399730300000000, 0.988284820000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.328499620000000, 0.600269700000000, 0.488284820000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.828499620000000, 0.899730300000000, 0.511715180000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.358868310000000, 0.658652900000000, 0.892402300000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.858868310000000, 0.841347100000000, 0.107597700000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.641131690000000, 0.158652900000000, 0.607597700000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.141131690000000, 0.341347100000000, 0.392402300000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.641131690000000, 0.341347100000000, 0.107597700000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.141131690000000, 0.158652900000000, 0.892402300000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.358868310000000, 0.841347100000000, 0.392402300000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.858868310000000, 0.658652900000000, 0.607597700000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.094279430000000, 0.928615970000000, 0.807168380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.594279430000000, 0.571384030000000, 0.192831620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.905720570000000, 0.428615970000000, 0.692831620000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.405720570000000, 0.071384030000000, 0.307168380000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.905720570000000, 0.071384030000000, 0.192831620000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.405720570000000, 0.428615970000000, 0.807168380000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.094279430000000, 0.571384030000000, 0.307168380000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.594279430000000, 0.928615970000000, 0.692831620000000 ] mass: 15.999400 reduced_to: 88 - symbol: Mg # 89 coordinates: [ 0.118462670000000, 0.600180100000000, 0.888286670000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.618462670000000, 0.899819900000000, 0.111713330000000 ] mass: 24.305000 reduced_to: 90 - symbol: Mg # 91 coordinates: [ 0.881537330000000, 0.100180100000000, 0.611713330000000 ] mass: 24.305000 reduced_to: 91 - symbol: Mg # 92 coordinates: [ 0.381537330000000, 0.399819900000000, 0.388286670000000 ] mass: 24.305000 reduced_to: 92 - symbol: Mg # 93 coordinates: [ 0.881537330000000, 0.399819900000000, 0.111713330000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 94 coordinates: [ 0.381537330000000, 0.100180100000000, 0.888286670000000 ] mass: 24.305000 reduced_to: 94 - symbol: Mg # 95 coordinates: [ 0.118462670000000, 0.899819900000000, 0.388286670000000 ] mass: 24.305000 reduced_to: 95 - symbol: Mg # 96 coordinates: [ 0.618462670000000, 0.600180100000000, 0.611713330000000 ] mass: 24.305000 reduced_to: 96displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4503409100000000, 0.0875948500000000, -0.1569848700000000 ] - [ 0.0125955600000000, 0.0070854400000000, -0.0022324600000000 ] - [ 0.0010528800000000, -0.0004453600000000, 0.0015222700000000 ] - [ -0.0013500900000000, -0.0003269300000000, 0.0015191700000000 ] - [ 0.0058129700000000, 0.0019728500000000, 0.0010400500000000 ] - [ -0.0060271100000000, -0.0028246800000000, -0.0007042100000000 ] - [ -0.0001955500000000, -0.0001928500000000, 0.0007777200000000 ] - [ 0.0004507200000000, -0.0003383400000000, 0.0009697100000000 ] - [ 0.0168563600000000, 0.0111800100000000, 0.0250483700000000 ] - [ 0.0042839300000000, 0.0034713100000000, 0.0019913600000000 ] - [ 0.0006575000000000, -0.0014688100000000, 0.0026107400000000 ] - [ -0.0005234200000000, -0.0017322800000000, 0.0027079100000000 ] - [ -0.0032126500000000, 0.0019140500000000, -0.0015858000000000 ] - [ 0.0006633000000000, -0.0001114600000000, -0.0011640200000000 ] - [ 0.0004154400000000, -0.0004539600000000, -0.0003540500000000 ] - [ -0.0006768900000000, -0.0002726200000000, -0.0006321200000000 ] - [ -0.0030336600000000, -0.0021756500000000, 0.0059138500000000 ] - [ 0.0023022800000000, 0.0027730600000000, 0.0086614800000000 ] - [ 0.0002194000000000, 0.0014840600000000, 0.0027369800000000 ] - [ 0.0004568400000000, -0.0004820900000000, 0.0016766400000000 ] - [ 0.0003611600000000, -0.0001795400000000, -0.0008882100000000 ] - [ -0.0019799600000000, -0.0005496200000000, -0.0035027500000000 ] - [ -0.0003835900000000, 0.0013539200000000, -0.0004240500000000 ] - [ 0.0004478100000000, 0.0007587300000000, -0.0006718100000000 ] - [ 0.0373248400000000, -0.0253029000000000, 0.0102818000000000 ] - [ 0.0385705400000000, 0.0252101300000000, 0.0283145300000000 ] - [ -0.0005220900000000, 0.0003375200000000, 0.0019837700000000 ] - [ 0.0002627500000000, -0.0003513400000000, 0.0019405600000000 ] - [ -0.0014837100000000, -0.0024230000000000, -0.0029484600000000 ] - [ 0.0037414300000000, -0.0025398100000000, -0.0016750200000000 ] - [ 0.0004567100000000, -0.0001477200000000, 0.0010477400000000 ] - [ -0.0004897700000000, -0.0001095100000000, 0.0004668600000000 ] - [ 0.0708612900000000, 0.0307347800000000, 0.0547763200000000 ] - [ -0.0033258900000000, -0.0014582100000000, 0.0004703600000000 ] - [ -0.0011704000000000, 0.0003215800000000, -0.0017360400000000 ] - [ 0.0010144800000000, 0.0007520800000000, -0.0013964500000000 ] - [ -0.0014915800000000, -0.0021022300000000, 0.0013320100000000 ] - [ 0.0009328700000000, -0.0000933600000000, 0.0015378200000000 ] - [ 0.0002001400000000, 0.0004499700000000, -0.0000962500000000 ] - [ -0.0000685300000000, 0.0000919600000000, -0.0004854900000000 ] - [ 0.1073099700000000, -0.0706524300000000, -0.0194482800000000 ] - [ -0.0168630000000000, -0.0105548600000000, -0.0004985300000000 ] - [ -0.0005767600000000, 0.0001420900000000, -0.0010467500000000 ] - [ 0.0002026000000000, 0.0001108000000000, -0.0007585200000000 ] - [ -0.0009638900000000, 0.0002058900000000, 0.0009951400000000 ] - [ 0.0005106700000000, 0.0053494400000000, 0.0019382200000000 ] - [ 0.0001432900000000, 0.0001027600000000, -0.0008310100000000 ] - [ 0.0002139000000000, 0.0002478100000000, -0.0008541000000000 ] - [ -0.0005717200000000, 0.0015668600000000, -0.0054551000000000 ] - [ -0.0010904800000000, -0.0020979200000000, -0.0024929200000000 ] - [ -0.0000189100000000, -0.0007012700000000, -0.0010863500000000 ] - [ -0.0001492000000000, 0.0013068800000000, -0.0019354400000000 ] - [ 0.0004337400000000, 0.0005647400000000, 0.0004050000000000 ] - [ 0.0004953300000000, 0.0003246100000000, 0.0009315200000000 ] - [ 0.0002318800000000, 0.0002564600000000, 0.0014310200000000 ] - [ -0.0011945000000000, -0.0007194600000000, 0.0016696200000000 ] - [ -0.0024684600000000, 0.0049015500000000, -0.0080181800000000 ] - [ -0.0108080700000000, -0.0031549400000000, -0.0145906100000000 ] - [ 0.0005684200000000, -0.0005681600000000, -0.0023271400000000 ] - [ -0.0005139100000000, 0.0002222200000000, -0.0017351400000000 ] - [ 0.0001765400000000, 0.0016575800000000, 0.0012310500000000 ] - [ -0.0007655900000000, 0.0024428700000000, 0.0041346100000000 ] - [ -0.0002904100000000, -0.0002296500000000, -0.0003014500000000 ] - [ 0.0003353200000000, -0.0003337100000000, 0.0000576100000000 ] - [ -0.0107098700000000, 0.0011445900000000, 0.0041845400000000 ] - [ 0.2061907800000000, -0.0342256800000000, 0.0885441200000000 ] - [ 0.0009965400000000, -0.0000018300000000, -0.0011816500000000 ] - [ -0.0011439000000000, 0.0002127000000000, -0.0012629200000000 ] - [ 0.0031359100000000, 0.0035949700000000, 0.0002683500000000 ] - [ -0.0053608600000000, 0.0009510000000000, -0.0003418000000000 ] - [ -0.0001423200000000, 0.0000521400000000, -0.0007969100000000 ] - [ 0.0004044000000000, -0.0000829900000000, -0.0003965400000000 ] - [ -0.0107496100000000, -0.0017387600000000, -0.0044359000000000 ] - [ 0.0001673700000000, -0.0119759000000000, -0.0070856700000000 ] - [ 0.0005241900000000, 0.0000655700000000, -0.0010891400000000 ] - [ -0.0005816700000000, 0.0011074300000000, -0.0012237400000000 ] - [ 0.0050763600000000, 0.0035244000000000, 0.0002963700000000 ] - [ -0.0016917800000000, 0.0010315900000000, 0.0009106200000000 ] - [ -0.0005716700000000, 0.0004930300000000, -0.0003464100000000 ] - [ 0.0008294800000000, -0.0002849100000000, -0.0003463700000000 ] - [ -0.0012581700000000, -0.0001902100000000, 0.0006744300000000 ] - [ 0.0030911600000000, -0.0012180500000000, 0.0001482300000000 ] - [ 0.0012842800000000, -0.0007205800000000, 0.0007353100000000 ] - [ -0.0003712800000000, 0.0001063500000000, 0.0002624800000000 ] - [ -0.0000858100000000, -0.0019649300000000, -0.0015087300000000 ] - [ -0.0004561800000000, -0.0030593700000000, -0.0009597500000000 ] - [ -0.0012268000000000, 0.0022664100000000, -0.0040592800000000 ] - [ 0.0014980800000000, 0.0024636200000000, -0.0031582600000000 ] - [ 0.0164145000000000, -0.0000536600000000, -0.0076339700000000 ] - [ -0.0081355600000000, -0.0057100000000000, -0.0100409700000000 ] - [ -0.0009105400000000, -0.0001153400000000, 0.0004643300000000 ] - [ 0.0007862400000000, -0.0004265900000000, 0.0007590000000000 ] - [ 0.0026225800000000, -0.0158132200000000, 0.0111647100000000 ] - [ 0.0026282200000000, -0.0021195300000000, -0.0008187500000000 ] - [ 0.0008140200000000, 0.0003027100000000, 0.0019825200000000 ] - [ -0.0010802600000000, 0.0005908300000000, 0.0030315300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4397207500000000, -0.0896352900000000, 0.1471959600000000 ] - [ -0.0123158900000000, -0.0068097900000000, 0.0024052900000000 ] - [ -0.0012744500000000, 0.0002335600000000, -0.0013446600000000 ] - [ 0.0011158400000000, 0.0005357500000000, -0.0016809700000000 ] - [ -0.0060229000000000, -0.0018009700000000, -0.0008895200000000 ] - [ 0.0057673300000000, 0.0026054100000000, 0.0005274000000000 ] - [ 0.0004222900000000, 0.0004004800000000, -0.0009415100000000 ] - [ -0.0002210000000000, 0.0001288200000000, -0.0007985800000000 ] - [ -0.0167434300000000, -0.0111552600000000, -0.0255418000000000 ] - [ -0.0043464800000000, -0.0035504500000000, -0.0017817400000000 ] - [ -0.0005643200000000, 0.0015550600000000, -0.0024187600000000 ] - [ 0.0006103200000000, 0.0016366100000000, -0.0028770500000000 ] - [ 0.0033348700000000, -0.0020105700000000, 0.0017730800000000 ] - [ -0.0005833000000000, 0.0002080800000000, 0.0009808800000000 ] - [ -0.0005022300000000, 0.0003579000000000, 0.0001780800000000 ] - [ 0.0005787200000000, 0.0003600500000000, 0.0008024500000000 ] - [ 0.0029190400000000, 0.0018532800000000, -0.0059264100000000 ] - [ -0.0024119900000000, -0.0025006000000000, -0.0086244000000000 ] - [ -0.0000927700000000, -0.0017384600000000, -0.0027123900000000 ] - [ -0.0003311100000000, 0.0007595400000000, -0.0016741000000000 ] - [ -0.0002366600000000, 0.0004456700000000, 0.0008951800000000 ] - [ 0.0020815000000000, 0.0002749200000000, 0.0034629100000000 ] - [ 0.0002584900000000, -0.0010768800000000, 0.0004211900000000 ] - [ -0.0005763900000000, -0.0010271200000000, 0.0006696700000000 ] - [ -0.0373517500000000, 0.0260667700000000, -0.0100907900000000 ] - [ -0.0380626700000000, -0.0255249400000000, -0.0282357800000000 ] - [ 0.0004328300000000, -0.0000399000000000, -0.0022942800000000 ] - [ -0.0003482700000000, 0.0000571800000000, -0.0016075600000000 ] - [ 0.0014070300000000, 0.0021262500000000, 0.0026109500000000 ] - [ -0.0038250100000000, 0.0028091700000000, 0.0019909900000000 ] - [ -0.0003686400000000, -0.0001464300000000, -0.0007168900000000 ] - [ 0.0005724300000000, 0.0004000500000000, -0.0007904000000000 ] - [ -0.0696776200000000, -0.0311462600000000, -0.0541654400000000 ] - [ 0.0035507000000000, 0.0018092700000000, -0.0009787300000000 ] - [ 0.0009316100000000, -0.0006805100000000, 0.0012259200000000 ] - [ -0.0012446300000000, -0.0003882500000000, 0.0018920500000000 ] - [ 0.0012542000000000, 0.0024943400000000, -0.0018449600000000 ] - [ -0.0011560300000000, -0.0002683000000000, -0.0010317100000000 ] - [ 0.0000314700000000, -0.0000863200000000, 0.0005942700000000 ] - [ 0.0003004600000000, -0.0004525600000000, -0.0000147000000000 ] - [ -0.1092207700000000, 0.0754501600000000, 0.0214955500000000 ] - [ 0.0170978000000000, 0.0103254100000000, 0.0002867700000000 ] - [ 0.0002358700000000, 0.0000037300000000, 0.0008724400000000 ] - [ -0.0005394900000000, -0.0002567000000000, 0.0009240200000000 ] - [ 0.0006041400000000, -0.0003432900000000, -0.0011516600000000 ] - [ -0.0008335000000000, -0.0051762500000000, -0.0017633600000000 ] - [ 0.0001956600000000, -0.0002472500000000, 0.0009936400000000 ] - [ 0.0001257800000000, -0.0001006200000000, 0.0006829000000000 ] - [ 0.0003214100000000, -0.0023323500000000, 0.0052280400000000 ] - [ 0.0008885700000000, 0.0029426100000000, 0.0026509400000000 ] - [ 0.0002116600000000, -0.0001433300000000, 0.0012501800000000 ] - [ 0.0003431200000000, -0.0004717100000000, 0.0017612400000000 ] - [ -0.0002439200000000, 0.0002805600000000, -0.0002420500000000 ] - [ -0.0002954500000000, -0.0011590400000000, -0.0010904400000000 ] - [ -0.0004246700000000, 0.0005816900000000, -0.0015947800000000 ] - [ 0.0010055400000000, -0.0001185500000000, -0.0014849300000000 ] - [ 0.0023955900000000, -0.0050991200000000, 0.0081243900000000 ] - [ 0.0107937900000000, 0.0033777500000000, 0.0145529200000000 ] - [ -0.0005225800000000, 0.0003691800000000, 0.0022136100000000 ] - [ 0.0005548100000000, -0.0000310500000000, 0.0018303800000000 ] - [ -0.0001355200000000, -0.0014595400000000, -0.0013295900000000 ] - [ 0.0008131800000000, -0.0026117500000000, -0.0039934200000000 ] - [ 0.0002464700000000, 0.0004222000000000, 0.0004005700000000 ] - [ -0.0003756100000000, 0.0001393500000000, -0.0001566500000000 ] - [ 0.0108611900000000, -0.0013265700000000, -0.0044408300000000 ] - [ -0.1939865900000000, 0.0313119500000000, -0.0805882500000000 ] - [ -0.0012537900000000, -0.0001713800000000, 0.0014438700000000 ] - [ 0.0008749600000000, -0.0000415100000000, 0.0009882200000000 ] - [ -0.0033863900000000, -0.0034090100000000, 0.0000029200000000 ] - [ 0.0050889400000000, -0.0011057700000000, 0.0000731300000000 ] - [ 0.0004047100000000, 0.0001198100000000, 0.0005234400000000 ] - [ -0.0001398700000000, -0.0000891500000000, 0.0006633000000000 ] - [ 0.0107104300000000, 0.0009239100000000, 0.0044553700000000 ] - [ -0.0001385600000000, 0.0127253100000000, 0.0070393600000000 ] - [ -0.0005889800000000, -0.0008964700000000, 0.0011088400000000 ] - [ 0.0005130700000000, -0.0002724100000000, 0.0011932300000000 ] - [ -0.0051403400000000, -0.0026815100000000, -0.0002609200000000 ] - [ 0.0016215600000000, -0.0018563800000000, -0.0009293100000000 ] - [ 0.0006375500000000, 0.0003412200000000, 0.0003173400000000 ] - [ -0.0007544900000000, -0.0005464900000000, 0.0003712200000000 ] - [ 0.0011736700000000, -0.0000758200000000, -0.0004530700000000 ] - [ -0.0031779100000000, 0.0014721700000000, -0.0003647700000000 ] - [ -0.0011838200000000, 0.0004537000000000, -0.0009417600000000 ] - [ 0.0004595800000000, 0.0001577900000000, -0.0000529000000000 ] - [ 0.0001732000000000, 0.0022096600000000, 0.0012833200000000 ] - [ 0.0004693500000000, 0.0027764300000000, 0.0011636200000000 ] - [ 0.0011385000000000, -0.0020010300000000, 0.0042711100000000 ] - [ -0.0015760400000000, -0.0027035800000000, 0.0029341300000000 ] - [ -0.0163411300000000, 0.0003281100000000, 0.0075458000000000 ] - [ 0.0081163000000000, 0.0054086500000000, 0.0100366300000000 ] - [ 0.0008953000000000, 0.0004122400000000, -0.0004391400000000 ] - [ -0.0007890500000000, 0.0001290900000000, -0.0007756600000000 ] - [ -0.0026165700000000, 0.0154641600000000, -0.0110760200000000 ] - [ -0.0026140500000000, 0.0024125200000000, 0.0007837500000000 ] - [ -0.0008031300000000, -0.0005997000000000, -0.0019974500000000 ] - [ 0.0010781300000000, -0.0002913100000000, -0.0029823800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0935126600000000, -0.3773145800000000, -0.1638124600000000 ] - [ -0.0068311800000000, -0.0025881100000000, 0.0023324000000000 ] - [ 0.0002243100000000, 0.0001639600000000, 0.0004448600000000 ] - [ -0.0005440700000000, 0.0000746800000000, 0.0006002600000000 ] - [ 0.0017564300000000, 0.0002489300000000, -0.0018400000000000 ] - [ 0.0026126900000000, 0.0058582700000000, 0.0002753400000000 ] - [ 0.0004105200000000, -0.0004017900000000, 0.0008417700000000 ] - [ -0.0001198200000000, -0.0005994600000000, 0.0010300900000000 ] - [ 0.0291792700000000, -0.0092039200000000, 0.0128916300000000 ] - [ 0.0005763700000000, 0.0021039800000000, 0.0032012700000000 ] - [ -0.0000614700000000, 0.0016994900000000, 0.0003288400000000 ] - [ -0.0001170300000000, -0.0002692200000000, 0.0002998700000000 ] - [ 0.0021237300000000, -0.0033773900000000, -0.0046266600000000 ] - [ 0.0013049600000000, 0.0018376100000000, -0.0021316500000000 ] - [ -0.0004758800000000, 0.0013138200000000, 0.0019531500000000 ] - [ -0.0009763800000000, -0.0013434300000000, 0.0009845700000000 ] - [ 0.0013601300000000, -0.0103081600000000, -0.0108132600000000 ] - [ 0.0000222100000000, -0.0020232000000000, -0.0005662100000000 ] - [ -0.0006876800000000, 0.0042109200000000, 0.0036888800000000 ] - [ 0.0003645700000000, 0.0014356500000000, 0.0009206200000000 ] - [ 0.0000998400000000, 0.0015661600000000, 0.0007954100000000 ] - [ -0.0006808400000000, 0.0027003300000000, 0.0019769200000000 ] - [ -0.0002071700000000, -0.0023522300000000, 0.0020508400000000 ] - [ -0.0003235000000000, -0.0019933200000000, -0.0011438400000000 ] - [ -0.0415279300000000, 0.0104288200000000, -0.0299386900000000 ] - [ 0.0057513000000000, -0.0124679800000000, -0.0006053000000000 ] - [ -0.0003422800000000, 0.0010961800000000, 0.0013609600000000 ] - [ -0.0000707300000000, 0.0001449400000000, 0.0008898900000000 ] - [ -0.0000981800000000, 0.0076922600000000, 0.0001166500000000 ] - [ -0.0016776700000000, 0.0028418100000000, -0.0011310400000000 ] - [ -0.0000650200000000, -0.0004923600000000, 0.0014694400000000 ] - [ -0.0001047400000000, -0.0007012600000000, 0.0003466500000000 ] - [ 0.0342488700000000, 0.1391782400000000, 0.1254949900000000 ] - [ 0.0013620400000000, -0.0005086200000000, -0.0019445500000000 ] - [ -0.0002201600000000, -0.0004543900000000, -0.0005427000000000 ] - [ 0.0001224600000000, 0.0003668300000000, -0.0002298900000000 ] - [ -0.0005362200000000, 0.0014747200000000, 0.0010175800000000 ] - [ -0.0017554000000000, -0.0028848400000000, 0.0011256300000000 ] - [ -0.0002942600000000, 0.0001490700000000, -0.0008697400000000 ] - [ 0.0004784200000000, 0.0003046400000000, -0.0009886700000000 ] - [ -0.0762461800000000, 0.1573259800000000, 0.0530654800000000 ] - [ 0.0063359600000000, 0.0059458500000000, 0.0007125900000000 ] - [ -0.0004719700000000, -0.0002687200000000, -0.0006427500000000 ] - [ 0.0000394600000000, -0.0002035800000000, -0.0003693100000000 ] - [ -0.0007766400000000, -0.0026016700000000, 0.0010244400000000 ] - [ -0.0004868500000000, -0.0033297000000000, 0.0000107900000000 ] - [ 0.0001167800000000, 0.0003022600000000, -0.0006444900000000 ] - [ 0.0002287400000000, 0.0004846800000000, -0.0005820000000000 ] - [ -0.0053377000000000, 0.0113043800000000, -0.0082312700000000 ] - [ -0.0006381400000000, 0.0015144000000000, -0.0013107800000000 ] - [ 0.0002695900000000, -0.0035175300000000, -0.0000344500000000 ] - [ 0.0002264000000000, -0.0002117800000000, -0.0000142500000000 ] - [ -0.0003249200000000, -0.0001384400000000, 0.0007777400000000 ] - [ 0.0001014700000000, -0.0024991800000000, 0.0004187000000000 ] - [ 0.0002820600000000, 0.0005652000000000, -0.0032838000000000 ] - [ 0.0005503700000000, 0.0011272500000000, 0.0000443700000000 ] - [ 0.0027422000000000, -0.0024962400000000, 0.0143720300000000 ] - [ 0.0016715700000000, 0.0015666700000000, 0.0018561800000000 ] - [ 0.0005373600000000, -0.0009420700000000, -0.0020720800000000 ] - [ -0.0001455000000000, -0.0002352900000000, -0.0006542100000000 ] - [ -0.0000116000000000, -0.0032785700000000, -0.0005718100000000 ] - [ 0.0018638400000000, -0.0019485700000000, -0.0003762000000000 ] - [ 0.0004263200000000, 0.0007667600000000, -0.0011902300000000 ] - [ 0.0000425700000000, 0.0002594000000000, 0.0001278300000000 ] - [ 0.0119821400000000, -0.0056332000000000, 0.0004135000000000 ] - [ -0.0420646000000000, 0.0651203400000000, -0.0167565800000000 ] - [ 0.0002686000000000, -0.0001779300000000, -0.0006692600000000 ] - [ -0.0003379300000000, -0.0000507100000000, -0.0005378400000000 ] - [ -0.0008100000000000, -0.0056527100000000, 0.0002969000000000 ] - [ 0.0001597000000000, -0.0000381400000000, 0.0005978400000000 ] - [ 0.0004834000000000, 0.0002898200000000, -0.0009315400000000 ] - [ -0.0001792800000000, 0.0000845700000000, -0.0003201300000000 ] - [ -0.0018723600000000, 0.0139963300000000, 0.0115618200000000 ] - [ -0.0050591600000000, 0.0025988900000000, -0.0016926500000000 ] - [ 0.0000608200000000, -0.0010171500000000, -0.0002855300000000 ] - [ -0.0000444200000000, 0.0004167600000000, -0.0002705200000000 ] - [ -0.0017225800000000, -0.0033949200000000, 0.0034434100000000 ] - [ 0.0002221400000000, -0.0027385700000000, 0.0002551000000000 ] - [ 0.0003700100000000, 0.0006232300000000, -0.0009858000000000 ] - [ 0.0003006000000000, 0.0003446000000000, -0.0006291400000000 ] - [ 0.0003766400000000, 0.0002475900000000, 0.0012672200000000 ] - [ -0.0004883700000000, 0.0040580900000000, -0.0005978400000000 ] - [ 0.0009763100000000, -0.0001888800000000, -0.0011042100000000 ] - [ 0.0001150900000000, -0.0004238100000000, -0.0002918500000000 ] - [ 0.0000177000000000, -0.0015687700000000, -0.0011507200000000 ] - [ -0.0037428800000000, -0.0039332900000000, -0.0036498300000000 ] - [ -0.0000021700000000, 0.0006795200000000, 0.0001025600000000 ] - [ -0.0004034600000000, 0.0007480500000000, 0.0020205800000000 ] - [ -0.0030691800000000, -0.0025302400000000, -0.0006870000000000 ] - [ 0.0014863500000000, 0.0134772800000000, 0.0150251300000000 ] - [ -0.0000078300000000, 0.0006749100000000, 0.0003711700000000 ] - [ -0.0000643300000000, -0.0003771400000000, 0.0005550300000000 ] - [ -0.0047272900000000, 0.0017798100000000, -0.0046143100000000 ] - [ -0.0006850900000000, 0.0058696100000000, -0.0016572600000000 ] - [ -0.0000924300000000, -0.0000739600000000, 0.0008899200000000 ] - [ -0.0002344900000000, -0.0003085000000000, 0.0023454100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0836695200000000, 0.3708938200000000, 0.1660410900000000 ] - [ 0.0070633400000000, 0.0027772600000000, -0.0021958500000000 ] - [ -0.0004541700000000, -0.0003735500000000, -0.0002781300000000 ] - [ 0.0003185200000000, 0.0001375900000000, -0.0007730000000000 ] - [ -0.0020175100000000, -0.0000157300000000, 0.0020127800000000 ] - [ -0.0028171700000000, -0.0060733300000000, -0.0004455900000000 ] - [ -0.0001826900000000, 0.0006112900000000, -0.0010132000000000 ] - [ 0.0003467000000000, 0.0003911200000000, -0.0008631400000000 ] - [ -0.0291910900000000, 0.0092377700000000, -0.0131804600000000 ] - [ -0.0006435000000000, -0.0022025300000000, -0.0030223400000000 ] - [ 0.0001499200000000, -0.0016082400000000, -0.0001594200000000 ] - [ 0.0002092100000000, 0.0001904200000000, -0.0004846600000000 ] - [ -0.0020690900000000, 0.0033506800000000, 0.0048486000000000 ] - [ -0.0011884600000000, -0.0017516700000000, 0.0019340800000000 ] - [ 0.0003895400000000, -0.0014186700000000, -0.0021348900000000 ] - [ 0.0008882800000000, 0.0014471400000000, -0.0008000900000000 ] - [ -0.0014814700000000, 0.0099952800000000, 0.0107592300000000 ] - [ -0.0001529400000000, 0.0022786600000000, 0.0005379800000000 ] - [ 0.0008159100000000, -0.0044755100000000, -0.0036968600000000 ] - [ -0.0002393000000000, -0.0011604400000000, -0.0009269800000000 ] - [ 0.0000140500000000, -0.0013013500000000, -0.0007689100000000 ] - [ 0.0008055800000000, -0.0029655300000000, -0.0019967200000000 ] - [ 0.0000859800000000, 0.0026218800000000, -0.0020701000000000 ] - [ 0.0001969700000000, 0.0017017100000000, 0.0011511200000000 ] - [ 0.0413194700000000, -0.0100738200000000, 0.0303099800000000 ] - [ -0.0056741600000000, 0.0119114900000000, 0.0002024800000000 ] - [ 0.0002565000000000, -0.0007995700000000, -0.0016892300000000 ] - [ -0.0000165100000000, -0.0004379900000000, -0.0005682800000000 ] - [ -0.0000343200000000, -0.0080365300000000, -0.0004303200000000 ] - [ 0.0016181800000000, -0.0025295200000000, 0.0014450700000000 ] - [ 0.0001510700000000, 0.0001971300000000, -0.0011491000000000 ] - [ 0.0001918400000000, 0.0009931500000000, -0.0006723500000000 ] - [ -0.0359995800000000, -0.1413046700000000, -0.1308457700000000 ] - [ -0.0011396500000000, 0.0008903100000000, 0.0014658900000000 ] - [ -0.0000090900000000, 0.0000941900000000, 0.0000449200000000 ] - [ -0.0003588300000000, -0.0000090900000000, 0.0007358700000000 ] - [ 0.0003151300000000, -0.0011271500000000, -0.0015236200000000 ] - [ 0.0014968200000000, 0.0025139000000000, -0.0006078300000000 ] - [ 0.0005253600000000, 0.0002143300000000, 0.0013734100000000 ] - [ -0.0002461300000000, -0.0006689700000000, 0.0004869400000000 ] - [ 0.0697716100000000, -0.1501031900000000, -0.0491877200000000 ] - [ -0.0059318300000000, -0.0060244400000000, -0.0008700400000000 ] - [ 0.0001344000000000, 0.0004132100000000, 0.0004767900000000 ] - [ -0.0003788100000000, 0.0000571100000000, 0.0005398000000000 ] - [ 0.0004695400000000, 0.0024531900000000, -0.0012002200000000 ] - [ 0.0001165600000000, 0.0034763500000000, 0.0001544700000000 ] - [ 0.0002227500000000, -0.0004468900000000, 0.0008138000000000 ] - [ 0.0001104700000000, -0.0003390800000000, 0.0004162100000000 ] - [ 0.0051224900000000, -0.0120880500000000, 0.0080732100000000 ] - [ 0.0004378300000000, -0.0006609200000000, 0.0014835100000000 ] - [ -0.0000738900000000, 0.0026761500000000, 0.0002107000000000 ] - [ -0.0000359500000000, 0.0010417600000000, -0.0001551200000000 ] - [ 0.0005305200000000, 0.0009742700000000, -0.0006272800000000 ] - [ 0.0000894900000000, 0.0016561200000000, -0.0005787200000000 ] - [ -0.0004763900000000, 0.0002802800000000, 0.0031252600000000 ] - [ -0.0007381800000000, -0.0019600200000000, 0.0001115200000000 ] - [ -0.0027567300000000, 0.0023076000000000, -0.0142152100000000 ] - [ -0.0016535300000000, -0.0013538700000000, -0.0018519100000000 ] - [ -0.0004976200000000, 0.0007448900000000, 0.0019764500000000 ] - [ 0.0001894200000000, 0.0004272500000000, 0.0007596000000000 ] - [ 0.0000721600000000, 0.0034916500000000, 0.0004506300000000 ] - [ -0.0018292000000000, 0.0017417300000000, 0.0004843900000000 ] - [ -0.0004722700000000, -0.0005746100000000, 0.0013000700000000 ] - [ -0.0000879600000000, -0.0004470900000000, -0.0002328000000000 ] - [ -0.0118119200000000, 0.0055356500000000, -0.0007254100000000 ] - [ 0.0417590100000000, -0.0641069300000000, 0.0166415700000000 ] - [ -0.0005341900000000, 0.0000037600000000, 0.0009413900000000 ] - [ 0.0000760300000000, 0.0002214600000000, 0.0002710600000000 ] - [ 0.0005485300000000, 0.0058178700000000, -0.0000378600000000 ] - [ -0.0004105500000000, -0.0001546800000000, -0.0008661000000000 ] - [ -0.0002196500000000, -0.0001188200000000, 0.0006638100000000 ] - [ 0.0004422000000000, -0.0002552700000000, 0.0005904900000000 ] - [ 0.0020402900000000, -0.0148098900000000, -0.0115403600000000 ] - [ 0.0050917100000000, -0.0017246900000000, 0.0017143500000000 ] - [ -0.0001302400000000, 0.0001837300000000, 0.0003152300000000 ] - [ -0.0000219200000000, 0.0004128100000000, 0.0002464900000000 ] - [ 0.0016723700000000, 0.0042478300000000, -0.0034873700000000 ] - [ -0.0003014400000000, 0.0019077100000000, -0.0002779400000000 ] - [ -0.0003013600000000, 0.0002118300000000, 0.0009616000000000 ] - [ -0.0002328400000000, -0.0011777400000000, 0.0006536200000000 ] - [ -0.0004655400000000, -0.0004948200000000, -0.0010482700000000 ] - [ 0.0003880900000000, -0.0038178600000000, 0.0003904900000000 ] - [ -0.0008859600000000, -0.0000823100000000, 0.0008939000000000 ] - [ -0.0000233800000000, 0.0006948700000000, 0.0004961600000000 ] - [ 0.0000625100000000, 0.0018403200000000, 0.0009375000000000 ] - [ 0.0038066800000000, 0.0036492600000000, 0.0038833400000000 ] - [ -0.0000788400000000, -0.0004297100000000, 0.0001324600000000 ] - [ 0.0003204500000000, -0.0010005100000000, -0.0022262700000000 ] - [ 0.0030158200000000, 0.0028434700000000, 0.0007031600000000 ] - [ -0.0015340600000000, -0.0137474800000000, -0.0148854600000000 ] - [ -0.0000002100000000, -0.0003792800000000, -0.0003523700000000 ] - [ 0.0000566500000000, 0.0000856600000000, -0.0005768100000000 ] - [ 0.0047641800000000, -0.0020055000000000, 0.0046779300000000 ] - [ 0.0006579900000000, -0.0055876700000000, 0.0016375800000000 ] - [ 0.0000990500000000, -0.0002279700000000, -0.0009191000000000 ] - [ 0.0002424300000000, 0.0006062400000000, -0.0023187700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.1510792400000000, -0.1604632000000000, -0.4136234600000000 ] - [ 0.0024395400000000, 0.0023613700000000, -0.0005931900000000 ] - [ 0.0013183000000000, -0.0004672000000000, 0.0025637300000000 ] - [ -0.0017127100000000, -0.0005823300000000, 0.0028783000000000 ] - [ 0.0008498600000000, -0.0018221200000000, -0.0056414300000000 ] - [ 0.0004958100000000, 0.0002538100000000, -0.0046697100000000 ] - [ 0.0009753800000000, -0.0008198100000000, 0.0026802300000000 ] - [ -0.0007716300000000, -0.0010511300000000, 0.0029775900000000 ] - [ 0.0432076900000000, -0.0000791000000000, 0.0336864000000000 ] - [ 0.0034949700000000, 0.0035060200000000, 0.0035592500000000 ] - [ 0.0007378200000000, -0.0002000400000000, 0.0032578600000000 ] - [ -0.0004665400000000, -0.0011083000000000, 0.0031702100000000 ] - [ -0.0046444600000000, -0.0050133500000000, 0.0019109200000000 ] - [ 0.0004422300000000, 0.0001280400000000, -0.0029826200000000 ] - [ 0.0000405500000000, 0.0008783100000000, 0.0034915900000000 ] - [ -0.0014448200000000, -0.0004441000000000, 0.0026928300000000 ] - [ 0.0026587000000000, -0.0126607600000000, -0.0016104700000000 ] - [ 0.0019776400000000, 0.0003449600000000, 0.0052002200000000 ] - [ -0.0017335300000000, 0.0060041100000000, 0.0068169800000000 ] - [ 0.0008532500000000, 0.0001442800000000, 0.0026611400000000 ] - [ -0.0003435000000000, -0.0007705500000000, 0.0012036700000000 ] - [ -0.0022592800000000, 0.0025519600000000, -0.0005373500000000 ] - [ -0.0022529600000000, 0.0029213600000000, 0.0062029500000000 ] - [ -0.0005945700000000, -0.0030759700000000, 0.0002293000000000 ] - [ -0.0079705500000000, -0.0121558300000000, -0.0249534200000000 ] - [ 0.0241915500000000, 0.0097105200000000, 0.0173945300000000 ] - [ -0.0006751300000000, 0.0011870600000000, 0.0042255400000000 ] - [ 0.0000810000000000, -0.0002934100000000, 0.0031884500000000 ] - [ -0.0027687300000000, -0.0017885800000000, -0.0051204300000000 ] - [ 0.0002388700000000, 0.0001145800000000, -0.0056935300000000 ] - [ -0.0001590000000000, 0.0000986400000000, 0.0041880000000000 ] - [ -0.0003938400000000, -0.0010300100000000, 0.0024850800000000 ] - [ 0.0553559700000000, 0.1194136700000000, 0.2134948600000000 ] - [ -0.0014000900000000, -0.0011381800000000, -0.0004528200000000 ] - [ -0.0014163400000000, 0.0003009000000000, -0.0025390000000000 ] - [ 0.0010600500000000, 0.0009617200000000, -0.0022954600000000 ] - [ 0.0020624300000000, 0.0026148000000000, 0.0023173000000000 ] - [ -0.0009460600000000, 0.0005707800000000, 0.0036114500000000 ] - [ -0.0008612800000000, 0.0005927500000000, -0.0022438100000000 ] - [ 0.0009780100000000, 0.0005167700000000, -0.0025202000000000 ] - [ -0.0225157700000000, 0.0537601500000000, 0.0831765300000000 ] - [ -0.0099711300000000, -0.0064757500000000, 0.0015439800000000 ] - [ -0.0008723700000000, -0.0000033600000000, -0.0021903000000000 ] - [ 0.0004267400000000, 0.0001645300000000, -0.0016542200000000 ] - [ -0.0004368400000000, -0.0001442400000000, 0.0039623800000000 ] - [ -0.0006650400000000, 0.0019062500000000, 0.0034325500000000 ] - [ -0.0002706700000000, 0.0003619700000000, -0.0023149500000000 ] - [ 0.0006140400000000, 0.0006984400000000, -0.0019215000000000 ] - [ -0.0043781500000000, 0.0083673000000000, -0.0090270000000000 ] - [ -0.0011847300000000, -0.0002702700000000, -0.0025472100000000 ] - [ 0.0002940800000000, -0.0038286100000000, -0.0010924600000000 ] - [ -0.0003765900000000, 0.0006368200000000, -0.0020131700000000 ] - [ 0.0010188000000000, 0.0018557700000000, -0.0012488100000000 ] - [ 0.0004903400000000, -0.0016809800000000, 0.0009057100000000 ] - [ 0.0008441300000000, -0.0015516300000000, -0.0028269300000000 ] - [ 0.0008673500000000, 0.0009429900000000, -0.0007942000000000 ] - [ -0.0003179300000000, 0.0011762800000000, 0.0116330900000000 ] - [ -0.0025240000000000, -0.0002060200000000, -0.0039374300000000 ] - [ 0.0013842500000000, -0.0013247400000000, -0.0048394100000000 ] - [ -0.0006340800000000, 0.0000735100000000, -0.0026148700000000 ] - [ 0.0008626000000000, 0.0003817800000000, 0.0002345500000000 ] - [ 0.0020592500000000, -0.0008478000000000, 0.0038803100000000 ] - [ 0.0013513600000000, -0.0001031600000000, -0.0045997200000000 ] - [ -0.0000709300000000, 0.0004871700000000, -0.0012518800000000 ] - [ 0.0020563300000000, -0.0022247800000000, 0.0033286000000000 ] - [ 0.0840129700000000, -0.0110440800000000, 0.0851742400000000 ] - [ 0.0013747700000000, -0.0000605100000000, -0.0025095400000000 ] - [ -0.0013285900000000, 0.0001437300000000, -0.0020865800000000 ] - [ -0.0007494000000000, -0.0013133400000000, 0.0029047100000000 ] - [ -0.0010007000000000, 0.0008017300000000, 0.0031528400000000 ] - [ 0.0011434400000000, 0.0002838100000000, -0.0026312600000000 ] - [ -0.0006489100000000, 0.0001791200000000, -0.0016924100000000 ] - [ -0.0113596300000000, 0.0123861300000000, 0.0086599800000000 ] - [ -0.0044386700000000, -0.0067694600000000, -0.0052407900000000 ] - [ 0.0004950700000000, -0.0003531700000000, -0.0017513700000000 ] - [ -0.0003084600000000, 0.0011136000000000, -0.0018279400000000 ] - [ 0.0023759200000000, 0.0050917800000000, 0.0011390000000000 ] - [ -0.0001801300000000, -0.0005664900000000, 0.0022677100000000 ] - [ 0.0002943100000000, 0.0007169100000000, -0.0020454300000000 ] - [ 0.0007205700000000, 0.0005578700000000, -0.0019484100000000 ] - [ -0.0000468400000000, 0.0010899400000000, 0.0015327100000000 ] - [ 0.0031357700000000, 0.0002739200000000, -0.0050406800000000 ] - [ 0.0018850400000000, -0.0009349500000000, -0.0008452200000000 ] - [ 0.0001651500000000, 0.0005947900000000, -0.0012512700000000 ] - [ -0.0004653400000000, -0.0022435800000000, -0.0019342500000000 ] - [ -0.0074985500000000, -0.0086266000000000, -0.0082298100000000 ] - [ -0.0006053200000000, 0.0018168100000000, -0.0026764500000000 ] - [ 0.0001466400000000, 0.0031951800000000, -0.0011798200000000 ] - [ 0.0045419500000000, -0.0006464500000000, -0.0085623800000000 ] - [ -0.0036417300000000, 0.0095517400000000, 0.0046316600000000 ] - [ -0.0006288300000000, 0.0001724900000000, 0.0017839800000000 ] - [ -0.0000403700000000, -0.0006715500000000, 0.0030049900000000 ] - [ 0.0045722000000000, -0.0097610100000000, 0.0047977300000000 ] - [ 0.0010865000000000, 0.0023962300000000, -0.0043846900000000 ] - [ 0.0001332400000000, 0.0000767700000000, 0.0030176900000000 ] - [ -0.0007584400000000, 0.0001845500000000, 0.0059359700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.1530800200000000, 0.1694234500000000, 0.4236909900000000 ] - [ -0.0021983900000000, -0.0021661700000000, 0.0007224500000000 ] - [ -0.0015480300000000, 0.0002568400000000, -0.0023947600000000 ] - [ 0.0014876700000000, 0.0007908000000000, -0.0030498400000000 ] - [ -0.0010789400000000, 0.0020305300000000, 0.0057803200000000 ] - [ -0.0007353800000000, -0.0004659100000000, 0.0045098800000000 ] - [ -0.0007444700000000, 0.0010352400000000, -0.0028534000000000 ] - [ 0.0009962100000000, 0.0008430200000000, -0.0028113700000000 ] - [ -0.0437484600000000, -0.0001290800000000, -0.0340948900000000 ] - [ -0.0035704000000000, -0.0036004400000000, -0.0033937600000000 ] - [ -0.0006577400000000, 0.0003118800000000, -0.0030738100000000 ] - [ 0.0005579800000000, 0.0010152100000000, -0.0033600500000000 ] - [ 0.0046845000000000, 0.0048545800000000, -0.0017462100000000 ] - [ -0.0003597000000000, -0.0000317400000000, 0.0028274600000000 ] - [ -0.0001328200000000, -0.0009634200000000, -0.0036693700000000 ] - [ 0.0013667100000000, 0.0005367800000000, -0.0025172200000000 ] - [ -0.0028030400000000, 0.0124779500000000, 0.0016141000000000 ] - [ -0.0021080400000000, -0.0000668800000000, -0.0052011700000000 ] - [ 0.0018271500000000, -0.0062699100000000, -0.0067846500000000 ] - [ -0.0007331200000000, 0.0001247700000000, -0.0026825600000000 ] - [ 0.0004694200000000, 0.0010311700000000, -0.0012115900000000 ] - [ 0.0023961200000000, -0.0028453600000000, 0.0005450000000000 ] - [ 0.0021097600000000, -0.0025953100000000, -0.0061714100000000 ] - [ 0.0004778400000000, 0.0028203700000000, -0.0002091400000000 ] - [ 0.0081466900000000, 0.0124218400000000, 0.0255067300000000 ] - [ -0.0238397000000000, -0.0100587800000000, -0.0178948500000000 ] - [ 0.0005874700000000, -0.0008919900000000, -0.0045486000000000 ] - [ -0.0001684400000000, -0.0000030400000000, -0.0028701500000000 ] - [ 0.0026794600000000, 0.0014673400000000, 0.0047569700000000 ] - [ -0.0003278300000000, 0.0001801100000000, 0.0060434500000000 ] - [ 0.0002395700000000, -0.0003849500000000, -0.0038598500000000 ] - [ 0.0004846800000000, 0.0013317200000000, -0.0028122700000000 ] - [ -0.0596179800000000, -0.1288248000000000, -0.2229231500000000 ] - [ 0.0016186800000000, 0.0015129700000000, -0.0000215200000000 ] - [ 0.0011871700000000, -0.0006656100000000, 0.0020366800000000 ] - [ -0.0012979300000000, -0.0005990500000000, 0.0028012400000000 ] - [ -0.0022774000000000, -0.0022408100000000, -0.0027882700000000 ] - [ 0.0007212100000000, -0.0009325400000000, -0.0031289400000000 ] - [ 0.0010931100000000, -0.0002345300000000, 0.0027474100000000 ] - [ -0.0007467900000000, -0.0008780300000000, 0.0020200200000000 ] - [ 0.0225263700000000, -0.0529218700000000, -0.0835815200000000 ] - [ 0.0103619900000000, 0.0063815300000000, -0.0017033600000000 ] - [ 0.0005350600000000, 0.0001498500000000, 0.0020230400000000 ] - [ -0.0007677700000000, -0.0003088100000000, 0.0018251600000000 ] - [ 0.0000995800000000, 0.0000008900000000, -0.0041213100000000 ] - [ 0.0003339400000000, -0.0017666900000000, -0.0032674100000000 ] - [ 0.0006082200000000, -0.0005118200000000, 0.0024858100000000 ] - [ -0.0002753400000000, -0.0005547700000000, 0.0017558400000000 ] - [ 0.0042442500000000, -0.0092711100000000, 0.0089149100000000 ] - [ 0.0009916700000000, 0.0011078900000000, 0.0027288400000000 ] - [ -0.0000923500000000, 0.0029776600000000, 0.0012514200000000 ] - [ 0.0005700800000000, 0.0002034600000000, 0.0018532600000000 ] - [ -0.0008169000000000, -0.0009971000000000, 0.0014210400000000 ] - [ -0.0002983400000000, 0.0008504900000000, -0.0010855000000000 ] - [ -0.0010336900000000, 0.0023654400000000, 0.0026597500000000 ] - [ -0.0010742000000000, -0.0017888600000000, 0.0009566600000000 ] - [ 0.0002916300000000, -0.0013889600000000, -0.0115851300000000 ] - [ 0.0024748300000000, 0.0003981400000000, 0.0039006500000000 ] - [ -0.0013282500000000, 0.0011414000000000, 0.0047267200000000 ] - [ 0.0006803100000000, 0.0001186600000000, 0.0027281900000000 ] - [ -0.0008192400000000, -0.0001746800000000, -0.0003194400000000 ] - [ -0.0020276200000000, 0.0006584600000000, -0.0037978000000000 ] - [ -0.0013848600000000, 0.0002899600000000, 0.0046802400000000 ] - [ 0.0000236200000000, -0.0006836400000000, 0.0011423700000000 ] - [ -0.0018739400000000, 0.0020946800000000, -0.0036104800000000 ] - [ -0.0805998200000000, 0.0107022800000000, -0.0843778600000000 ] - [ -0.0016387800000000, -0.0001105700000000, 0.0027795300000000 ] - [ 0.0010664600000000, 0.0000268600000000, 0.0018200400000000 ] - [ 0.0004895600000000, 0.0015150400000000, -0.0026295700000000 ] - [ 0.0007515100000000, -0.0009814800000000, -0.0034227200000000 ] - [ -0.0008762200000000, -0.0001116900000000, 0.0023606100000000 ] - [ 0.0009102800000000, -0.0003536100000000, 0.0019632900000000 ] - [ 0.0115122200000000, -0.0132876400000000, -0.0087323700000000 ] - [ 0.0044850800000000, 0.0076083300000000, 0.0052931000000000 ] - [ -0.0005624300000000, -0.0004820900000000, 0.0017766500000000 ] - [ 0.0002424000000000, -0.0002799200000000, 0.0018057900000000 ] - [ -0.0024446400000000, -0.0042203600000000, -0.0010866600000000 ] - [ 0.0001106800000000, -0.0002656900000000, -0.0023043500000000 ] - [ -0.0002226500000000, 0.0001111300000000, 0.0020210100000000 ] - [ -0.0006595700000000, -0.0013937600000000, 0.0019790100000000 ] - [ -0.0000394500000000, -0.0013623600000000, -0.0013332900000000 ] - [ -0.0031886600000000, -0.0000116700000000, 0.0047772600000000 ] - [ -0.0018099700000000, 0.0006863100000000, 0.0006285900000000 ] - [ -0.0000747800000000, -0.0003354600000000, 0.0014675300000000 ] - [ 0.0005520200000000, 0.0025141800000000, 0.0017326200000000 ] - [ 0.0074970000000000, 0.0083343000000000, 0.0083707000000000 ] - [ 0.0005240200000000, -0.0015612000000000, 0.0029023900000000 ] - [ -0.0002321700000000, -0.0034835100000000, 0.0009682600000000 ] - [ -0.0045503900000000, 0.0009430300000000, 0.0085830300000000 ] - [ 0.0036338100000000, -0.0097615900000000, -0.0046579200000000 ] - [ 0.0006224400000000, 0.0001271300000000, -0.0017577700000000 ] - [ 0.0000306500000000, 0.0003690800000000, -0.0030284800000000 ] - [ -0.0045401300000000, 0.0094543500000000, -0.0048080800000000 ] - [ -0.0010917600000000, -0.0021058600000000, 0.0043844600000000 ] - [ -0.0001277200000000, -0.0003734000000000, -0.0030499900000000 ] - [ 0.0007651500000000, 0.0001014400000000, -0.0059366300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0170992500000000, 0.0290679800000000, 0.0435739300000000 ] - [ 0.0044399200000000, -0.0005049400000000, -0.0034541700000000 ] - [ 0.0005044100000000, 0.0000000400000000, 0.0007901600000000 ] - [ -0.0006875400000000, -0.0000589400000000, 0.0004315300000000 ] - [ -0.0033709400000000, 0.0021967200000000, -0.0045816300000000 ] - [ 0.0005069500000000, -0.0013565200000000, -0.0004873200000000 ] - [ 0.0005682700000000, 0.0005335600000000, 0.0000066300000000 ] - [ -0.0005069400000000, -0.0010343800000000, 0.0014854300000000 ] - [ -0.3292784300000000, -0.0123297400000000, -0.0344699500000000 ] - [ 0.0020993000000000, 0.0009044300000000, 0.0000495900000000 ] - [ -0.0030621000000000, 0.0053839400000000, 0.0030639800000000 ] - [ 0.0000059900000000, -0.0003181500000000, 0.0006085200000000 ] - [ -0.0030891900000000, -0.0001932300000000, 0.0008449500000000 ] - [ 0.0028545600000000, -0.0006303500000000, -0.0004849300000000 ] - [ -0.0002468600000000, 0.0003236600000000, 0.0004254000000000 ] - [ 0.0036125400000000, 0.0016878900000000, 0.0006751300000000 ] - [ -0.0018352100000000, 0.0179499900000000, 0.0052572500000000 ] - [ 0.0003658500000000, 0.0005779700000000, 0.0013414000000000 ] - [ -0.0093819100000000, 0.0050024800000000, 0.0136770400000000 ] - [ 0.0002584200000000, -0.0000067700000000, 0.0004400600000000 ] - [ -0.0001281100000000, -0.0000793000000000, 0.0002290700000000 ] - [ 0.0031260100000000, -0.0020027500000000, 0.0003754600000000 ] - [ -0.0004856100000000, 0.0005375300000000, 0.0010683800000000 ] - [ 0.0016981900000000, -0.0013155900000000, 0.0016726100000000 ] - [ -0.0350726600000000, -0.0259025200000000, -0.0145661000000000 ] - [ 0.0082872400000000, 0.0061157500000000, 0.0035708000000000 ] - [ -0.0009291100000000, 0.0018395400000000, 0.0023033600000000 ] - [ 0.0001545300000000, -0.0002180500000000, 0.0008202600000000 ] - [ -0.0030631400000000, -0.0018787600000000, -0.0008635400000000 ] - [ 0.0052035600000000, 0.0009602600000000, 0.0000465500000000 ] - [ -0.0006005700000000, -0.0003850500000000, 0.0004934700000000 ] - [ 0.0008714300000000, 0.0007700200000000, 0.0001548100000000 ] - [ 0.1168132000000000, -0.0231773600000000, 0.0424270800000000 ] - [ -0.0017193200000000, 0.0005047700000000, 0.0014970300000000 ] - [ -0.0000871300000000, -0.0011036100000000, -0.0014658500000000 ] - [ 0.0001809600000000, 0.0004057100000000, -0.0003062300000000 ] - [ 0.0020624500000000, 0.0004206400000000, 0.0016290900000000 ] - [ -0.0014757200000000, -0.0001609100000000, 0.0011669700000000 ] - [ 0.0000370900000000, -0.0000304300000000, 0.0000284600000000 ] - [ -0.0008388700000000, 0.0001943300000000, -0.0014906500000000 ] - [ 0.0202884900000000, -0.0155161400000000, -0.0054954600000000 ] - [ -0.0062317400000000, -0.0014584000000000, 0.0021587800000000 ] - [ -0.0004295600000000, -0.0002546400000000, -0.0008272800000000 ] - [ -0.0000602800000000, -0.0000197300000000, -0.0001659200000000 ] - [ 0.0024553300000000, -0.0001533000000000, 0.0016679700000000 ] - [ -0.0026131100000000, 0.0007924300000000, 0.0004929700000000 ] - [ 0.0000629300000000, -0.0002091500000000, 0.0006081500000000 ] - [ -0.0001518300000000, 0.0004172200000000, -0.0004702600000000 ] - [ 0.0413638800000000, -0.0023014900000000, -0.0045826800000000 ] - [ -0.0004779000000000, -0.0000824600000000, -0.0002562600000000 ] - [ 0.0026222700000000, -0.0118352500000000, -0.0059729800000000 ] - [ -0.0001318500000000, 0.0005482700000000, -0.0005425200000000 ] - [ 0.0006957600000000, 0.0005774400000000, -0.0002090600000000 ] - [ -0.0006387100000000, 0.0004843900000000, -0.0002780000000000 ] - [ 0.0001753400000000, 0.0000236100000000, -0.0007152900000000 ] - [ -0.0046045300000000, -0.0001745100000000, -0.0016085400000000 ] - [ 0.0094512100000000, 0.0029028800000000, -0.0060284100000000 ] - [ -0.0024826600000000, -0.0006561600000000, -0.0022935000000000 ] - [ 0.0054138800000000, 0.0006506200000000, -0.0091642200000000 ] - [ -0.0001509900000000, 0.0001021800000000, -0.0004618900000000 ] - [ 0.0008158700000000, 0.0003333300000000, 0.0001120200000000 ] - [ -0.0045505800000000, -0.0004580200000000, -0.0000999900000000 ] - [ 0.0003098200000000, 0.0001991600000000, -0.0006904000000000 ] - [ -0.0006141600000000, 0.0001576200000000, -0.0012574000000000 ] - [ 0.0005338500000000, 0.0075902800000000, 0.0058860600000000 ] - [ -0.0155278600000000, -0.0040481400000000, -0.0134407400000000 ] - [ 0.0009692800000000, 0.0001480700000000, -0.0010460400000000 ] - [ -0.0006182800000000, 0.0000567000000000, -0.0006353200000000 ] - [ 0.0003105400000000, -0.0001261800000000, 0.0003817800000000 ] - [ -0.0027317600000000, -0.0034000700000000, 0.0026995800000000 ] - [ 0.0007240200000000, 0.0004256200000000, -0.0006897800000000 ] - [ -0.0002785200000000, -0.0002713400000000, -0.0001239800000000 ] - [ 0.0936179200000000, -0.0154816400000000, -0.0235527600000000 ] - [ -0.0019885500000000, -0.0015178500000000, -0.0011452000000000 ] - [ 0.0009890400000000, -0.0017124800000000, -0.0005313800000000 ] - [ -0.0001659600000000, 0.0005974700000000, -0.0004414300000000 ] - [ 0.0016792100000000, 0.0020317300000000, -0.0013715400000000 ] - [ -0.0022806300000000, -0.0004237900000000, 0.0001994400000000 ] - [ 0.0002682000000000, 0.0003787800000000, -0.0002877000000000 ] - [ -0.0015425000000000, -0.0007555500000000, 0.0000099100000000 ] - [ -0.0017013700000000, 0.0010951700000000, -0.0001662300000000 ] - [ 0.0008737600000000, 0.0001558500000000, -0.0010077300000000 ] - [ -0.0023449200000000, 0.0002958500000000, 0.0003821200000000 ] - [ 0.0001331200000000, 0.0001020400000000, -0.0001111500000000 ] - [ -0.0003942000000000, -0.0001214200000000, -0.0003476700000000 ] - [ 0.0696744600000000, 0.0465339600000000, 0.0121802700000000 ] - [ -0.0001749000000000, 0.0004968800000000, -0.0006290900000000 ] - [ -0.0024684900000000, -0.0077113700000000, 0.0002388900000000 ] - [ 0.0255319200000000, 0.0001096400000000, -0.0060644600000000 ] - [ -0.0007600700000000, 0.0018466600000000, 0.0016705200000000 ] - [ 0.0001719200000000, 0.0002920600000000, -0.0000087100000000 ] - [ -0.0000067500000000, -0.0004205300000000, 0.0007270300000000 ] - [ 0.0025796300000000, -0.0028610100000000, 0.0025845200000000 ] - [ -0.0006993000000000, 0.0022842900000000, -0.0018810600000000 ] - [ 0.0000607800000000, -0.0000112200000000, 0.0004966100000000 ] - [ 0.0001587400000000, -0.0023382300000000, -0.0058786200000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0165016900000000, -0.0293063100000000, -0.0433856000000000 ] - [ -0.0041898700000000, 0.0007156100000000, 0.0036114800000000 ] - [ -0.0007182400000000, -0.0002112400000000, -0.0006062900000000 ] - [ 0.0004458600000000, 0.0002677500000000, -0.0005929500000000 ] - [ 0.0031762000000000, -0.0019953300000000, 0.0047472800000000 ] - [ -0.0007402900000000, 0.0011369100000000, 0.0003153900000000 ] - [ -0.0003491000000000, -0.0003312700000000, -0.0001669300000000 ] - [ 0.0007492200000000, 0.0008303600000000, -0.0013269400000000 ] - [ 0.3254712500000000, 0.0126584000000000, 0.0262358200000000 ] - [ -0.0021813700000000, -0.0009941600000000, 0.0001364800000000 ] - [ 0.0031732400000000, -0.0053008400000000, -0.0028484300000000 ] - [ 0.0000808400000000, 0.0002220200000000, -0.0007789500000000 ] - [ 0.0031739600000000, 0.0000957600000000, -0.0006556300000000 ] - [ -0.0027612700000000, 0.0007274200000000, 0.0003078800000000 ] - [ 0.0001597300000000, -0.0004166600000000, -0.0005929800000000 ] - [ -0.0037010500000000, -0.0015906200000000, -0.0005467400000000 ] - [ 0.0017130000000000, -0.0183623400000000, -0.0053402000000000 ] - [ -0.0004859000000000, -0.0003031900000000, -0.0013220200000000 ] - [ 0.0094043800000000, -0.0051737000000000, -0.0135821400000000 ] - [ -0.0001334100000000, 0.0002808000000000, -0.0004409000000000 ] - [ 0.0002487100000000, 0.0003481000000000, -0.0002121700000000 ] - [ -0.0029962900000000, 0.0016906200000000, -0.0004163300000000 ] - [ 0.0003572700000000, -0.0002621700000000, -0.0010603500000000 ] - [ -0.0018217000000000, 0.0010890200000000, -0.0016831600000000 ] - [ 0.0351183800000000, 0.0261467100000000, 0.0147212900000000 ] - [ -0.0081702700000000, -0.0063907200000000, -0.0038644200000000 ] - [ 0.0008304400000000, -0.0015354000000000, -0.0025960900000000 ] - [ -0.0002383800000000, -0.0000783100000000, -0.0004878700000000 ] - [ 0.0029631000000000, 0.0015808700000000, 0.0005393800000000 ] - [ -0.0052794400000000, -0.0006980700000000, 0.0002898400000000 ] - [ 0.0006934600000000, 0.0000937900000000, -0.0001552300000000 ] - [ -0.0007926400000000, -0.0004736800000000, -0.0004894100000000 ] - [ -0.1094911900000000, 0.0214485600000000, -0.0367300400000000 ] - [ 0.0019474200000000, -0.0001413700000000, -0.0019954400000000 ] - [ -0.0001587700000000, 0.0007465600000000, 0.0009495100000000 ] - [ -0.0004095500000000, -0.0000415500000000, 0.0008014400000000 ] - [ -0.0023016100000000, -0.0000540100000000, -0.0021317700000000 ] - [ 0.0012417700000000, -0.0002015000000000, -0.0006615200000000 ] - [ 0.0001933800000000, 0.0003947200000000, 0.0004655100000000 ] - [ 0.0010607600000000, -0.0005599700000000, 0.0010092300000000 ] - [ -0.0199574000000000, 0.0154919500000000, 0.0055546000000000 ] - [ 0.0065385300000000, 0.0013011300000000, -0.0023245300000000 ] - [ 0.0000847500000000, 0.0003977000000000, 0.0006454100000000 ] - [ -0.0002745800000000, -0.0001254600000000, 0.0003336300000000 ] - [ -0.0027966200000000, 0.0000104600000000, -0.0018233100000000 ] - [ 0.0022760100000000, -0.0006339600000000, -0.0003277500000000 ] - [ 0.0002784600000000, 0.0000680300000000, -0.0004576400000000 ] - [ 0.0004898600000000, -0.0002736000000000, 0.0003049800000000 ] - [ -0.0414148700000000, 0.0015817900000000, 0.0043438100000000 ] - [ 0.0002803000000000, 0.0009201900000000, 0.0004185800000000 ] - [ -0.0023838400000000, 0.0109249900000000, 0.0061238700000000 ] - [ 0.0003251700000000, 0.0002889600000000, 0.0003683200000000 ] - [ -0.0004994600000000, 0.0002651900000000, 0.0003699400000000 ] - [ 0.0008335100000000, -0.0013052400000000, 0.0001195800000000 ] - [ -0.0003672500000000, 0.0008123000000000, 0.0005388800000000 ] - [ 0.0044255500000000, -0.0006908300000000, 0.0018094800000000 ] - [ -0.0095383700000000, -0.0030973300000000, 0.0062097000000000 ] - [ 0.0024335300000000, 0.0008450500000000, 0.0021788900000000 ] - [ -0.0053468800000000, -0.0008533400000000, 0.0090033600000000 ] - [ 0.0001924000000000, 0.0000898100000000, 0.0005590200000000 ] - [ -0.0007667700000000, -0.0001409900000000, -0.0002207700000000 ] - [ 0.0045952000000000, 0.0002968100000000, 0.0002116800000000 ] - [ -0.0003518500000000, -0.0000063900000000, 0.0007812500000000 ] - [ 0.0005775200000000, -0.0003613400000000, 0.0011710800000000 ] - [ -0.0002661800000000, -0.0077016500000000, -0.0061028100000000 ] - [ 0.0158055600000000, 0.0042731200000000, 0.0137385400000000 ] - [ -0.0012171700000000, -0.0003199600000000, 0.0013005800000000 ] - [ 0.0003444200000000, 0.0001137800000000, 0.0003584100000000 ] - [ -0.0005674600000000, 0.0002946000000000, -0.0001119000000000 ] - [ 0.0024585300000000, 0.0032455500000000, -0.0029901100000000 ] - [ -0.0004707900000000, -0.0002535200000000, 0.0004168700000000 ] - [ 0.0005493000000000, 0.0000969100000000, 0.0003939700000000 ] - [ -0.0968316900000000, 0.0173448800000000, 0.0265521400000000 ] - [ 0.0020429900000000, 0.0023478300000000, 0.0011631000000000 ] - [ -0.0010439700000000, 0.0008854400000000, 0.0005405800000000 ] - [ 0.0000966400000000, 0.0002383900000000, 0.0004107500000000 ] - [ -0.0017408700000000, -0.0011938300000000, 0.0013906700000000 ] - [ 0.0021953800000000, -0.0004002400000000, -0.0002202600000000 ] - [ -0.0002018500000000, 0.0004556700000000, 0.0002551700000000 ] - [ 0.0016318600000000, -0.0000855100000000, 0.0000292200000000 ] - [ 0.0016101200000000, -0.0013699300000000, 0.0003786600000000 ] - [ -0.0009572100000000, 0.0001033400000000, 0.0007835100000000 ] - [ 0.0024246400000000, -0.0005528300000000, -0.0005730500000000 ] - [ -0.0000431200000000, 0.0001629600000000, 0.0003161800000000 ] - [ 0.0004803600000000, 0.0003806100000000, 0.0001300300000000 ] - [ -0.0699160900000000, -0.0484315700000000, -0.0123896500000000 ] - [ 0.0000876000000000, -0.0002313000000000, 0.0008373100000000 ] - [ 0.0023847500000000, 0.0075535900000000, -0.0004786400000000 ] - [ -0.0257030200000000, 0.0002264900000000, 0.0061495300000000 ] - [ 0.0007626700000000, -0.0021196100000000, -0.0016202700000000 ] - [ -0.0001975900000000, 0.0000019100000000, 0.0000264500000000 ] - [ 0.0000041700000000, 0.0001212200000000, -0.0007394300000000 ] - [ -0.0025853500000000, 0.0025607400000000, -0.0025448900000000 ] - [ 0.0007055400000000, -0.0019760300000000, 0.0018287200000000 ] - [ -0.0000503300000000, -0.0002843400000000, -0.0005141700000000 ] - [ -0.0002050600000000, 0.0026558800000000, 0.0059327000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0112520100000000, -0.0094137000000000, -0.0001100200000000 ] - [ -0.0033925200000000, 0.0022426900000000, 0.0036240500000000 ] - [ 0.0013908100000000, 0.0015457200000000, 0.0003371100000000 ] - [ -0.0017904700000000, -0.0001242600000000, 0.0009723300000000 ] - [ 0.0018439400000000, -0.0032345900000000, -0.0048320300000000 ] - [ 0.0000497200000000, 0.0016903200000000, -0.0000003100000000 ] - [ 0.0005190600000000, 0.0014690700000000, -0.0010055100000000 ] - [ -0.0002025200000000, -0.0014968700000000, 0.0005737400000000 ] - [ -0.0091790800000000, -0.3592756300000000, -0.0734784800000000 ] - [ -0.0009937600000000, 0.0005240600000000, 0.0015175200000000 ] - [ -0.0052722700000000, 0.0157617400000000, 0.0050657600000000 ] - [ -0.0002244700000000, -0.0005101700000000, 0.0005835800000000 ] - [ -0.0000978200000000, -0.0009798400000000, -0.0006443800000000 ] - [ 0.0007206700000000, 0.0050946000000000, 0.0005029600000000 ] - [ -0.0004137300000000, 0.0006119500000000, -0.0000447100000000 ] - [ 0.0015915200000000, -0.0051622800000000, -0.0001476900000000 ] - [ 0.0090655300000000, 0.0457478900000000, -0.0157349600000000 ] - [ 0.0001433700000000, -0.0004300200000000, 0.0005492100000000 ] - [ -0.0128570400000000, 0.0453230900000000, 0.0411365600000000 ] - [ 0.0002517800000000, 0.0006651300000000, 0.0005543000000000 ] - [ 0.0001739000000000, 0.0004364400000000, -0.0000265000000000 ] - [ 0.0012564500000000, 0.0006064000000000, 0.0014172200000000 ] - [ -0.0000405300000000, -0.0003472400000000, 0.0002698200000000 ] - [ -0.0010159700000000, 0.0008758200000000, -0.0013195600000000 ] - [ -0.0004227100000000, 0.0330766100000000, 0.0306427300000000 ] - [ -0.0028997800000000, -0.0029867200000000, 0.0012344600000000 ] - [ -0.0031887700000000, 0.0062560200000000, 0.0076843100000000 ] - [ 0.0000382800000000, 0.0000747000000000, 0.0011108700000000 ] - [ -0.0026231600000000, 0.0018942000000000, -0.0022727400000000 ] - [ 0.0020551500000000, 0.0012299600000000, -0.0026404000000000 ] - [ -0.0011574300000000, -0.0009080500000000, -0.0006061200000000 ] - [ 0.0010361600000000, 0.0008038500000000, -0.0016730900000000 ] - [ -0.0209536100000000, 0.0537646400000000, -0.0082643400000000 ] - [ 0.0016152200000000, -0.0010995800000000, -0.0023447500000000 ] - [ 0.0003261900000000, -0.0035078600000000, -0.0015519000000000 ] - [ 0.0005888100000000, 0.0007053400000000, -0.0005676800000000 ] - [ 0.0002104400000000, 0.0020598400000000, 0.0006374400000000 ] - [ -0.0006271300000000, -0.0019929700000000, 0.0000331600000000 ] - [ 0.0003511900000000, -0.0005757600000000, 0.0006019200000000 ] - [ -0.0005977600000000, 0.0019036600000000, -0.0009554400000000 ] - [ -0.0084532000000000, 0.0049064600000000, -0.0022242000000000 ] - [ 0.0044210700000000, -0.0001489600000000, -0.0029504900000000 ] - [ -0.0014799600000000, -0.0019448600000000, -0.0021374600000000 ] - [ 0.0003288700000000, -0.0003519900000000, -0.0004148600000000 ] - [ -0.0000875800000000, -0.0016945700000000, 0.0045062500000000 ] - [ -0.0010253500000000, -0.0008340900000000, 0.0005856400000000 ] - [ 0.0001740200000000, -0.0003194900000000, 0.0021967100000000 ] - [ -0.0006288400000000, 0.0006113100000000, 0.0001008900000000 ] - [ -0.0018490600000000, 0.0434497900000000, 0.0060538200000000 ] - [ -0.0000888900000000, 0.0007415100000000, -0.0004747800000000 ] - [ 0.0049004700000000, -0.0239182900000000, -0.0054430900000000 ] - [ 0.0000898500000000, 0.0002363800000000, -0.0002816900000000 ] - [ 0.0000882500000000, 0.0003864200000000, 0.0000406500000000 ] - [ -0.0000842300000000, -0.0022945100000000, -0.0000002500000000 ] - [ -0.0000361200000000, 0.0004446900000000, -0.0005200000000000 ] - [ 0.0011029200000000, 0.0014532000000000, 0.0017538500000000 ] - [ 0.0006000600000000, -0.0133909000000000, -0.0047056800000000 ] - [ 0.0005018700000000, 0.0009336300000000, -0.0003970500000000 ] - [ 0.0102390800000000, 0.0010509700000000, -0.0220732600000000 ] - [ -0.0001575900000000, -0.0001783600000000, -0.0005138100000000 ] - [ 0.0002543800000000, -0.0009665700000000, 0.0005691300000000 ] - [ -0.0017738700000000, -0.0001630000000000, 0.0008318500000000 ] - [ 0.0001500100000000, 0.0005868000000000, 0.0000626800000000 ] - [ -0.0001809300000000, -0.0007282100000000, 0.0008872000000000 ] - [ 0.0035879400000000, -0.0042173500000000, -0.0043278200000000 ] - [ 0.0019882200000000, 0.0014790200000000, 0.0043598400000000 ] - [ 0.0025339100000000, 0.0004116900000000, -0.0029462800000000 ] - [ -0.0010314300000000, -0.0004175000000000, -0.0006242600000000 ] - [ 0.0000530300000000, -0.0016264600000000, 0.0001065700000000 ] - [ -0.0009917300000000, 0.0021840500000000, 0.0016648000000000 ] - [ 0.0004676800000000, 0.0010696000000000, -0.0002373900000000 ] - [ -0.0000385700000000, -0.0006781600000000, 0.0006426900000000 ] - [ -0.0214760200000000, 0.0652573600000000, 0.0234986900000000 ] - [ 0.0004514900000000, 0.0002489100000000, -0.0008687900000000 ] - [ 0.0017518300000000, -0.0049378200000000, -0.0009911100000000 ] - [ -0.0001530400000000, 0.0006488300000000, -0.0004515000000000 ] - [ 0.0003640300000000, 0.0006094300000000, 0.0008056000000000 ] - [ -0.0022296600000000, -0.0033372200000000, 0.0007167500000000 ] - [ 0.0003445700000000, 0.0002171100000000, 0.0000563200000000 ] - [ -0.0026459900000000, 0.0006580500000000, 0.0014993400000000 ] - [ 0.0014214100000000, -0.0030333200000000, 0.0001083600000000 ] - [ 0.0000157900000000, 0.0008856300000000, -0.0001075400000000 ] - [ 0.0004560200000000, 0.0020825500000000, -0.0010399100000000 ] - [ 0.0000535900000000, -0.0003450600000000, 0.0000864500000000 ] - [ 0.0002512500000000, -0.0007016600000000, -0.0006447500000000 ] - [ 0.0469444500000000, 0.1241229000000000, 0.0285637600000000 ] - [ -0.0000703700000000, 0.0007365500000000, -0.0002968900000000 ] - [ -0.0016654600000000, -0.0166336800000000, 0.0067610100000000 ] - [ -0.0062080500000000, -0.0111325300000000, -0.0032685500000000 ] - [ 0.0006768000000000, 0.0014613100000000, 0.0017409100000000 ] - [ -0.0000588600000000, 0.0026295300000000, -0.0000577600000000 ] - [ 0.0002898700000000, -0.0009671700000000, 0.0009817500000000 ] - [ -0.0000825600000000, -0.0005419100000000, -0.0005510800000000 ] - [ -0.0001573400000000, 0.0149140400000000, -0.0040085100000000 ] - [ 0.0001803700000000, 0.0003798700000000, 0.0002433900000000 ] - [ 0.0014419100000000, -0.0116121500000000, -0.0076946200000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0110825200000000, 0.0090279200000000, -0.0001574000000000 ] - [ 0.0036290600000000, -0.0020631100000000, -0.0034819300000000 ] - [ -0.0016328400000000, -0.0017619200000000, -0.0001741100000000 ] - [ 0.0015783400000000, 0.0003354000000000, -0.0011515800000000 ] - [ -0.0020808000000000, 0.0034934700000000, 0.0050357600000000 ] - [ -0.0002695300000000, -0.0018989300000000, -0.0001606500000000 ] - [ -0.0002929400000000, -0.0012631100000000, 0.0008359400000000 ] - [ 0.0004299500000000, 0.0012934800000000, -0.0004068800000000 ] - [ 0.0159851200000000, 0.3652299800000000, 0.0777765800000000 ] - [ 0.0009053100000000, -0.0006275600000000, -0.0013504800000000 ] - [ 0.0054128300000000, -0.0157364900000000, -0.0049139500000000 ] - [ 0.0003156400000000, 0.0004206400000000, -0.0007729200000000 ] - [ 0.0001910800000000, 0.0008938600000000, 0.0008201000000000 ] - [ -0.0006369800000000, -0.0050190400000000, -0.0006878800000000 ] - [ 0.0003266800000000, -0.0007110000000000, -0.0001408600000000 ] - [ -0.0016865800000000, 0.0052757500000000, 0.0003374400000000 ] - [ -0.0090229700000000, -0.0457816400000000, 0.0152482200000000 ] - [ -0.0002709400000000, 0.0007042500000000, -0.0005564500000000 ] - [ 0.0127951900000000, -0.0462291700000000, -0.0415615700000000 ] - [ -0.0001311800000000, -0.0003927600000000, -0.0005713000000000 ] - [ -0.0000512600000000, -0.0001630900000000, 0.0000347600000000 ] - [ -0.0011347900000000, -0.0008729000000000, -0.0014284300000000 ] - [ -0.0000809300000000, 0.0006204700000000, -0.0002861800000000 ] - [ 0.0008914500000000, -0.0011685800000000, 0.0013324900000000 ] - [ 0.0003173300000000, -0.0326904400000000, -0.0299093200000000 ] - [ 0.0029797800000000, 0.0026796000000000, -0.0015876900000000 ] - [ 0.0031283900000000, -0.0060074000000000, -0.0080706400000000 ] - [ -0.0001267900000000, -0.0003689000000000, -0.0007967000000000 ] - [ 0.0025618800000000, -0.0021905400000000, 0.0019754700000000 ] - [ -0.0021644400000000, -0.0009306600000000, 0.0029792200000000 ] - [ 0.0012485900000000, 0.0006169900000000, 0.0009273000000000 ] - [ -0.0009529800000000, -0.0005119100000000, 0.0013531300000000 ] - [ 0.0206282000000000, -0.0539604500000000, 0.0082891200000000 ] - [ -0.0013847900000000, 0.0014740900000000, 0.0018561100000000 ] - [ -0.0005546200000000, 0.0031597400000000, 0.0010685700000000 ] - [ -0.0008289100000000, -0.0003479400000000, 0.0010792100000000 ] - [ -0.0004503700000000, -0.0017160500000000, -0.0011429300000000 ] - [ 0.0003927100000000, 0.0016353800000000, 0.0004639100000000 ] - [ -0.0001194800000000, 0.0009400400000000, -0.0000971800000000 ] - [ 0.0008347400000000, -0.0022749800000000, 0.0004549300000000 ] - [ 0.0087873600000000, -0.0046756500000000, 0.0024393900000000 ] - [ -0.0040943300000000, 0.0000164100000000, 0.0028034200000000 ] - [ 0.0011506700000000, 0.0021027400000000, 0.0019879800000000 ] - [ -0.0006726100000000, 0.0002078300000000, 0.0005875600000000 ] - [ -0.0002487300000000, 0.0015512000000000, -0.0047246900000000 ] - [ 0.0006914900000000, 0.0009744900000000, -0.0004232700000000 ] - [ 0.0001653300000000, 0.0001740900000000, -0.0020348200000000 ] - [ 0.0009709300000000, -0.0004678100000000, -0.0002681000000000 ] - [ 0.0022159200000000, -0.0425999000000000, -0.0080216600000000 ] - [ -0.0001048900000000, 0.0000984700000000, 0.0006504600000000 ] - [ -0.0046519100000000, 0.0231186700000000, 0.0056482900000000 ] - [ 0.0001053500000000, 0.0006008200000000, 0.0001190200000000 ] - [ 0.0001051600000000, 0.0004504900000000, 0.0001312400000000 ] - [ 0.0002776600000000, 0.0014578300000000, -0.0001680100000000 ] - [ -0.0001595300000000, 0.0003963900000000, 0.0003597200000000 ] - [ -0.0013009300000000, -0.0022898000000000, -0.0016017000000000 ] - [ -0.0006278400000000, 0.0132700500000000, 0.0048123400000000 ] - [ -0.0005374200000000, -0.0007434100000000, 0.0003117500000000 ] - [ -0.0102734100000000, -0.0011884300000000, 0.0221525500000000 ] - [ 0.0002037400000000, 0.0003709700000000, 0.0006262000000000 ] - [ -0.0002130000000000, 0.0011648000000000, -0.0006805400000000 ] - [ 0.0018342700000000, -0.0000374700000000, -0.0007317600000000 ] - [ -0.0001963600000000, -0.0003958200000000, 0.0000469300000000 ] - [ 0.0001365100000000, 0.0005412500000000, -0.0009967200000000 ] - [ -0.0033085800000000, 0.0041554500000000, 0.0040895300000000 ] - [ -0.0016477300000000, -0.0012787300000000, -0.0040069000000000 ] - [ -0.0028199100000000, -0.0005865700000000, 0.0032396900000000 ] - [ 0.0007764100000000, 0.0005905600000000, 0.0003619400000000 ] - [ -0.0003232300000000, 0.0018054800000000, 0.0001533600000000 ] - [ 0.0007395300000000, -0.0023708900000000, -0.0019497000000000 ] - [ -0.0002044800000000, -0.0009035000000000, -0.0000294400000000 ] - [ 0.0003026100000000, 0.0005092000000000, -0.0003735500000000 ] - [ 0.0196020900000000, -0.0649694300000000, -0.0220504400000000 ] - [ -0.0003853400000000, 0.0005989200000000, 0.0009071500000000 ] - [ -0.0018323800000000, 0.0041354100000000, 0.0010199800000000 ] - [ 0.0000867300000000, 0.0001818200000000, 0.0004312600000000 ] - [ -0.0004393400000000, 0.0002110400000000, -0.0007836600000000 ] - [ 0.0021793400000000, 0.0025115500000000, -0.0007467300000000 ] - [ -0.0002780300000000, 0.0006163700000000, -0.0000790000000000 ] - [ 0.0027215200000000, -0.0014955000000000, -0.0014805500000000 ] - [ -0.0015048900000000, 0.0027887300000000, 0.0001065800000000 ] - [ -0.0001059200000000, -0.0006269500000000, -0.0001010800000000 ] - [ -0.0003694400000000, -0.0023562200000000, 0.0008258800000000 ] - [ 0.0000355700000000, 0.0006086700000000, 0.0001269700000000 ] - [ -0.0001639700000000, 0.0009712300000000, 0.0004380100000000 ] - [ -0.0517013600000000, -0.1332589100000000, -0.0317775400000000 ] - [ -0.0000143700000000, -0.0004814200000000, 0.0005202400000000 ] - [ 0.0015803200000000, 0.0165248200000000, -0.0069842700000000 ] - [ 0.0062467600000000, 0.0114792600000000, 0.0032585300000000 ] - [ -0.0006732800000000, -0.0017691100000000, -0.0017253700000000 ] - [ 0.0000538700000000, -0.0023418300000000, 0.0000817700000000 ] - [ -0.0002970400000000, 0.0006757000000000, -0.0010163400000000 ] - [ 0.0000673900000000, 0.0002682800000000, 0.0005663700000000 ] - [ 0.0001171400000000, -0.0146792900000000, 0.0040264400000000 ] - [ -0.0001735500000000, -0.0006812600000000, -0.0002737400000000 ] - [ -0.0014255100000000, 0.0119564200000000, 0.0077378000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0256390000000000, 0.0129675100000000, 0.0339012700000000 ] - [ -0.0017690600000000, 0.0032142600000000, 0.0035528600000000 ] - [ 0.0024023700000000, -0.0003545400000000, 0.0032578900000000 ] - [ -0.0029057300000000, -0.0002890700000000, 0.0031824800000000 ] - [ -0.0018059200000000, -0.0046530300000000, 0.0019130700000000 ] - [ 0.0009619700000000, -0.0021374800000000, -0.0029948900000000 ] - [ -0.0001519300000000, -0.0019399600000000, 0.0034992600000000 ] - [ 0.0008287600000000, -0.0009946400000000, 0.0026880300000000 ] - [ -0.0314619100000000, -0.0776334900000000, -0.2828886800000000 ] - [ 0.0000002300000000, 0.0013870700000000, 0.0038561600000000 ] - [ 0.0030041100000000, -0.0049348500000000, 0.0036641600000000 ] - [ -0.0006496800000000, -0.0007256200000000, 0.0037935400000000 ] - [ 0.0008021700000000, -0.0007825000000000, 0.0047907100000000 ] - [ 0.0004422700000000, 0.0006449700000000, -0.0038094100000000 ] - [ 0.0004653000000000, -0.0000949000000000, 0.0043320300000000 ] - [ -0.0006575500000000, 0.0002893500000000, -0.0041002500000000 ] - [ 0.0026928200000000, -0.0454035200000000, -0.0237620600000000 ] - [ 0.0011056700000000, 0.0001367200000000, 0.0047659300000000 ] - [ 0.0021869000000000, 0.0245980500000000, 0.0125686900000000 ] - [ 0.0009929800000000, 0.0003204800000000, 0.0035753500000000 ] - [ -0.0009260600000000, -0.0007627600000000, 0.0035301800000000 ] - [ -0.0005829200000000, -0.0003700200000000, -0.0067784200000000 ] - [ -0.0014377900000000, 0.0007455300000000, 0.0051604600000000 ] - [ -0.0014472800000000, -0.0005471400000000, -0.0049609900000000 ] - [ 0.0045442700000000, 0.0411929800000000, 0.0037390900000000 ] - [ 0.0029477800000000, 0.0025974200000000, 0.0054572900000000 ] - [ -0.0020998600000000, 0.0024005100000000, 0.0066915400000000 ] - [ 0.0003453900000000, -0.0003331300000000, 0.0036094300000000 ] - [ -0.0000876500000000, -0.0023200700000000, 0.0010156300000000 ] - [ 0.0000528000000000, -0.0025272100000000, -0.0049734300000000 ] - [ 0.0005208200000000, -0.0001526200000000, 0.0052524300000000 ] - [ -0.0014018200000000, -0.0020179900000000, 0.0008068500000000 ] - [ 0.0387468400000000, -0.0086974600000000, 0.0679403200000000 ] - [ 0.0011598400000000, -0.0011931100000000, -0.0028256700000000 ] - [ -0.0028009900000000, 0.0012528000000000, -0.0032556500000000 ] - [ 0.0014779200000000, 0.0008705500000000, -0.0026915300000000 ] - [ -0.0004444500000000, 0.0018827900000000, -0.0028436200000000 ] - [ -0.0011643500000000, 0.0003409000000000, 0.0034818500000000 ] - [ -0.0010140500000000, 0.0011331300000000, -0.0029197400000000 ] - [ -0.0011611100000000, 0.0001443400000000, -0.0007834200000000 ] - [ 0.0009251000000000, -0.0126406300000000, -0.0067808000000000 ] - [ 0.0011014900000000, -0.0021069700000000, -0.0025513600000000 ] - [ -0.0013837500000000, -0.0004775900000000, -0.0033165100000000 ] - [ 0.0008549000000000, -0.0000005000000000, -0.0014054900000000 ] - [ -0.0002249400000000, 0.0017486600000000, 0.0013230700000000 ] - [ -0.0006204400000000, 0.0019944900000000, 0.0015125100000000 ] - [ 0.0001774300000000, 0.0010917200000000, -0.0039143700000000 ] - [ 0.0003294800000000, 0.0010574400000000, -0.0015472200000000 ] - [ -0.0022929500000000, 0.0113276800000000, 0.0596069600000000 ] - [ -0.0006232500000000, 0.0003831500000000, -0.0026645500000000 ] - [ 0.0003606900000000, -0.0063946400000000, -0.0001237600000000 ] - [ -0.0002992900000000, 0.0002741700000000, -0.0025693900000000 ] - [ 0.0005113900000000, 0.0013748400000000, -0.0028800700000000 ] - [ 0.0008156800000000, -0.0006284400000000, 0.0029529200000000 ] - [ 0.0004558000000000, -0.0003230800000000, -0.0033682200000000 ] - [ 0.0009626200000000, 0.0003412000000000, 0.0049301200000000 ] - [ -0.0098687100000000, 0.0018905800000000, 0.0239874600000000 ] - [ -0.0019124400000000, -0.0001345500000000, -0.0048372300000000 ] - [ 0.0006170300000000, -0.0056112200000000, -0.0062587400000000 ] - [ -0.0008192600000000, 0.0001296400000000, -0.0031795300000000 ] - [ 0.0006619400000000, 0.0000858100000000, -0.0024662300000000 ] - [ -0.0004914800000000, 0.0015770300000000, 0.0055268600000000 ] - [ 0.0010190200000000, 0.0000306900000000, -0.0043605600000000 ] - [ 0.0013084000000000, -0.0000809000000000, 0.0021019900000000 ] - [ 0.0011409100000000, -0.0066128200000000, -0.0012751200000000 ] - [ -0.0086609700000000, 0.0008993200000000, -0.0097339400000000 ] - [ 0.0025808900000000, -0.0002453000000000, -0.0034559600000000 ] - [ -0.0020969800000000, 0.0000978900000000, -0.0025111900000000 ] - [ -0.0009207300000000, -0.0000748600000000, 0.0012537400000000 ] - [ 0.0015311800000000, 0.0032207400000000, 0.0010134800000000 ] - [ 0.0000784900000000, 0.0002619600000000, -0.0029756100000000 ] - [ 0.0003225100000000, 0.0002547200000000, -0.0013033300000000 ] - [ -0.0261373700000000, 0.0203175200000000, 0.0684793000000000 ] - [ -0.0009817000000000, -0.0018921000000000, -0.0029458400000000 ] - [ 0.0015544100000000, 0.0001232400000000, -0.0023674000000000 ] - [ -0.0003997000000000, 0.0010480500000000, -0.0021547900000000 ] - [ 0.0001832000000000, 0.0017159100000000, -0.0018689700000000 ] - [ -0.0009693400000000, 0.0002965900000000, 0.0030712500000000 ] - [ 0.0000669700000000, 0.0012576700000000, -0.0026012100000000 ] - [ 0.0035591400000000, 0.0001340300000000, -0.0007660500000000 ] - [ 0.0007284200000000, 0.0000080700000000, 0.0032650700000000 ] - [ 0.0005672800000000, -0.0010785400000000, -0.0034469200000000 ] - [ 0.0016421000000000, -0.0021649100000000, 0.0030785600000000 ] - [ 0.0003483400000000, 0.0015023200000000, -0.0024021700000000 ] - [ -0.0002281700000000, -0.0015790500000000, -0.0023531400000000 ] - [ 0.0097464000000000, 0.0306420300000000, 0.0529175100000000 ] - [ -0.0004465800000000, 0.0017291100000000, -0.0028047200000000 ] - [ 0.0016614700000000, 0.0175006200000000, -0.0042641600000000 ] - [ -0.0076413600000000, -0.0044343500000000, -0.0081114500000000 ] - [ 0.0004588800000000, 0.0030730600000000, 0.0045542400000000 ] - [ -0.0024944400000000, -0.0005585400000000, 0.0001261300000000 ] - [ 0.0001527500000000, -0.0002173700000000, 0.0040963800000000 ] - [ 0.0011856200000000, -0.0027074300000000, 0.0033608700000000 ] - [ 0.0015250100000000, 0.0029014300000000, -0.0080348400000000 ] - [ 0.0002410900000000, -0.0001071900000000, 0.0033870100000000 ] - [ -0.0072123600000000, 0.0025253300000000, 0.0166166800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0249534200000000, -0.0131066200000000, -0.0338821400000000 ] - [ 0.0020036600000000, -0.0030082400000000, -0.0033991600000000 ] - [ -0.0026274900000000, 0.0001345700000000, -0.0030749100000000 ] - [ 0.0026789400000000, 0.0004958400000000, -0.0033478800000000 ] - [ 0.0015537200000000, 0.0048233900000000, -0.0017433500000000 ] - [ -0.0011828700000000, 0.0019282400000000, 0.0028151300000000 ] - [ 0.0003804400000000, 0.0021483300000000, -0.0036614500000000 ] - [ -0.0006052800000000, 0.0007909200000000, -0.0025230100000000 ] - [ 0.0291506800000000, 0.0735106000000000, 0.2837464500000000 ] - [ -0.0000862100000000, -0.0014804100000000, -0.0036781800000000 ] - [ -0.0029078100000000, 0.0050442400000000, -0.0034367500000000 ] - [ 0.0007374900000000, 0.0006306700000000, -0.0039701900000000 ] - [ -0.0006986200000000, 0.0006823200000000, -0.0045945700000000 ] - [ -0.0003501300000000, -0.0005460100000000, 0.0036265100000000 ] - [ -0.0005526800000000, 0.0000010700000000, -0.0045047100000000 ] - [ 0.0005643300000000, -0.0001952600000000, 0.0042866100000000 ] - [ -0.0027665000000000, 0.0451405000000000, 0.0236736800000000 ] - [ -0.0012297700000000, 0.0001382000000000, -0.0047574200000000 ] - [ -0.0021549500000000, -0.0251123000000000, -0.0123969100000000 ] - [ -0.0008696700000000, -0.0000485900000000, -0.0035823500000000 ] - [ 0.0010473300000000, 0.0010278600000000, -0.0035179200000000 ] - [ 0.0007107700000000, 0.0000911700000000, 0.0067767000000000 ] - [ 0.0013115900000000, -0.0004679800000000, -0.0051582000000000 ] - [ 0.0013229400000000, 0.0002757600000000, 0.0049710900000000 ] - [ -0.0045685000000000, -0.0406642900000000, -0.0034224800000000 ] - [ -0.0028545700000000, -0.0028924800000000, -0.0057789800000000 ] - [ 0.0020250700000000, -0.0021251200000000, -0.0070314100000000 ] - [ -0.0004317700000000, 0.0000362000000000, -0.0032801400000000 ] - [ 0.0000066000000000, 0.0020144500000000, -0.0013396800000000 ] - [ -0.0001450600000000, 0.0028124300000000, 0.0052734700000000 ] - [ -0.0004298500000000, -0.0001360900000000, -0.0049229600000000 ] - [ 0.0014847800000000, 0.0023168000000000, -0.0011262400000000 ] - [ -0.0360801800000000, 0.0079473100000000, -0.0662586200000000 ] - [ -0.0009292800000000, 0.0015590100000000, 0.0023310300000000 ] - [ 0.0025629300000000, -0.0016140300000000, 0.0027375500000000 ] - [ -0.0017106700000000, -0.0005079300000000, 0.0031911600000000 ] - [ 0.0002119100000000, -0.0015024200000000, 0.0023315100000000 ] - [ 0.0009266200000000, -0.0007032100000000, -0.0029739600000000 ] - [ 0.0012429700000000, -0.0007707200000000, 0.0034165000000000 ] - [ 0.0014034400000000, -0.0005056900000000, 0.0002825800000000 ] - [ -0.0006083500000000, 0.0127733100000000, 0.0069687300000000 ] - [ -0.0007734900000000, 0.0019591700000000, 0.0023957800000000 ] - [ 0.0010472600000000, 0.0006306900000000, 0.0031478600000000 ] - [ -0.0011941900000000, -0.0001424900000000, 0.0015708600000000 ] - [ -0.0001148000000000, -0.0018803200000000, -0.0014816100000000 ] - [ 0.0002831000000000, -0.0018456000000000, -0.0013370000000000 ] - [ 0.0001591300000000, -0.0012386700000000, 0.0040733100000000 ] - [ 0.0000123900000000, -0.0009157500000000, 0.0013780400000000 ] - [ 0.0033511500000000, -0.0095124100000000, -0.0637318300000000 ] - [ 0.0004273800000000, 0.0004551600000000, 0.0028324600000000 ] - [ -0.0001194300000000, 0.0054638700000000, 0.0002409200000000 ] - [ 0.0004936900000000, 0.0005643400000000, 0.0024000900000000 ] - [ -0.0003180300000000, -0.0005288600000000, 0.0030406900000000 ] - [ -0.0006219200000000, -0.0002094700000000, -0.0031200800000000 ] - [ -0.0006495900000000, 0.0011588700000000, 0.0031963700000000 ] - [ -0.0011568600000000, -0.0011794600000000, -0.0047670100000000 ] - [ 0.0097968500000000, -0.0021586800000000, -0.0238901800000000 ] - [ 0.0018715800000000, 0.0003248700000000, 0.0047367900000000 ] - [ -0.0005562200000000, 0.0054713100000000, 0.0061134000000000 ] - [ 0.0008624100000000, 0.0000627800000000, 0.0032811900000000 ] - [ -0.0006175200000000, 0.0001100600000000, 0.0023600600000000 ] - [ 0.0005327100000000, -0.0017700800000000, -0.0054137700000000 ] - [ -0.0010620200000000, 0.0001611100000000, 0.0044576200000000 ] - [ -0.0013523600000000, -0.0001135900000000, -0.0022100800000000 ] - [ -0.0008623600000000, 0.0065101300000000, 0.0010512500000000 ] - [ 0.0089608600000000, -0.0006810000000000, 0.0100627300000000 ] - [ -0.0028464400000000, 0.0000759900000000, 0.0037256200000000 ] - [ 0.0018293400000000, 0.0000743800000000, 0.0022363900000000 ] - [ 0.0006506700000000, 0.0002459600000000, -0.0009783700000000 ] - [ -0.0017774200000000, -0.0033815900000000, -0.0012687200000000 ] - [ 0.0001861900000000, -0.0000920800000000, 0.0027068300000000 ] - [ -0.0000589400000000, -0.0004280600000000, 0.0015690100000000 ] - [ 0.0243184800000000, -0.0195179800000000, -0.0671495200000000 ] - [ 0.0010416800000000, 0.0027271400000000, 0.0029716200000000 ] - [ -0.0016236600000000, -0.0009346600000000, 0.0023774700000000 ] - [ 0.0003320800000000, -0.0002126100000000, 0.0021264500000000 ] - [ -0.0002578700000000, -0.0008766700000000, 0.0018913900000000 ] - [ 0.0008948300000000, -0.0011298400000000, -0.0030872000000000 ] - [ 0.0000013100000000, -0.0004255500000000, 0.0025722000000000 ] - [ -0.0034861100000000, -0.0009722700000000, 0.0007904600000000 ] - [ -0.0008155600000000, -0.0002708100000000, -0.0030505200000000 ] - [ -0.0006565900000000, 0.0013356900000000, 0.0032250100000000 ] - [ -0.0015580200000000, 0.0019097900000000, -0.0032972400000000 ] - [ -0.0002576300000000, -0.0012369900000000, 0.0026098000000000 ] - [ 0.0003153200000000, 0.0018414600000000, 0.0021409000000000 ] - [ -0.0096658400000000, -0.0308039000000000, -0.0524867500000000 ] - [ 0.0003609200000000, -0.0014677000000000, 0.0030185900000000 ] - [ -0.0017423300000000, -0.0176911900000000, 0.0040470900000000 ] - [ 0.0076470800000000, 0.0047190400000000, 0.0080461200000000 ] - [ -0.0004510300000000, -0.0033515200000000, -0.0045164800000000 ] - [ 0.0024818400000000, 0.0008548200000000, -0.0000956500000000 ] - [ -0.0001583500000000, -0.0000812300000000, -0.0041156900000000 ] - [ -0.0011921600000000, 0.0024156400000000, -0.0033398500000000 ] - [ -0.0015338900000000, -0.0025879100000000, 0.0079851100000000 ] - [ -0.0002331000000000, -0.0001894200000000, -0.0034079500000000 ] - [ 0.0072729000000000, -0.0021797000000000, -0.0166991500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028794100000000, 0.0013192800000000, 0.0026470500000000 ] - [ 0.0024801400000000, 0.0000181300000000, -0.0019599200000000 ] - [ 0.0000415800000000, 0.0006533500000000, -0.0017044900000000 ] - [ 0.0002743000000000, 0.0004073300000000, -0.0008772500000000 ] - [ 0.0001907900000000, 0.0001440600000000, -0.0003225800000000 ] - [ -0.0021631300000000, 0.0006463100000000, 0.0022643700000000 ] - [ -0.0002199600000000, 0.0002486500000000, -0.0022667200000000 ] - [ 0.0006357800000000, -0.0003669500000000, 0.0006134600000000 ] - [ -0.0017374600000000, 0.0091146400000000, 0.0025783900000000 ] - [ 0.0003820700000000, -0.0002549000000000, -0.0010798300000000 ] - [ -0.0092843200000000, 0.0128456500000000, 0.0022494500000000 ] - [ 0.0002395300000000, 0.0001441500000000, -0.0010224300000000 ] - [ -0.0001433700000000, 0.0000654300000000, -0.0008985900000000 ] - [ 0.0031096000000000, -0.0011183200000000, 0.0005680500000000 ] - [ -0.0004653200000000, -0.0000676700000000, -0.0014664900000000 ] - [ 0.0017163100000000, -0.0009250100000000, 0.0014612700000000 ] - [ -0.1868929300000000, -0.0308200400000000, 0.1323282700000000 ] - [ -0.0003068400000000, 0.0002420100000000, -0.0010053500000000 ] - [ 0.0002223700000000, 0.0014046600000000, 0.0005687300000000 ] - [ -0.0002135300000000, 0.0000454800000000, -0.0011034800000000 ] - [ 0.0003902200000000, 0.0002460900000000, -0.0012251600000000 ] - [ 0.0004266900000000, 0.0006436600000000, 0.0012978200000000 ] - [ 0.0002590800000000, 0.0000334900000000, -0.0012538400000000 ] - [ 0.0059204700000000, 0.0006948000000000, 0.0034667300000000 ] - [ 0.0065152300000000, 0.0062114900000000, -0.0182096100000000 ] - [ 0.0002640400000000, -0.0000048700000000, -0.0010781100000000 ] - [ -0.0013564100000000, 0.0027224100000000, -0.0003734400000000 ] - [ -0.0001904700000000, 0.0001853400000000, -0.0008686100000000 ] - [ -0.0000855400000000, -0.0004849700000000, -0.0010889900000000 ] - [ 0.0007399700000000, 0.0000586600000000, 0.0008194800000000 ] - [ -0.0008757100000000, -0.0006880000000000, -0.0008416500000000 ] - [ 0.0020460200000000, 0.0001084900000000, -0.0013959100000000 ] - [ 0.0020106900000000, -0.0010656500000000, 0.0011354400000000 ] - [ -0.0007655400000000, 0.0005789300000000, 0.0009305700000000 ] - [ 0.0066888900000000, -0.0043338800000000, 0.0035469400000000 ] - [ -0.0004486700000000, 0.0000082600000000, 0.0009651300000000 ] - [ 0.0000305500000000, 0.0001228200000000, 0.0004197400000000 ] - [ -0.0006159800000000, -0.0013170200000000, -0.0016989900000000 ] - [ 0.0006868100000000, -0.0000554300000000, 0.0013901000000000 ] - [ -0.0006195300000000, -0.0000990300000000, -0.0006515800000000 ] - [ 0.0036848400000000, -0.0043622600000000, 0.0045086000000000 ] - [ -0.0010718800000000, -0.0003619100000000, 0.0004366600000000 ] - [ -0.0000931800000000, -0.0005651700000000, 0.0004605500000000 ] - [ -0.0004009600000000, -0.0003752700000000, 0.0005786400000000 ] - [ -0.0002154900000000, 0.0004567400000000, 0.0002796300000000 ] - [ -0.0002315900000000, -0.0004214600000000, -0.0005119800000000 ] - [ 0.0009682700000000, 0.0005858900000000, 0.0014650400000000 ] - [ -0.0006060900000000, 0.0004233000000000, 0.0002168000000000 ] - [ 0.0491410500000000, 0.0037423500000000, -0.0083720200000000 ] - [ -0.0000347600000000, 0.0003036500000000, 0.0008538500000000 ] - [ 0.0030224900000000, -0.0041855400000000, -0.0033644700000000 ] - [ 0.0001928300000000, 0.0004695100000000, 0.0005369900000000 ] - [ -0.0000140300000000, 0.0002988100000000, 0.0008156900000000 ] - [ -0.0008934300000000, -0.0007045100000000, -0.0011502900000000 ] - [ -0.0001788500000000, 0.0006128300000000, 0.0008710900000000 ] - [ -0.0025757500000000, -0.0007276100000000, -0.0011207900000000 ] - [ 0.0559328200000000, -0.0199676300000000, -0.0487530700000000 ] - [ 0.0001382800000000, 0.0000014300000000, 0.0008207200000000 ] - [ 0.0002144500000000, -0.0012623500000000, -0.0013269300000000 ] - [ 0.0002813100000000, 0.0000218900000000, 0.0010606100000000 ] - [ -0.0001521600000000, 0.0002687900000000, 0.0009372400000000 ] - [ -0.0005210900000000, -0.0003413800000000, -0.0011343700000000 ] - [ -0.0001120800000000, 0.0002315900000000, 0.0011298000000000 ] - [ -0.0022294400000000, 0.0004359600000000, -0.0012388900000000 ] - [ -0.0016643500000000, 0.0004384400000000, 0.0010019000000000 ] - [ 0.0012690300000000, -0.0003080900000000, 0.0003416900000000 ] - [ -0.0002745500000000, -0.0006355600000000, 0.0005697300000000 ] - [ 0.0006840900000000, -0.0000081100000000, 0.0011041000000000 ] - [ 0.0014277900000000, 0.0009178000000000, 0.0004924500000000 ] - [ -0.0006426400000000, -0.0005161100000000, -0.0001827700000000 ] - [ 0.0001868300000000, 0.0002045500000000, -0.0001042100000000 ] - [ -0.0002793500000000, 0.0001310800000000, 0.0011148200000000 ] - [ -0.0007208300000000, -0.0054913700000000, 0.0000512900000000 ] - [ 0.0001634500000000, 0.0006519300000000, 0.0005962800000000 ] - [ -0.0003990700000000, -0.0040489400000000, 0.0015587000000000 ] - [ -0.0000101800000000, 0.0001032200000000, 0.0005424900000000 ] - [ 0.0000464100000000, 0.0006089000000000, 0.0004979900000000 ] - [ -0.0013012800000000, 0.0000529200000000, -0.0004307700000000 ] - [ 0.0001863700000000, 0.0003683300000000, 0.0006308000000000 ] - [ -0.0016153700000000, 0.0009116200000000, 0.0002294700000000 ] - [ -0.0038731600000000, 0.0001058500000000, -0.0010134500000000 ] - [ -0.0001519000000000, 0.0003829800000000, 0.0007044300000000 ] - [ -0.0001521800000000, 0.0001001800000000, -0.0007684900000000 ] - [ -0.0000151900000000, -0.0002936700000000, 0.0009007200000000 ] - [ 0.0000837800000000, 0.0006283300000000, 0.0006034700000000 ] - [ 0.0007046200000000, -0.0003936800000000, -0.0026353900000000 ] - [ 0.0000233900000000, -0.0002614900000000, 0.0007389200000000 ] - [ 0.0714159100000000, 0.0441412000000000, -0.0643236300000000 ] - [ 0.0029047200000000, 0.0014011000000000, 0.0005600000000000 ] - [ -0.0005580000000000, -0.0006427700000000, -0.0018139400000000 ] - [ 0.0022893400000000, 0.0016565500000000, -0.0010953300000000 ] - [ -0.0000637700000000, 0.0000490200000000, -0.0008425700000000 ] - [ -0.0001484800000000, 0.0001004800000000, -0.0004853400000000 ] - [ 0.0025206200000000, -0.0076699300000000, -0.0020959400000000 ] - [ 0.0000829600000000, -0.0003228200000000, -0.0009505000000000 ] - [ -0.0023716200000000, -0.0042514400000000, -0.0003540300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030732800000000, -0.0015217700000000, -0.0028142200000000 ] - [ -0.0022339700000000, 0.0001930500000000, 0.0021255900000000 ] - [ -0.0002706100000000, -0.0008499900000000, 0.0018559900000000 ] - [ -0.0005135500000000, -0.0001966100000000, 0.0007090500000000 ] - [ -0.0004072900000000, 0.0000579600000000, 0.0004900900000000 ] - [ 0.0018982400000000, -0.0008399500000000, -0.0023909300000000 ] - [ 0.0004220000000000, -0.0000443600000000, 0.0020954200000000 ] - [ -0.0003886000000000, 0.0001533600000000, -0.0004587100000000 ] - [ 0.0018110500000000, -0.0089725100000000, -0.0028814800000000 ] - [ -0.0004695900000000, 0.0001595400000000, 0.0012553300000000 ] - [ 0.0095021600000000, -0.0128050000000000, -0.0020926100000000 ] - [ -0.0001520900000000, -0.0002384600000000, 0.0008397500000000 ] - [ 0.0002334300000000, -0.0001596500000000, 0.0010743800000000 ] - [ -0.0030127500000000, 0.0012731400000000, -0.0007249400000000 ] - [ 0.0003775700000000, -0.0000268300000000, 0.0012823700000000 ] - [ -0.0018036200000000, 0.0009819000000000, -0.0013085200000000 ] - [ 0.1868377900000000, 0.0286315200000000, -0.1324068900000000 ] - [ 0.0001826800000000, 0.0000326300000000, 0.0010099800000000 ] - [ -0.0000991000000000, -0.0016580200000000, -0.0005575800000000 ] - [ 0.0003348900000000, 0.0002286300000000, 0.0010896300000000 ] - [ -0.0002655200000000, 0.0000256500000000, 0.0012286600000000 ] - [ -0.0003041100000000, -0.0009055800000000, -0.0012994200000000 ] - [ -0.0003821200000000, 0.0002391700000000, 0.0012428900000000 ] - [ -0.0060458000000000, -0.0009776800000000, -0.0034802700000000 ] - [ -0.0062363400000000, -0.0057957600000000, 0.0185680000000000 ] - [ -0.0001832700000000, -0.0002932600000000, 0.0007522700000000 ] - [ 0.0012754100000000, -0.0024189900000000, 0.0000777500000000 ] - [ 0.0001012200000000, -0.0004765500000000, 0.0011878900000000 ] - [ -0.0000049800000000, 0.0001897700000000, 0.0007582600000000 ] - [ -0.0008195700000000, 0.0002444500000000, -0.0004829800000000 ] - [ 0.0009714500000000, 0.0003953100000000, 0.0011660900000000 ] - [ -0.0019630700000000, 0.0001771800000000, 0.0010254100000000 ] - [ -0.0017452000000000, 0.0006905200000000, -0.0005913300000000 ] - [ 0.0009929500000000, -0.0002123700000000, -0.0014256400000000 ] - [ -0.0069495400000000, 0.0039533800000000, -0.0040291100000000 ] - [ 0.0002175400000000, 0.0003541900000000, -0.0004616700000000 ] - [ -0.0002671300000000, 0.0002431000000000, -0.0009189500000000 ] - [ 0.0003965800000000, 0.0009179200000000, 0.0021597800000000 ] - [ -0.0004498800000000, 0.0004174800000000, -0.0008846400000000 ] - [ 0.0008411800000000, -0.0002570200000000, 0.0001643700000000 ] - [ -0.0033250900000000, 0.0044685900000000, -0.0043103900000000 ] - [ 0.0014021200000000, 0.0002123100000000, -0.0006134000000000 ] - [ -0.0002535300000000, 0.0006967600000000, -0.0006272800000000 ] - [ 0.0000669100000000, 0.0002262200000000, -0.0004070400000000 ] - [ -0.0001282900000000, -0.0005958200000000, -0.0004414500000000 ] - [ -0.0001052300000000, 0.0005562800000000, 0.0006661000000000 ] - [ -0.0006215100000000, -0.0007284100000000, -0.0013116600000000 ] - [ 0.0009370700000000, -0.0002729600000000, -0.0003715800000000 ] - [ -0.0493087200000000, -0.0033739400000000, 0.0083952100000000 ] - [ -0.0001602000000000, 0.0005345100000000, -0.0006822800000000 ] - [ -0.0028411200000000, 0.0033594300000000, 0.0035259300000000 ] - [ 0.0000021900000000, 0.0003679900000000, -0.0007026500000000 ] - [ 0.0002073100000000, 0.0005408500000000, -0.0006449300000000 ] - [ 0.0010890800000000, -0.0001544800000000, 0.0009817200000000 ] - [ -0.0000157700000000, 0.0002269500000000, -0.0010339900000000 ] - [ 0.0023767000000000, -0.0000842800000000, 0.0012981500000000 ] - [ -0.0553243000000000, 0.0199317400000000, 0.0492848300000000 ] - [ -0.0001809100000000, 0.0001908300000000, -0.0009240600000000 ] - [ -0.0001715100000000, 0.0010417200000000, 0.0012000200000000 ] - [ -0.0002360500000000, 0.0001685800000000, -0.0009512300000000 ] - [ 0.0001963200000000, -0.0000758500000000, -0.0010373000000000 ] - [ 0.0005618000000000, 0.0001485000000000, 0.0012286600000000 ] - [ 0.0000653400000000, -0.0000393000000000, -0.0010243800000000 ] - [ 0.0021833900000000, -0.0006261000000000, 0.0011629500000000 ] - [ 0.0018502600000000, -0.0006194200000000, -0.0012308700000000 ] - [ -0.0009849600000000, 0.0004794600000000, -0.0000672700000000 ] - [ 0.0000206500000000, 0.0004664400000000, -0.0003110500000000 ] - [ -0.0009492700000000, 0.0001742500000000, -0.0013683800000000 ] - [ -0.0016637700000000, -0.0007387700000000, -0.0002259300000000 ] - [ 0.0003708200000000, 0.0003407800000000, -0.0000919600000000 ] - [ 0.0000622600000000, -0.0000319000000000, -0.0001614300000000 ] - [ 0.0005611400000000, -0.0003049100000000, -0.0008267000000000 ] - [ 0.0007113500000000, 0.0046352500000000, -0.0000773400000000 ] - [ -0.0000927100000000, 0.0001834700000000, -0.0005701000000000 ] - [ 0.0003520200000000, 0.0032719900000000, -0.0015665800000000 ] - [ -0.0000572700000000, 0.0007290600000000, -0.0005655300000000 ] - [ -0.0001123700000000, 0.0002252200000000, -0.0004702100000000 ] - [ 0.0012137900000000, -0.0009025000000000, 0.0003921000000000 ] - [ -0.0001225400000000, 0.0004650900000000, -0.0006543200000000 ] - [ 0.0016915800000000, -0.0017286300000000, -0.0001857100000000 ] - [ 0.0038072400000000, -0.0003969100000000, 0.0012154600000000 ] - [ 0.0000651000000000, -0.0001218400000000, -0.0009150500000000 ] - [ 0.0002482200000000, -0.0003531100000000, 0.0005568500000000 ] - [ 0.0001034100000000, 0.0005540400000000, -0.0006863500000000 ] - [ 0.0000048100000000, -0.0003644700000000, -0.0008134500000000 ] - [ -0.0006606500000000, 0.0000844600000000, 0.0028710700000000 ] - [ -0.0001095700000000, 0.0005226900000000, -0.0005219400000000 ] - [ -0.0725599300000000, -0.0439051500000000, 0.0635532800000000 ] - [ -0.0028873900000000, -0.0011295900000000, -0.0005537100000000 ] - [ 0.0005560500000000, 0.0003465800000000, 0.0018245700000000 ] - [ -0.0023069300000000, -0.0013276500000000, 0.0010928900000000 ] - [ 0.0000622100000000, -0.0003463300000000, 0.0008166100000000 ] - [ 0.0001354500000000, -0.0003893900000000, 0.0005093500000000 ] - [ -0.0024655100000000, 0.0079624700000000, 0.0020878700000000 ] - [ -0.0000717100000000, 0.0000269900000000, 0.0009176300000000 ] - [ 0.0023105200000000, 0.0045627400000000, 0.0004172200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018941700000000, -0.0102156200000000, -0.0126148700000000 ] - [ -0.0025108300000000, -0.0020418300000000, 0.0002868500000000 ] - [ -0.0017278700000000, 0.0042356500000000, -0.0060491500000000 ] - [ -0.0007317200000000, 0.0014015300000000, -0.0000959700000000 ] - [ -0.0004262500000000, 0.0015357500000000, -0.0008133500000000 ] - [ 0.0002958600000000, 0.0027224500000000, 0.0026142000000000 ] - [ -0.0010988700000000, -0.0023762100000000, -0.0028374000000000 ] - [ 0.0010065200000000, -0.0019470900000000, 0.0030305300000000 ] - [ 0.0180312400000000, 0.0454845500000000, -0.0452018500000000 ] - [ -0.0004822000000000, -0.0006136300000000, 0.0000864000000000 ] - [ -0.0050667000000000, 0.0458946700000000, -0.0250202200000000 ] - [ -0.0000991900000000, 0.0004812700000000, -0.0002754300000000 ] - [ -0.0001679600000000, 0.0002522200000000, -0.0008036300000000 ] - [ 0.0018907600000000, 0.0007745600000000, -0.0003212200000000 ] - [ -0.0004434200000000, -0.0005307800000000, -0.0006969900000000 ] - [ -0.0012410800000000, 0.0010739400000000, 0.0005051700000000 ] - [ -0.0303743400000000, -0.5316402099999999, 0.0387538000000000 ] - [ -0.0001666600000000, -0.0003837900000000, -0.0005926200000000 ] - [ -0.0014659800000000, 0.0203150600000000, 0.0020881400000000 ] - [ -0.0000305000000000, 0.0006019500000000, -0.0005361800000000 ] - [ 0.0001718700000000, 0.0006939700000000, -0.0002260000000000 ] - [ -0.0007111800000000, 0.0056706900000000, -0.0004226000000000 ] - [ 0.0000409900000000, -0.0004416600000000, -0.0001721500000000 ] - [ 0.0007756800000000, -0.0077809200000000, 0.0009398100000000 ] - [ -0.0061399200000000, -0.0285284600000000, 0.0043169100000000 ] - [ -0.0010135400000000, -0.0018476100000000, -0.0017237900000000 ] - [ -0.0022880400000000, 0.0086967300000000, 0.0020318300000000 ] - [ -0.0008614500000000, 0.0012060400000000, -0.0009818700000000 ] - [ -0.0008566100000000, 0.0017090600000000, 0.0003375400000000 ] - [ 0.0002629400000000, 0.0032543700000000, -0.0001357000000000 ] - [ -0.0008648600000000, -0.0016366300000000, 0.0012966700000000 ] - [ 0.0009452600000000, -0.0063431700000000, 0.0002438600000000 ] - [ 0.0056035000000000, -0.0032548500000000, 0.0183574700000000 ] - [ 0.0010402100000000, 0.0003529800000000, -0.0007309100000000 ] - [ 0.0083501900000000, -0.0070938800000000, 0.0079130900000000 ] - [ 0.0000157200000000, -0.0001877000000000, 0.0002992100000000 ] - [ 0.0001290800000000, -0.0002373000000000, 0.0003178100000000 ] - [ -0.0019511500000000, -0.0014958600000000, -0.0016837000000000 ] - [ 0.0006126300000000, 0.0007922400000000, 0.0007630600000000 ] - [ -0.0005006900000000, -0.0001645800000000, -0.0020015400000000 ] - [ -0.0036822800000000, 0.0102583900000000, -0.0027249000000000 ] - [ 0.0009613900000000, 0.0017363000000000, 0.0007677600000000 ] - [ -0.0010360900000000, -0.0038258400000000, 0.0010686300000000 ] - [ 0.0001526700000000, -0.0012499600000000, 0.0005746100000000 ] - [ 0.0003968700000000, -0.0016408200000000, -0.0001406200000000 ] - [ -0.0008704600000000, -0.0021144200000000, -0.0004412700000000 ] - [ 0.0016154500000000, 0.0031534400000000, -0.0006783000000000 ] - [ -0.0002627800000000, 0.0024097100000000, -0.0009329400000000 ] - [ 0.0051184200000000, 0.2283580600000000, 0.0306516400000000 ] - [ -0.0000344500000000, 0.0008667800000000, 0.0002334600000000 ] - [ 0.0041834200000000, -0.0194105600000000, -0.0011673500000000 ] - [ 0.0001534500000000, 0.0000300800000000, 0.0001501300000000 ] - [ 0.0000423400000000, -0.0000735700000000, 0.0004965200000000 ] - [ -0.0008085000000000, -0.0038981500000000, -0.0004774300000000 ] - [ -0.0001149500000000, 0.0009106000000000, 0.0001771300000000 ] - [ -0.0002695400000000, 0.0027941500000000, -0.0006473800000000 ] - [ -0.0227252800000000, 0.1004177800000000, 0.0702660700000000 ] - [ 0.0004367600000000, 0.0004050700000000, 0.0008650800000000 ] - [ -0.0000384400000000, -0.0114330600000000, -0.0031568000000000 ] - [ 0.0003611200000000, -0.0001776100000000, 0.0008393900000000 ] - [ 0.0001236600000000, -0.0003141000000000, -0.0001291100000000 ] - [ 0.0001331600000000, -0.0022938300000000, 0.0002807700000000 ] - [ 0.0002283300000000, 0.0003674400000000, -0.0000542300000000 ] - [ -0.0019765400000000, 0.0033952900000000, -0.0001543800000000 ] - [ 0.0047646100000000, 0.0022868800000000, -0.0057529800000000 ] - [ 0.0030152500000000, 0.0014611800000000, 0.0037150100000000 ] - [ 0.0002419200000000, -0.0026001600000000, -0.0007623700000000 ] - [ 0.0021422400000000, -0.0003705800000000, 0.0025250900000000 ] - [ 0.0001539500000000, -0.0008229600000000, -0.0013752800000000 ] - [ -0.0004757400000000, -0.0014245400000000, 0.0004886300000000 ] - [ 0.0002452600000000, 0.0002986400000000, -0.0021020000000000 ] - [ -0.0011672700000000, 0.0021844200000000, 0.0020168700000000 ] - [ -0.0052446600000000, 0.0107430600000000, 0.0137315600000000 ] - [ 0.0001094700000000, 0.0014096600000000, 0.0005081400000000 ] - [ -0.0007447600000000, -0.0091957400000000, 0.0036960500000000 ] - [ 0.0000780700000000, -0.0004375000000000, 0.0004078200000000 ] - [ -0.0000241300000000, -0.0005202400000000, 0.0002793700000000 ] - [ -0.0000175800000000, -0.0025102300000000, -0.0008009900000000 ] - [ 0.0001298900000000, 0.0013143800000000, -0.0000838000000000 ] - [ 0.0033277500000000, 0.0027923900000000, -0.0033221000000000 ] - [ 0.0011527400000000, 0.0024128100000000, 0.0007998200000000 ] - [ -0.0001268300000000, 0.0003704800000000, 0.0001751800000000 ] - [ 0.0017029300000000, -0.0032582500000000, 0.0004597500000000 ] - [ -0.0000094600000000, 0.0000253400000000, 0.0004177800000000 ] - [ 0.0001119700000000, 0.0002337100000000, 0.0000380900000000 ] - [ -0.0028604600000000, -0.0182313100000000, -0.0006781500000000 ] - [ -0.0000681900000000, -0.0000499900000000, 0.0002969700000000 ] - [ 0.0407411900000000, 0.1475048400000000, -0.1174075300000000 ] - [ 0.0028691600000000, 0.0003606000000000, -0.0018047100000000 ] - [ 0.0002853400000000, -0.0009115700000000, 0.0005012700000000 ] - [ 0.0053897500000000, 0.0037095600000000, -0.0029810900000000 ] - [ -0.0001032000000000, 0.0010103700000000, -0.0001397900000000 ] - [ -0.0002830300000000, 0.0008821800000000, -0.0007712800000000 ] - [ -0.0055621600000000, 0.0095422000000000, 0.0086998300000000 ] - [ 0.0000420100000000, -0.0011714700000000, -0.0004679300000000 ] - [ -0.0079610100000000, 0.0059027800000000, 0.0237810700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021355400000000, 0.0100890100000000, 0.0125248700000000 ] - [ 0.0027629200000000, 0.0022596300000000, -0.0001254600000000 ] - [ 0.0014945800000000, -0.0044503200000000, 0.0062246600000000 ] - [ 0.0005097800000000, -0.0011947300000000, -0.0000759300000000 ] - [ 0.0001988400000000, -0.0013320000000000, 0.0009879300000000 ] - [ -0.0005286200000000, -0.0029428900000000, -0.0027827700000000 ] - [ 0.0013321300000000, 0.0025977800000000, 0.0026792500000000 ] - [ -0.0007790200000000, 0.0017484000000000, -0.0028662600000000 ] - [ -0.0182840300000000, -0.0460454900000000, 0.0453459100000000 ] - [ 0.0003986600000000, 0.0005204000000000, 0.0000877400000000 ] - [ 0.0051112700000000, -0.0456559500000000, 0.0246918200000000 ] - [ 0.0001886300000000, -0.0005763900000000, 0.0000942000000000 ] - [ 0.0002597500000000, -0.0003474000000000, 0.0009868600000000 ] - [ -0.0018021600000000, -0.0007045500000000, 0.0001400700000000 ] - [ 0.0003559900000000, 0.0004369000000000, 0.0005171500000000 ] - [ 0.0011632300000000, -0.0009707700000000, -0.0003179000000000 ] - [ 0.0291442600000000, 0.5474373800000000, -0.0305633600000000 ] - [ 0.0000429700000000, 0.0006612500000000, 0.0006011500000000 ] - [ 0.0015972200000000, -0.0205391100000000, -0.0021055100000000 ] - [ 0.0001527600000000, -0.0003306300000000, 0.0005256400000000 ] - [ -0.0000488400000000, -0.0004252900000000, 0.0002329700000000 ] - [ 0.0008380100000000, -0.0059591600000000, 0.0004147600000000 ] - [ -0.0001648900000000, 0.0007181300000000, 0.0001643100000000 ] - [ -0.0008965000000000, 0.0075284100000000, -0.0009260500000000 ] - [ 0.0062632600000000, 0.0290493300000000, -0.0040372700000000 ] - [ 0.0011070200000000, 0.0015628600000000, 0.0014013900000000 ] - [ 0.0022135900000000, -0.0084203400000000, -0.0023785600000000 ] - [ 0.0007763700000000, -0.0015044100000000, 0.0013060400000000 ] - [ 0.0007754800000000, -0.0020140900000000, -0.0006615400000000 ] - [ -0.0003515300000000, -0.0029700800000000, 0.0004647700000000 ] - [ 0.0009511900000000, 0.0013469700000000, -0.0009754900000000 ] - [ -0.0008584700000000, 0.0066673200000000, -0.0005623000000000 ] - [ -0.0054215600000000, 0.0029194100000000, -0.0180001900000000 ] - [ -0.0008173100000000, 0.0000155200000000, 0.0002398900000000 ] - [ -0.0086001800000000, 0.0067630600000000, -0.0084107800000000 ] - [ -0.0002520400000000, 0.0005499200000000, 0.0002054300000000 ] - [ -0.0003662200000000, 0.0006025400000000, -0.0008225700000000 ] - [ 0.0017138500000000, 0.0011453500000000, 0.0021833200000000 ] - [ -0.0003819900000000, -0.0004319800000000, -0.0002614100000000 ] - [ 0.0007337400000000, -0.0002031400000000, 0.0015040100000000 ] - [ 0.0040354700000000, -0.0101732300000000, 0.0028889100000000 ] - [ -0.0006292100000000, -0.0018956100000000, -0.0009399300000000 ] - [ 0.0007031100000000, 0.0039808900000000, -0.0012357100000000 ] - [ -0.0004944700000000, 0.0011080400000000, -0.0004055100000000 ] - [ -0.0007380700000000, 0.0015017100000000, -0.0000336300000000 ] - [ 0.0005366600000000, 0.0022689300000000, 0.0006104000000000 ] - [ -0.0012797300000000, -0.0033120400000000, 0.0008483500000000 ] - [ 0.0006023800000000, -0.0022730100000000, 0.0007658500000000 ] - [ -0.0062393400000000, -0.2479355800000000, -0.0341914600000000 ] - [ -0.0001608800000000, -0.0000303600000000, -0.0000635000000000 ] - [ -0.0039713900000000, 0.0185348900000000, 0.0013661100000000 ] - [ 0.0000409400000000, 0.0008094200000000, -0.0003174800000000 ] - [ 0.0001516500000000, 0.0009159000000000, -0.0003289000000000 ] - [ 0.0010017800000000, 0.0030749400000000, 0.0003092800000000 ] - [ -0.0000790500000000, -0.0000734300000000, -0.0003429600000000 ] - [ 0.0000744000000000, -0.0036522000000000, 0.0008132600000000 ] - [ 0.0222324500000000, -0.1009284900000000, -0.0685135600000000 ] - [ -0.0004830000000000, -0.0002157700000000, -0.0009725300000000 ] - [ 0.0000657300000000, 0.0112404600000000, 0.0030838100000000 ] - [ -0.0003174800000000, 0.0003703500000000, -0.0007344700000000 ] - [ -0.0000798800000000, 0.0005102500000000, 0.0000261100000000 ] - [ -0.0000896200000000, 0.0021084500000000, -0.0001773000000000 ] - [ -0.0002732100000000, -0.0001756400000000, 0.0001591000000000 ] - [ 0.0019377500000000, -0.0035977500000000, 0.0000403100000000 ] - [ -0.0045664600000000, -0.0024833900000000, 0.0055640200000000 ] - [ -0.0027632800000000, -0.0013001000000000, -0.0034634300000000 ] - [ -0.0005105500000000, 0.0024370000000000, 0.0010382000000000 ] - [ -0.0024079100000000, 0.0005423700000000, -0.0027994000000000 ] - [ -0.0004138700000000, 0.0010057200000000, 0.0016490400000000 ] - [ 0.0002153300000000, 0.0012577500000000, -0.0007624900000000 ] - [ 0.0000193300000000, -0.0001301800000000, 0.0018364000000000 ] - [ 0.0014347100000000, -0.0023643500000000, -0.0017579100000000 ] - [ 0.0053915000000000, -0.0116128100000000, -0.0138723200000000 ] - [ -0.0000429400000000, -0.0005793300000000, -0.0004834000000000 ] - [ 0.0006750500000000, 0.0084604500000000, -0.0036888900000000 ] - [ -0.0001452900000000, 0.0012728500000000, -0.0004331400000000 ] - [ -0.0000440800000000, 0.0013573100000000, -0.0002557100000000 ] - [ -0.0000464700000000, 0.0016879900000000, 0.0007751700000000 ] - [ -0.0000622800000000, -0.0004838000000000, 0.0000591900000000 ] - [ -0.0032782400000000, -0.0036439100000000, 0.0033580000000000 ] - [ -0.0012513300000000, -0.0026679200000000, -0.0005852400000000 ] - [ 0.0000402000000000, -0.0001112100000000, -0.0003895800000000 ] - [ -0.0016246400000000, 0.0030011600000000, -0.0006737100000000 ] - [ 0.0000985400000000, 0.0002374700000000, -0.0002058800000000 ] - [ -0.0000251600000000, 0.0000304200000000, -0.0002486200000000 ] - [ 0.0029195300000000, 0.0179421900000000, 0.0009217500000000 ] - [ -0.0000179800000000, 0.0003107500000000, -0.0000821700000000 ] - [ -0.0380691900000000, -0.1445332400000000, 0.1110862200000000 ] - [ -0.0028843600000000, -0.0000578900000000, 0.0017810200000000 ] - [ -0.0002851100000000, 0.0006209000000000, -0.0004870600000000 ] - [ -0.0054142100000000, -0.0034346500000000, 0.0030124400000000 ] - [ 0.0000980900000000, -0.0013090000000000, 0.0001137500000000 ] - [ 0.0002744200000000, -0.0011768400000000, 0.0007984500000000 ] - [ 0.0054943800000000, -0.0092628800000000, -0.0086380900000000 ] - [ -0.0000345000000000, 0.0008751300000000, 0.0004446000000000 ] - [ 0.0080121700000000, -0.0056499200000000, -0.0239165300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0060519400000000, -0.0109242200000000, -0.0017048300000000 ] - [ -0.0085267400000000, -0.0004506000000000, 0.0052872400000000 ] - [ 0.0026071200000000, -0.0037841400000000, 0.0068690100000000 ] - [ -0.0017916600000000, -0.0008188700000000, 0.0025908600000000 ] - [ -0.0010078000000000, 0.0008838300000000, 0.0012874600000000 ] - [ 0.0033761100000000, 0.0018845800000000, -0.0006290800000000 ] - [ -0.0002969100000000, -0.0019440300000000, 0.0060908200000000 ] - [ 0.0007787900000000, 0.0010379800000000, 0.0003136000000000 ] - [ 0.0052517500000000, -0.0154592200000000, -0.0239256600000000 ] - [ -0.0013727600000000, 0.0005073400000000, 0.0048492400000000 ] - [ 0.0136978400000000, -0.0411606200000000, 0.0125244900000000 ] - [ -0.0003972800000000, -0.0006099300000000, 0.0034896100000000 ] - [ 0.0002638800000000, -0.0000804900000000, 0.0036117900000000 ] - [ -0.0003494800000000, 0.0014655200000000, -0.0068745800000000 ] - [ 0.0010176500000000, -0.0003229200000000, 0.0050656800000000 ] - [ -0.0017241300000000, 0.0013738800000000, -0.0048629300000000 ] - [ 0.1328996100000000, 0.0266093600000000, -0.5266284600000000 ] - [ 0.0009460300000000, -0.0004603200000000, 0.0039078800000000 ] - [ 0.0006264200000000, -0.0021971100000000, -0.0028706700000000 ] - [ 0.0011581300000000, 0.0006683300000000, 0.0042209500000000 ] - [ -0.0011653400000000, -0.0000928200000000, 0.0046955700000000 ] - [ -0.0012390700000000, -0.0005524300000000, -0.0050564800000000 ] - [ -0.0013100000000000, 0.0003039300000000, 0.0047762600000000 ] - [ -0.0035359600000000, -0.0010780200000000, -0.0100612900000000 ] - [ -0.0192319200000000, -0.0232542200000000, 0.0500192100000000 ] - [ 0.0001701500000000, -0.0010316400000000, 0.0035342000000000 ] - [ 0.0018287100000000, -0.0058406800000000, 0.0002511300000000 ] - [ 0.0008454000000000, -0.0010851900000000, 0.0038910800000000 ] - [ -0.0009840600000000, 0.0016770300000000, 0.0036173800000000 ] - [ -0.0006355300000000, 0.0018909200000000, -0.0023203400000000 ] - [ 0.0023497300000000, 0.0013383100000000, 0.0052799300000000 ] - [ -0.0035044500000000, 0.0007610200000000, 0.0006117400000000 ] - [ 0.0020547200000000, 0.0028506700000000, 0.0096452100000000 ] - [ 0.0036604300000000, -0.0012314900000000, -0.0047521000000000 ] - [ -0.0092312600000000, 0.0082411000000000, -0.0078816700000000 ] - [ 0.0010702600000000, 0.0007478400000000, -0.0022597800000000 ] - [ -0.0005677800000000, 0.0000735000000000, -0.0023806300000000 ] - [ -0.0030890100000000, -0.0014752300000000, 0.0032185600000000 ] - [ -0.0014780100000000, 0.0013813900000000, -0.0036909700000000 ] - [ -0.0001011000000000, -0.0007404800000000, 0.0010254800000000 ] - [ -0.0056327200000000, 0.0090874700000000, -0.0088060300000000 ] - [ 0.0032044500000000, 0.0013995400000000, -0.0012617300000000 ] - [ -0.0002616400000000, 0.0029545300000000, -0.0029337800000000 ] - [ 0.0004879700000000, 0.0007334800000000, -0.0014121600000000 ] - [ 0.0004073500000000, -0.0022008300000000, -0.0013457600000000 ] - [ -0.0012711400000000, -0.0011113800000000, 0.0002026800000000 ] - [ -0.0005288000000000, -0.0008174700000000, -0.0053203500000000 ] - [ 0.0009057300000000, -0.0004829800000000, -0.0008690200000000 ] - [ -0.0064808800000000, 0.0349085400000000, 0.0778014700000000 ] - [ -0.0004664800000000, 0.0010134900000000, -0.0029492600000000 ] - [ -0.0054101100000000, 0.0065412900000000, 0.0103620200000000 ] - [ -0.0003378700000000, 0.0000597100000000, -0.0025258000000000 ] - [ 0.0005846600000000, 0.0006818300000000, -0.0026250700000000 ] - [ 0.0018001900000000, -0.0006101400000000, 0.0044322600000000 ] - [ 0.0003296900000000, -0.0000841100000000, -0.0036514000000000 ] - [ 0.0012172100000000, 0.0002085400000000, 0.0044963000000000 ] - [ -0.0493608900000000, 0.0693776700000000, 0.2187749600000000 ] - [ -0.0008571500000000, 0.0004602100000000, -0.0034069000000000 ] - [ -0.0012210100000000, 0.0016599900000000, 0.0033598300000000 ] - [ -0.0010271800000000, 0.0002884200000000, -0.0036535600000000 ] - [ 0.0010070600000000, -0.0006145500000000, -0.0039780800000000 ] - [ 0.0011818500000000, 0.0000007500000000, 0.0041434400000000 ] - [ 0.0006337600000000, -0.0003043700000000, -0.0042618800000000 ] - [ 0.0037675500000000, -0.0014984700000000, 0.0041164600000000 ] - [ 0.0098921200000000, 0.0009947600000000, -0.0131480400000000 ] - [ -0.0020758600000000, 0.0020324900000000, -0.0009031700000000 ] - [ 0.0010484600000000, 0.0012971800000000, -0.0015111500000000 ] - [ -0.0032194500000000, 0.0006207600000000, -0.0039742700000000 ] - [ -0.0021161500000000, -0.0024374800000000, -0.0024196200000000 ] - [ 0.0006074900000000, 0.0003297500000000, 0.0002137200000000 ] - [ -0.0004375100000000, -0.0005307900000000, -0.0015282400000000 ] - [ 0.0016567300000000, -0.0006476200000000, -0.0023074000000000 ] - [ 0.0035564700000000, 0.0168164200000000, 0.0048019900000000 ] - [ -0.0005881800000000, -0.0000696800000000, -0.0024205100000000 ] - [ 0.0002165600000000, 0.0099685300000000, -0.0058122800000000 ] - [ -0.0004313300000000, 0.0013212500000000, -0.0021276900000000 ] - [ 0.0001404200000000, -0.0006070400000000, -0.0019674600000000 ] - [ 0.0015094700000000, -0.0021748100000000, 0.0019653100000000 ] - [ -0.0003000800000000, 0.0009777200000000, -0.0028133700000000 ] - [ 0.0034359700000000, -0.0026214400000000, 0.0007638700000000 ] - [ 0.0037766900000000, 0.0019967000000000, 0.0055783800000000 ] - [ 0.0004863900000000, -0.0009104800000000, -0.0030582300000000 ] - [ 0.0009496800000000, -0.0016810200000000, 0.0026504600000000 ] - [ 0.0002944200000000, 0.0017662000000000, -0.0029223100000000 ] - [ -0.0001195200000000, -0.0017695100000000, -0.0029688100000000 ] - [ -0.0024889100000000, 0.0011572000000000, 0.0068031600000000 ] - [ -0.0004624200000000, 0.0016081700000000, -0.0023843600000000 ] - [ -0.0593624500000000, -0.1156589500000000, 0.1870573000000000 ] - [ -0.0033233100000000, -0.0021991700000000, -0.0036629300000000 ] - [ 0.0012263500000000, 0.0011067100000000, 0.0065542200000000 ] - [ -0.0068100700000000, -0.0040138100000000, 0.0015537700000000 ] - [ 0.0001323200000000, -0.0004116800000000, 0.0034898200000000 ] - [ 0.0004442300000000, -0.0006200100000000, 0.0024304400000000 ] - [ -0.0077536700000000, 0.0194897800000000, 0.0002356700000000 ] - [ 0.0002113600000000, 0.0001826400000000, 0.0036904800000000 ] - [ -0.0018822300000000, 0.0139341500000000, 0.0046776700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0057891200000000, 0.0106486600000000, 0.0015195200000000 ] - [ 0.0087595700000000, 0.0006541000000000, -0.0051140000000000 ] - [ -0.0028429300000000, 0.0036018900000000, -0.0067336300000000 ] - [ 0.0015589800000000, 0.0010286200000000, -0.0027527200000000 ] - [ 0.0007760200000000, -0.0006799500000000, -0.0011273100000000 ] - [ -0.0035891300000000, -0.0020893600000000, 0.0004525200000000 ] - [ 0.0005490900000000, 0.0021768000000000, -0.0062829200000000 ] - [ -0.0005624600000000, -0.0012562400000000, -0.0001253400000000 ] - [ -0.0053465500000000, 0.0155212900000000, 0.0235114300000000 ] - [ 0.0012907100000000, -0.0005983200000000, -0.0046745000000000 ] - [ -0.0135605300000000, 0.0415329300000000, -0.0124415000000000 ] - [ 0.0004834100000000, 0.0005152400000000, -0.0036679100000000 ] - [ -0.0001772200000000, -0.0000190200000000, -0.0034365000000000 ] - [ 0.0004425000000000, -0.0013804000000000, 0.0066805700000000 ] - [ -0.0011110300000000, 0.0002324900000000, -0.0052530800000000 ] - [ 0.0016316700000000, -0.0012775600000000, 0.0050697300000000 ] - [ -0.1320355900000000, -0.0427157600000000, 0.5191216300000000 ] - [ -0.0010696300000000, 0.0007331700000000, -0.0039014700000000 ] - [ -0.0005004800000000, 0.0019960900000000, 0.0028861000000000 ] - [ -0.0010355900000000, -0.0003933400000000, -0.0042329600000000 ] - [ 0.0012889400000000, 0.0003659300000000, -0.0046904400000000 ] - [ 0.0013586800000000, 0.0002849800000000, 0.0050396900000000 ] - [ 0.0011874400000000, -0.0000321400000000, -0.0047864300000000 ] - [ 0.0034117000000000, 0.0007877600000000, 0.0100840000000000 ] - [ 0.0189412400000000, 0.0235600600000000, -0.0490904000000000 ] - [ -0.0000733500000000, 0.0007372400000000, -0.0038640000000000 ] - [ -0.0019071800000000, 0.0061523200000000, -0.0005583000000000 ] - [ -0.0009383400000000, 0.0007966800000000, -0.0035660100000000 ] - [ 0.0008892700000000, -0.0019669200000000, -0.0039454900000000 ] - [ 0.0005500100000000, -0.0015955800000000, 0.0026333400000000 ] - [ -0.0022893900000000, -0.0016473000000000, -0.0049687500000000 ] - [ 0.0036074300000000, -0.0004763300000000, -0.0009133500000000 ] - [ -0.0018124500000000, -0.0031984900000000, -0.0090872200000000 ] - [ -0.0034371900000000, 0.0016012900000000, 0.0042621400000000 ] - [ 0.0090361100000000, -0.0086578200000000, 0.0074036500000000 ] - [ -0.0013016500000000, -0.0003843000000000, 0.0027584900000000 ] - [ 0.0003369700000000, 0.0002946100000000, 0.0018844700000000 ] - [ 0.0028409000000000, 0.0011125100000000, -0.0027006600000000 ] - [ 0.0017109300000000, -0.0010278000000000, 0.0042007200000000 ] - [ 0.0003351800000000, 0.0003820200000000, -0.0015443300000000 ] - [ 0.0059545700000000, -0.0088869900000000, 0.0089125200000000 ] - [ -0.0028730700000000, -0.0015501100000000, 0.0010950200000000 ] - [ -0.0000890100000000, -0.0028238500000000, 0.0027659700000000 ] - [ -0.0008235200000000, -0.0008816500000000, 0.0015762500000000 ] - [ -0.0007430000000000, 0.0020556000000000, 0.0011841600000000 ] - [ 0.0009279100000000, 0.0012568900000000, -0.0000287900000000 ] - [ 0.0008657800000000, 0.0006813400000000, 0.0055250900000000 ] - [ -0.0005651200000000, 0.0006347600000000, 0.0006916900000000 ] - [ 0.0063528000000000, -0.0348701200000000, -0.0773892600000000 ] - [ 0.0002707300000000, -0.0001746500000000, 0.0031197300000000 ] - [ 0.0056405500000000, -0.0075058800000000, -0.0101946800000000 ] - [ 0.0005323700000000, 0.0007774800000000, 0.0023586700000000 ] - [ -0.0003903300000000, 0.0001583700000000, 0.0027948400000000 ] - [ -0.0016023000000000, -0.0002279300000000, -0.0045967400000000 ] - [ -0.0005234800000000, 0.0009236400000000, 0.0034864800000000 ] - [ -0.0014102500000000, -0.0010466000000000, -0.0043362100000000 ] - [ 0.0444909100000000, -0.0628500100000000, -0.2053460500000000 ] - [ 0.0008115700000000, -0.0002680000000000, 0.0033034700000000 ] - [ 0.0012585500000000, -0.0018833100000000, -0.0034799000000000 ] - [ 0.0010723000000000, -0.0000990600000000, 0.0037599300000000 ] - [ -0.0009620500000000, 0.0008054200000000, 0.0038762500000000 ] - [ -0.0011363700000000, -0.0001942100000000, -0.0040286000000000 ] - [ -0.0006745200000000, 0.0005033900000000, 0.0043713500000000 ] - [ -0.0038124200000000, 0.0013080100000000, -0.0042425600000000 ] - [ -0.0097066600000000, -0.0012058100000000, 0.0129772800000000 ] - [ 0.0023315500000000, -0.0018531700000000, 0.0011771400000000 ] - [ -0.0013089600000000, -0.0014635100000000, 0.0017676100000000 ] - [ 0.0029650500000000, -0.0004542800000000, 0.0037119600000000 ] - [ 0.0018484400000000, 0.0025999700000000, 0.0026876000000000 ] - [ -0.0008666200000000, -0.0004995400000000, -0.0004772200000000 ] - [ 0.0007137200000000, 0.0007091100000000, 0.0012509500000000 ] - [ -0.0014124300000000, 0.0004738200000000, 0.0025705300000000 ] - [ -0.0034575000000000, -0.0175558800000000, -0.0047851400000000 ] - [ 0.0006481100000000, 0.0009031300000000, 0.0024454000000000 ] - [ -0.0002994700000000, -0.0107225700000000, 0.0057805700000000 ] - [ 0.0003653100000000, -0.0004885200000000, 0.0021013100000000 ] - [ -0.0002075900000000, 0.0014404500000000, 0.0019947000000000 ] - [ -0.0015801800000000, 0.0013429200000000, -0.0019849800000000 ] - [ 0.0003740300000000, -0.0001452100000000, 0.0027926700000000 ] - [ -0.0033746500000000, 0.0018054300000000, -0.0007624800000000 ] - [ -0.0038623000000000, -0.0022487900000000, -0.0053554000000000 ] - [ -0.0005735400000000, 0.0011759800000000, 0.0028451300000000 ] - [ -0.0008537200000000, 0.0014138500000000, -0.0028663000000000 ] - [ -0.0002040200000000, -0.0015082300000000, 0.0031370500000000 ] - [ 0.0002056000000000, 0.0020316800000000, 0.0027584500000000 ] - [ 0.0025489600000000, -0.0015027100000000, -0.0065595800000000 ] - [ 0.0003772100000000, -0.0013457900000000, 0.0025987400000000 ] - [ 0.0634376800000000, 0.1234673300000000, -0.1941453800000000 ] - [ 0.0033211000000000, 0.0024934800000000, 0.0036181900000000 ] - [ -0.0012221800000000, -0.0013877100000000, -0.0065207600000000 ] - [ 0.0067924500000000, 0.0043111100000000, -0.0015060400000000 ] - [ -0.0001376800000000, 0.0001128700000000, -0.0035118300000000 ] - [ -0.0004514600000000, 0.0003258000000000, -0.0024096000000000 ] - [ 0.0076932300000000, -0.0191452500000000, -0.0002252100000000 ] - [ -0.0002054700000000, -0.0004815800000000, -0.0037154600000000 ] - [ 0.0019224400000000, -0.0137610000000000, -0.0046173100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0376179700000000, -0.0416376700000000, -0.0079878800000000 ] - [ 0.0383532400000000, -0.0054460300000000, -0.0237513400000000 ] - [ -0.0005885100000000, 0.0001930500000000, -0.0005429300000000 ] - [ 0.0001896400000000, 0.0000771100000000, -0.0002076400000000 ] - [ -0.0015570400000000, 0.0000757700000000, -0.0026424800000000 ] - [ 0.0036716200000000, 0.0015496600000000, -0.0003636900000000 ] - [ 0.0005253200000000, 0.0002125000000000, -0.0002816400000000 ] - [ -0.0004156000000000, -0.0002523700000000, 0.0005225200000000 ] - [ -0.0352082500000000, -0.0002632900000000, 0.0044489900000000 ] - [ 0.0081897800000000, 0.0028944200000000, -0.0028046600000000 ] - [ -0.0008302900000000, 0.0031929600000000, -0.0019605400000000 ] - [ 0.0002405300000000, 0.0000340000000000, -0.0004764700000000 ] - [ -0.0029713200000000, -0.0026386500000000, 0.0000428800000000 ] - [ 0.0052845400000000, -0.0020471000000000, -0.0001882600000000 ] - [ -0.0006912700000000, 0.0011555800000000, 0.0003871000000000 ] - [ 0.0007875800000000, 0.0010395300000000, 0.0015251500000000 ] - [ 0.0062771600000000, -0.0062799500000000, -0.0190827200000000 ] - [ 0.0001636400000000, 0.0011998800000000, -0.0001117900000000 ] - [ -0.0012536100000000, 0.0021067300000000, 0.0018707700000000 ] - [ -0.0000840500000000, -0.0006818900000000, -0.0008952900000000 ] - [ 0.0000202500000000, -0.0006799700000000, -0.0009298500000000 ] - [ 0.0008423800000000, -0.0004437900000000, 0.0005863000000000 ] - [ -0.0009861600000000, 0.0010451700000000, 0.0023167400000000 ] - [ 0.0019379700000000, 0.0007572700000000, 0.0035423800000000 ] - [ -0.3178178000000000, 0.0118852500000000, 0.0232163300000000 ] - [ 0.0153152900000000, 0.0052740600000000, -0.0014812100000000 ] - [ -0.0001940000000000, 0.0007211800000000, -0.0004030400000000 ] - [ -0.0001673200000000, -0.0002436500000000, -0.0002741000000000 ] - [ -0.0050853300000000, -0.0003758100000000, 0.0003521900000000 ] - [ 0.0033597900000000, -0.0010067900000000, -0.0004242000000000 ] - [ -0.0004148000000000, 0.0000524300000000, 0.0004903900000000 ] - [ 0.0006673800000000, 0.0003724500000000, 0.0004751200000000 ] - [ 0.0105627000000000, 0.0104566400000000, 0.0126648900000000 ] - [ -0.0111737000000000, 0.0033391100000000, 0.0100476800000000 ] - [ 0.0007032600000000, -0.0006989700000000, 0.0004880800000000 ] - [ -0.0003578100000000, 0.0001853600000000, 0.0004016600000000 ] - [ 0.0020627200000000, 0.0010505700000000, 0.0015585500000000 ] - [ -0.0035261100000000, -0.0007509100000000, 0.0014886100000000 ] - [ 0.0000443000000000, -0.0000494300000000, 0.0001443900000000 ] - [ 0.0002800800000000, -0.0002195800000000, -0.0008834200000000 ] - [ 0.0702377800000000, -0.0057551800000000, 0.0270028100000000 ] - [ -0.0162774200000000, -0.0078261700000000, 0.0038654400000000 ] - [ -0.0000736100000000, -0.0001304600000000, 0.0001414500000000 ] - [ -0.0003273800000000, -0.0000211400000000, 0.0001807600000000 ] - [ 0.0022773800000000, 0.0020644100000000, 0.0005528000000000 ] - [ -0.0027947100000000, -0.0002319500000000, 0.0002070500000000 ] - [ 0.0000922800000000, -0.0001290600000000, 0.0002681200000000 ] - [ 0.0002360600000000, 0.0000561900000000, -0.0002600300000000 ] - [ 0.0060535800000000, 0.0059918400000000, -0.0013887800000000 ] - [ -0.0012893100000000, -0.0009332700000000, 0.0010321700000000 ] - [ 0.0009141800000000, -0.0042161600000000, 0.0003467600000000 ] - [ -0.0000448100000000, 0.0008363200000000, 0.0000262700000000 ] - [ 0.0005993500000000, 0.0013880000000000, 0.0001206200000000 ] - [ -0.0009769000000000, 0.0002448100000000, -0.0006799600000000 ] - [ 0.0007501600000000, -0.0007950900000000, -0.0016352000000000 ] - [ -0.0019788100000000, -0.0014890900000000, -0.0017902100000000 ] - [ 0.0512892900000000, 0.0124912400000000, -0.0185100500000000 ] - [ -0.0027324100000000, -0.0011124700000000, -0.0000791100000000 ] - [ 0.0004125200000000, -0.0004488600000000, -0.0006531900000000 ] - [ 0.0001794900000000, 0.0002210000000000, 0.0005779200000000 ] - [ 0.0020109000000000, 0.0008349100000000, 0.0007744400000000 ] - [ -0.0016400800000000, 0.0002106000000000, -0.0003611100000000 ] - [ 0.0005415100000000, 0.0001386900000000, -0.0010567100000000 ] - [ -0.0009577900000000, 0.0000719900000000, -0.0020477100000000 ] - [ 0.0830136700000000, -0.0313732300000000, -0.0329646400000000 ] - [ -0.0172263000000000, 0.0037687000000000, -0.0041579500000000 ] - [ -0.0003194800000000, -0.0001877600000000, 0.0002358800000000 ] - [ 0.0002774900000000, 0.0000839000000000, 0.0002156300000000 ] - [ -0.0000957300000000, -0.0036094300000000, -0.0006634300000000 ] - [ -0.0012054500000000, -0.0016988700000000, 0.0008546800000000 ] - [ 0.0006230400000000, 0.0001263900000000, -0.0004078100000000 ] - [ -0.0004230800000000, 0.0000091700000000, 0.0000328300000000 ] - [ 0.0867018700000000, 0.0386312200000000, 0.0114074900000000 ] - [ -0.0086691000000000, -0.0016972500000000, -0.0016596100000000 ] - [ -0.0001791100000000, -0.0013054700000000, 0.0005782800000000 ] - [ 0.0000433000000000, 0.0004115600000000, 0.0001453300000000 ] - [ 0.0013981000000000, 0.0014886300000000, -0.0004430500000000 ] - [ -0.0030318000000000, 0.0020129400000000, -0.0011261000000000 ] - [ 0.0004831700000000, 0.0001871900000000, -0.0001364600000000 ] - [ -0.0007234700000000, -0.0004259200000000, -0.0004291000000000 ] - [ -0.0031128600000000, 0.0012380700000000, -0.0025107800000000 ] - [ 0.0009345500000000, 0.0017507800000000, -0.0025387300000000 ] - [ -0.0005599100000000, -0.0001098600000000, -0.0004236300000000 ] - [ 0.0003622400000000, -0.0001192400000000, 0.0004199800000000 ] - [ -0.0017000500000000, 0.0010078600000000, 0.0009376400000000 ] - [ 0.0045602900000000, -0.0071347500000000, -0.0049651700000000 ] - [ 0.0001673400000000, -0.0003080600000000, 0.0003278600000000 ] - [ -0.0044975000000000, -0.0019628600000000, 0.0041425800000000 ] - [ 0.0130347300000000, 0.0099815600000000, 0.0034678900000000 ] - [ -0.0025874800000000, 0.0107105400000000, 0.0123246500000000 ] - [ 0.0009733100000000, 0.0002756300000000, 0.0000921200000000 ] - [ -0.0003218800000000, -0.0003416300000000, -0.0000380300000000 ] - [ 0.0021938200000000, -0.0021585000000000, 0.0016047300000000 ] - [ -0.0106241700000000, -0.0052738700000000, 0.0096671700000000 ] - [ -0.0002279800000000, -0.0001661800000000, -0.0006115700000000 ] - [ 0.0004630000000000, -0.0004271900000000, -0.0008907700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0370605000000000, 0.0412144800000000, 0.0081299500000000 ] - [ -0.0382806400000000, 0.0059804400000000, 0.0242843600000000 ] - [ 0.0003663700000000, -0.0004062100000000, 0.0007201500000000 ] - [ -0.0004212000000000, 0.0001317400000000, 0.0000412700000000 ] - [ 0.0013336500000000, 0.0001401000000000, 0.0028064000000000 ] - [ -0.0038948900000000, -0.0017465600000000, 0.0002028000000000 ] - [ -0.0003001700000000, -0.0000030700000000, 0.0001161400000000 ] - [ 0.0006465600000000, 0.0000438600000000, -0.0003557900000000 ] - [ 0.0349832100000000, 0.0004758300000000, -0.0046639000000000 ] - [ -0.0082666300000000, -0.0029847600000000, 0.0029976000000000 ] - [ 0.0009288900000000, -0.0031242400000000, 0.0021643100000000 ] - [ -0.0001525400000000, -0.0001307100000000, 0.0003002400000000 ] - [ 0.0030545600000000, 0.0025464700000000, 0.0001368900000000 ] - [ -0.0051986700000000, 0.0021723600000000, 0.0000104700000000 ] - [ 0.0006029000000000, -0.0012501100000000, -0.0005642300000000 ] - [ -0.0008761900000000, -0.0009501600000000, -0.0013612800000000 ] - [ -0.0064752900000000, 0.0061234000000000, 0.0190877300000000 ] - [ -0.0002836500000000, -0.0009203400000000, 0.0001312500000000 ] - [ 0.0013777900000000, -0.0023941600000000, -0.0018645600000000 ] - [ 0.0002076000000000, 0.0009556900000000, 0.0008881600000000 ] - [ 0.0001007400000000, 0.0009516500000000, 0.0009428200000000 ] - [ -0.0007171200000000, 0.0001706300000000, -0.0005989700000000 ] - [ 0.0008611700000000, -0.0007709600000000, -0.0023226200000000 ] - [ -0.0020709400000000, -0.0010462100000000, -0.0035688300000000 ] - [ 0.3156737200000000, -0.0113213600000000, -0.0285781500000000 ] - [ -0.0152848500000000, -0.0055925600000000, 0.0011947200000000 ] - [ 0.0001065800000000, -0.0004295800000000, 0.0000858400000000 ] - [ 0.0000815800000000, -0.0000516200000000, 0.0006009600000000 ] - [ 0.0049818100000000, 0.0000866000000000, -0.0006716100000000 ] - [ -0.0034382200000000, 0.0013081700000000, 0.0007549100000000 ] - [ 0.0005034000000000, -0.0003452100000000, -0.0001637600000000 ] - [ -0.0005857200000000, -0.0000795600000000, -0.0008072900000000 ] - [ -0.0103488600000000, -0.0107808500000000, -0.0121359000000000 ] - [ 0.0113387500000000, -0.0029958000000000, -0.0104851300000000 ] - [ -0.0009452500000000, 0.0003411600000000, -0.0009991900000000 ] - [ 0.0001245200000000, 0.0001782900000000, 0.0000985900000000 ] - [ -0.0022982800000000, -0.0006874900000000, -0.0020560800000000 ] - [ 0.0032890600000000, 0.0003724300000000, -0.0009848200000000 ] - [ 0.0001887900000000, 0.0004121800000000, 0.0003560700000000 ] - [ -0.0000499700000000, -0.0001429300000000, 0.0003864700000000 ] - [ -0.0650914500000000, 0.0042743900000000, -0.0231646200000000 ] - [ 0.0166523000000000, 0.0076819000000000, -0.0040929100000000 ] - [ -0.0002658700000000, 0.0002785100000000, -0.0003137000000000 ] - [ -0.0000107500000000, -0.0001246000000000, -0.0000117200000000 ] - [ -0.0026107300000000, -0.0022107300000000, -0.0007198100000000 ] - [ 0.0024488600000000, 0.0003727600000000, -0.0000421800000000 ] - [ 0.0002469100000000, -0.0000178600000000, -0.0001030500000000 ] - [ 0.0001022300000000, 0.0000903400000000, 0.0000930900000000 ] - [ -0.0062338100000000, -0.0068797100000000, 0.0012147200000000 ] - [ 0.0010910300000000, 0.0017662200000000, -0.0008621400000000 ] - [ -0.0007242800000000, 0.0033917200000000, -0.0001924400000000 ] - [ 0.0002388600000000, 0.0000021500000000, -0.0001961600000000 ] - [ -0.0004041200000000, -0.0005484400000000, 0.0000463800000000 ] - [ 0.0011746700000000, -0.0010914200000000, 0.0005184000000000 ] - [ -0.0009429900000000, 0.0016339600000000, 0.0014680600000000 ] - [ 0.0017848400000000, 0.0006641100000000, 0.0019722300000000 ] - [ -0.0512373300000000, -0.0123996900000000, 0.0182221300000000 ] - [ 0.0026891500000000, 0.0013102500000000, -0.0000430100000000 ] - [ -0.0003656500000000, 0.0002585100000000, 0.0005429600000000 ] - [ -0.0001368600000000, -0.0000293100000000, -0.0004758500000000 ] - [ -0.0019628100000000, -0.0006427600000000, -0.0008831400000000 ] - [ 0.0016784700000000, -0.0004029400000000, 0.0004665000000000 ] - [ -0.0005854100000000, 0.0000539600000000, 0.0011576100000000 ] - [ 0.0009215800000000, -0.0002645500000000, 0.0019607900000000 ] - [ -0.0850347000000000, 0.0337797500000000, 0.0350630300000000 ] - [ 0.0175817600000000, -0.0036550300000000, 0.0043889500000000 ] - [ 0.0000603900000000, 0.0000158900000000, 0.0000303000000000 ] - [ -0.0005456400000000, 0.0000873900000000, -0.0004880900000000 ] - [ -0.0001558600000000, 0.0037639500000000, 0.0009275600000000 ] - [ 0.0009311900000000, 0.0015199300000000, -0.0011211200000000 ] - [ -0.0003623300000000, 0.0000456100000000, 0.0001379000000000 ] - [ 0.0006907300000000, -0.0001832800000000, 0.0002370400000000 ] - [ -0.0870519400000000, -0.0409430100000000, -0.0119622500000000 ] - [ 0.0087483100000000, 0.0025275600000000, 0.0016697400000000 ] - [ 0.0001157600000000, 0.0004812800000000, -0.0005593600000000 ] - [ -0.0001110700000000, 0.0004233800000000, -0.0001726500000000 ] - [ -0.0014598800000000, -0.0006581200000000, 0.0004635500000000 ] - [ 0.0029556600000000, -0.0028578200000000, 0.0010951400000000 ] - [ -0.0004166000000000, 0.0006459100000000, 0.0001094100000000 ] - [ 0.0007959500000000, -0.0004079200000000, 0.0004596000000000 ] - [ 0.0030449300000000, -0.0015143200000000, 0.0027513500000000 ] - [ -0.0010200300000000, -0.0014908900000000, 0.0023231700000000 ] - [ 0.0006481100000000, -0.0001526300000000, 0.0002158800000000 ] - [ -0.0002724700000000, 0.0003823300000000, -0.0002110200000000 ] - [ 0.0017845500000000, -0.0007457100000000, -0.0011518800000000 ] - [ -0.0044408500000000, 0.0068288400000000, 0.0051551400000000 ] - [ -0.0002552000000000, 0.0005716600000000, -0.0001178900000000 ] - [ 0.0044396500000000, 0.0017064400000000, -0.0044605600000000 ] - [ -0.0130909700000000, -0.0098163100000000, -0.0035328500000000 ] - [ 0.0025819300000000, -0.0109934100000000, -0.0122456600000000 ] - [ -0.0009922800000000, 0.0000210000000000, -0.0000714800000000 ] - [ 0.0003183100000000, 0.0000433100000000, 0.0000172600000000 ] - [ -0.0022012200000000, 0.0018629600000000, -0.0015767700000000 ] - [ 0.0106827900000000, 0.0054957200000000, -0.0096996100000000 ] - [ 0.0002372900000000, -0.0001304800000000, 0.0005899000000000 ] - [ -0.0004651800000000, 0.0007282300000000, 0.0009181600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0254755700000000, 0.0102645200000000, -0.0122783500000000 ] - [ -0.0252283700000000, -0.0120050500000000, 0.0099870000000000 ] - [ -0.0003017900000000, 0.0008410400000000, -0.0009524900000000 ] - [ -0.0003178700000000, 0.0003961800000000, 0.0000601400000000 ] - [ -0.0023966500000000, 0.0079665200000000, -0.0015367200000000 ] - [ 0.0025744800000000, 0.0025769400000000, -0.0001277600000000 ] - [ 0.0001144500000000, -0.0002388500000000, -0.0003259800000000 ] - [ -0.0001406300000000, -0.0009507300000000, 0.0012638500000000 ] - [ -0.0260066200000000, 0.0327465900000000, 0.0406148300000000 ] - [ -0.0062969900000000, -0.0028877200000000, 0.0028344600000000 ] - [ -0.0016383000000000, 0.0061614400000000, -0.0021681800000000 ] - [ -0.0000258400000000, 0.0001760600000000, 0.0000951300000000 ] - [ -0.0016737400000000, 0.0020039700000000, -0.0020663900000000 ] - [ -0.0007902600000000, 0.0011202900000000, -0.0027654100000000 ] - [ 0.0001972700000000, -0.0008146000000000, -0.0000830500000000 ] - [ 0.0005793600000000, 0.0007062200000000, 0.0022541300000000 ] - [ 0.0059306300000000, -0.0288382900000000, -0.0233261700000000 ] - [ -0.0002068300000000, -0.0015645900000000, -0.0008808200000000 ] - [ -0.0025029400000000, 0.0084114700000000, 0.0059910100000000 ] - [ 0.0003923600000000, 0.0014908100000000, 0.0009363700000000 ] - [ -0.0002788200000000, 0.0019962100000000, 0.0018337500000000 ] - [ 0.0001542000000000, 0.0029733900000000, 0.0017345800000000 ] - [ 0.0004806300000000, -0.0013519300000000, -0.0015006300000000 ] - [ -0.0000958200000000, -0.0066404400000000, -0.0006155700000000 ] - [ 0.0146093500000000, -0.3803029500000000, -0.0578945300000000 ] - [ -0.0054147800000000, -0.0027618600000000, -0.0011255300000000 ] - [ -0.0006178200000000, 0.0022405100000000, 0.0007029700000000 ] - [ -0.0001394400000000, 0.0003917100000000, 0.0004192900000000 ] - [ -0.0002673200000000, 0.0050789900000000, 0.0012118500000000 ] - [ 0.0011070400000000, 0.0067584200000000, 0.0010840000000000 ] - [ -0.0001548800000000, -0.0008485100000000, 0.0001223800000000 ] - [ 0.0002688700000000, -0.0011180400000000, 0.0001480600000000 ] - [ 0.0110405800000000, -0.0044318600000000, -0.0014982000000000 ] - [ 0.0113947800000000, -0.0017150800000000, -0.0094915000000000 ] - [ 0.0010355900000000, -0.0013725500000000, 0.0009522900000000 ] - [ 0.0000253800000000, 0.0000978300000000, 0.0001277500000000 ] - [ 0.0007570600000000, -0.0026918300000000, 0.0015281100000000 ] - [ -0.0013305000000000, -0.0009655300000000, 0.0004228700000000 ] - [ 0.0001170500000000, 0.0003739500000000, 0.0002467900000000 ] - [ 0.0002411700000000, 0.0000786500000000, -0.0014980100000000 ] - [ -0.0055421200000000, 0.0500382500000000, 0.0044896300000000 ] - [ 0.0089560400000000, 0.0115246800000000, 0.0022145300000000 ] - [ -0.0004380000000000, -0.0008349900000000, -0.0000586900000000 ] - [ -0.0000303300000000, -0.0004046100000000, -0.0000358400000000 ] - [ 0.0017555700000000, -0.0059518300000000, -0.0011026300000000 ] - [ -0.0018532500000000, -0.0031598300000000, 0.0000503300000000 ] - [ 0.0003301100000000, 0.0004663900000000, 0.0002059300000000 ] - [ -0.0000055700000000, 0.0007572700000000, -0.0004443200000000 ] - [ 0.0067736900000000, 0.0172289200000000, -0.0065812100000000 ] - [ 0.0007761900000000, 0.0021730000000000, -0.0008232500000000 ] - [ 0.0007156100000000, -0.0076540800000000, 0.0006427600000000 ] - [ 0.0000390100000000, -0.0003638100000000, -0.0000485900000000 ] - [ 0.0003014600000000, -0.0014109600000000, 0.0006590000000000 ] - [ 0.0002329400000000, -0.0025770200000000, 0.0003380500000000 ] - [ -0.0005866200000000, 0.0016578700000000, 0.0002546300000000 ] - [ -0.0027697200000000, 0.0022660700000000, -0.0029324400000000 ] - [ 0.0094142100000000, 0.0826938500000000, -0.0216025000000000 ] - [ 0.0011023500000000, 0.0011500100000000, 0.0009724700000000 ] - [ 0.0010973400000000, -0.0017275400000000, -0.0026950200000000 ] - [ -0.0000856300000000, -0.0001837600000000, -0.0004073200000000 ] - [ -0.0003916600000000, -0.0018846600000000, -0.0020364800000000 ] - [ -0.0007585400000000, -0.0036020600000000, -0.0005906100000000 ] - [ -0.0001988100000000, 0.0003704400000000, 0.0006048900000000 ] - [ -0.0002314700000000, 0.0013141000000000, -0.0000364400000000 ] - [ -0.0382678300000000, 0.0951961100000000, 0.0355116300000000 ] - [ 0.0060766900000000, -0.0006740300000000, 0.0056484200000000 ] - [ 0.0000962300000000, -0.0005271900000000, -0.0002569700000000 ] - [ 0.0001508200000000, -0.0000501700000000, 0.0001113000000000 ] - [ -0.0029673200000000, -0.0021584600000000, -0.0014050500000000 ] - [ -0.0017973500000000, -0.0053076800000000, 0.0015518100000000 ] - [ 0.0004202800000000, 0.0002765800000000, -0.0005501600000000 ] - [ -0.0001777900000000, 0.0003143500000000, 0.0002337400000000 ] - [ 0.0404690900000000, 0.1187543700000000, 0.0333541000000000 ] - [ 0.0041751800000000, 0.0034641400000000, 0.0021184500000000 ] - [ -0.0001339600000000, -0.0024929500000000, 0.0008984000000000 ] - [ -0.0000583900000000, 0.0001504400000000, -0.0000600200000000 ] - [ 0.0002011900000000, -0.0022190800000000, -0.0001421000000000 ] - [ 0.0021406600000000, -0.0051119800000000, 0.0001876100000000 ] - [ -0.0000494200000000, 0.0008303500000000, -0.0000970000000000 ] - [ -0.0004218000000000, 0.0003768900000000, -0.0010809900000000 ] - [ 0.0021432700000000, 0.0030762400000000, 0.0026617200000000 ] - [ -0.0000414700000000, 0.0001220100000000, 0.0014140600000000 ] - [ 0.0001236800000000, -0.0008824000000000, -0.0007204100000000 ] - [ -0.0001123000000000, 0.0001273600000000, -0.0004248400000000 ] - [ 0.0011545800000000, -0.0009043700000000, -0.0013970000000000 ] - [ 0.0025126200000000, -0.0126021500000000, -0.0079428100000000 ] - [ -0.0002286600000000, 0.0004636800000000, 0.0001898100000000 ] - [ -0.0035112200000000, -0.0024691200000000, 0.0115490800000000 ] - [ 0.0174077300000000, 0.0026449000000000, -0.0007983600000000 ] - [ 0.0065205500000000, -0.0070853600000000, 0.0023503400000000 ] - [ 0.0008679600000000, 0.0008384800000000, -0.0003728600000000 ] - [ 0.0000855100000000, 0.0001930600000000, -0.0000420000000000 ] - [ -0.0002434700000000, 0.0017114500000000, -0.0014356100000000 ] - [ -0.0048039100000000, 0.0298090400000000, -0.0082678000000000 ] - [ 0.0000532600000000, -0.0004416200000000, 0.0005154900000000 ] - [ -0.0001056400000000, -0.0006598900000000, 0.0012248300000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0258928300000000, -0.0102386100000000, 0.0122998500000000 ] - [ 0.0255068900000000, 0.0123729200000000, -0.0097841400000000 ] - [ 0.0000757400000000, -0.0010543600000000, 0.0011263400000000 ] - [ 0.0000904800000000, -0.0001868500000000, -0.0002296700000000 ] - [ 0.0021526600000000, -0.0077627300000000, 0.0017187300000000 ] - [ -0.0027744100000000, -0.0027941000000000, -0.0000619000000000 ] - [ 0.0001129200000000, 0.0004504800000000, 0.0001579600000000 ] - [ 0.0003687000000000, 0.0007440100000000, -0.0010980600000000 ] - [ 0.0260449100000000, -0.0330212300000000, -0.0412458000000000 ] - [ 0.0062082600000000, 0.0027782900000000, -0.0026558900000000 ] - [ 0.0017368900000000, -0.0061017700000000, 0.0023580500000000 ] - [ 0.0001142400000000, -0.0002677400000000, -0.0002742300000000 ] - [ 0.0017862500000000, -0.0020808500000000, 0.0022681000000000 ] - [ 0.0008683800000000, -0.0010398000000000, 0.0025743500000000 ] - [ -0.0002819400000000, 0.0007101500000000, -0.0000996000000000 ] - [ -0.0006650100000000, -0.0006098100000000, -0.0020800400000000 ] - [ -0.0060785500000000, 0.0287398300000000, 0.0234872600000000 ] - [ 0.0000815000000000, 0.0018456200000000, 0.0008876200000000 ] - [ 0.0026388000000000, -0.0087058800000000, -0.0060023800000000 ] - [ -0.0002698200000000, -0.0012197400000000, -0.0009457000000000 ] - [ 0.0003958600000000, -0.0017267700000000, -0.0018102400000000 ] - [ -0.0000316600000000, -0.0032511600000000, -0.0017514700000000 ] - [ -0.0006027200000000, 0.0016315600000000, 0.0014848600000000 ] - [ -0.0000270600000000, 0.0063699500000000, 0.0006218800000000 ] - [ -0.0084733000000000, 0.3842205300000000, 0.0628858300000000 ] - [ 0.0054513400000000, 0.0024582300000000, 0.0007995400000000 ] - [ 0.0005329400000000, -0.0019516700000000, -0.0010289100000000 ] - [ 0.0000529200000000, -0.0006875900000000, -0.0000947700000000 ] - [ 0.0001951900000000, -0.0053600000000000, -0.0015025500000000 ] - [ -0.0012082800000000, -0.0064629300000000, -0.0007674000000000 ] - [ 0.0002426500000000, 0.0005556500000000, 0.0001993900000000 ] - [ -0.0001835200000000, 0.0014169800000000, -0.0004747000000000 ] - [ -0.0108948000000000, 0.0039962300000000, 0.0019446900000000 ] - [ -0.0112007100000000, 0.0020732200000000, 0.0090459600000000 ] - [ -0.0012715500000000, 0.0010170600000000, -0.0014576700000000 ] - [ -0.0002586200000000, 0.0002628300000000, 0.0003749600000000 ] - [ -0.0009994900000000, 0.0030560500000000, -0.0020537400000000 ] - [ 0.0010942700000000, 0.0006146000000000, 0.0000879600000000 ] - [ 0.0001138500000000, -0.0000114400000000, 0.0002565500000000 ] - [ -0.0000105900000000, -0.0004418500000000, 0.0009992400000000 ] - [ 0.0058797400000000, -0.0500895500000000, -0.0043393700000000 ] - [ -0.0085491600000000, -0.0116653900000000, -0.0024227100000000 ] - [ 0.0001004200000000, 0.0009827700000000, -0.0001094800000000 ] - [ -0.0003088700000000, 0.0002603300000000, 0.0002043600000000 ] - [ -0.0020925600000000, 0.0057811800000000, 0.0009185700000000 ] - [ 0.0015134700000000, 0.0033034200000000, 0.0001195000000000 ] - [ 0.0000082000000000, -0.0006139100000000, -0.0000382300000000 ] - [ 0.0003447400000000, -0.0006139600000000, 0.0002782900000000 ] - [ -0.0070395600000000, -0.0181017600000000, 0.0064888800000000 ] - [ -0.0009712700000000, -0.0013388900000000, 0.0009994500000000 ] - [ -0.0005290400000000, 0.0068301500000000, -0.0004692700000000 ] - [ 0.0001555900000000, 0.0012017900000000, -0.0001206000000000 ] - [ -0.0001092700000000, 0.0022492700000000, -0.0005005700000000 ] - [ -0.0000355500000000, 0.0017429300000000, -0.0004998100000000 ] - [ 0.0003906300000000, -0.0008157500000000, -0.0004099100000000 ] - [ 0.0025769300000000, -0.0031047200000000, 0.0031028300000000 ] - [ -0.0084260800000000, -0.0811169100000000, 0.0190330900000000 ] - [ -0.0011393000000000, -0.0009602300000000, -0.0010764300000000 ] - [ -0.0010546700000000, 0.0015396200000000, 0.0025955500000000 ] - [ 0.0001295200000000, 0.0003762700000000, 0.0005120000000000 ] - [ 0.0004352200000000, 0.0020796900000000, 0.0019113700000000 ] - [ 0.0008053700000000, 0.0034067000000000, 0.0007040300000000 ] - [ 0.0001527500000000, -0.0001802100000000, -0.0004979200000000 ] - [ 0.0001890200000000, -0.0015079300000000, -0.0000669500000000 ] - [ 0.0355566000000000, -0.0931844000000000, -0.0333082700000000 ] - [ -0.0057137300000000, 0.0007733100000000, -0.0053894300000000 ] - [ -0.0003595800000000, 0.0003558400000000, 0.0005271700000000 ] - [ -0.0004161700000000, 0.0002216100000000, -0.0003817400000000 ] - [ 0.0026687100000000, 0.0023257000000000, 0.0016640400000000 ] - [ 0.0015517500000000, 0.0051440500000000, -0.0018176800000000 ] - [ -0.0001579400000000, -0.0001059300000000, 0.0002825300000000 ] - [ 0.0004433200000000, -0.0004876800000000, 0.0000344900000000 ] - [ -0.0447103700000000, -0.1270956600000000, -0.0374439700000000 ] - [ -0.0040855600000000, -0.0026211600000000, -0.0020869200000000 ] - [ 0.0000657100000000, 0.0016699400000000, -0.0008740500000000 ] - [ -0.0000091100000000, 0.0006831000000000, 0.0000336200000000 ] - [ -0.0002779600000000, 0.0030402700000000, 0.0001549600000000 ] - [ -0.0021879800000000, 0.0042763100000000, -0.0002079400000000 ] - [ 0.0001164400000000, 0.0000032100000000, 0.0000727200000000 ] - [ 0.0004889400000000, -0.0012133400000000, 0.0011105800000000 ] - [ -0.0022295000000000, -0.0033268700000000, -0.0024406900000000 ] - [ -0.0000520100000000, 0.0001189300000000, -0.0016238200000000 ] - [ -0.0000374300000000, 0.0006193100000000, 0.0005111400000000 ] - [ 0.0002031000000000, 0.0001417700000000, 0.0006304500000000 ] - [ -0.0010692500000000, 0.0011741100000000, 0.0011852600000000 ] - [ -0.0023859300000000, 0.0122870700000000, 0.0081354300000000 ] - [ 0.0001437400000000, -0.0002056700000000, 0.0000264100000000 ] - [ 0.0034609000000000, 0.0022044300000000, -0.0118620500000000 ] - [ -0.0174889900000000, -0.0023635500000000, 0.0007417000000000 ] - [ -0.0065213900000000, 0.0067114300000000, -0.0023459500000000 ] - [ -0.0008823000000000, -0.0005456800000000, 0.0003964700000000 ] - [ -0.0000904900000000, -0.0004883100000000, 0.0000209700000000 ] - [ 0.0002318600000000, -0.0019878000000000, 0.0014601000000000 ] - [ 0.0047263300000000, -0.0292073800000000, 0.0080702700000000 ] - [ -0.0000455200000000, 0.0001427000000000, -0.0005401400000000 ] - [ 0.0001111100000000, 0.0009581100000000, -0.0012126200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0102688500000000, -0.0302031100000000, -0.0253031100000000 ] - [ -0.0282502600000000, -0.0002098400000000, 0.0177341600000000 ] - [ 0.0020246400000000, -0.0016305300000000, 0.0044718900000000 ] - [ -0.0018873000000000, -0.0006245000000000, 0.0029443100000000 ] - [ -0.0028981100000000, 0.0003750600000000, -0.0048674900000000 ] - [ 0.0017198000000000, -0.0013937500000000, -0.0059514900000000 ] - [ 0.0009978000000000, -0.0012030100000000, 0.0039402700000000 ] - [ -0.0005162100000000, -0.0006150500000000, 0.0027331300000000 ] - [ -0.0146895500000000, 0.0301983400000000, 0.0035447200000000 ] - [ -0.0037591600000000, 0.0013594100000000, 0.0057050800000000 ] - [ 0.0024966200000000, -0.0078299800000000, 0.0069560800000000 ] - [ -0.0006097300000000, -0.0010008700000000, 0.0033526200000000 ] - [ -0.0006551400000000, -0.0021760200000000, 0.0012651700000000 ] - [ 0.0001650500000000, -0.0027577500000000, -0.0052071700000000 ] - [ 0.0002783400000000, 0.0007237000000000, 0.0050012200000000 ] - [ -0.0003647500000000, 0.0015580100000000, 0.0010584400000000 ] - [ -0.0183070600000000, 0.0042165000000000, 0.0492967200000000 ] - [ 0.0008509500000000, -0.0014236500000000, 0.0037001000000000 ] - [ -0.0001656200000000, -0.0023418300000000, 0.0004150400000000 ] - [ 0.0010891600000000, 0.0012797000000000, 0.0037204200000000 ] - [ -0.0008633300000000, 0.0006359200000000, 0.0037869900000000 ] - [ -0.0005876700000000, -0.0004369100000000, -0.0024755100000000 ] - [ -0.0010646400000000, -0.0010045300000000, 0.0051236500000000 ] - [ 0.0011451900000000, -0.0005437300000000, 0.0007657100000000 ] - [ 0.0247534000000000, -0.0621681500000000, -0.3239996700000000 ] - [ 0.0013742800000000, -0.0011098300000000, 0.0041117400000000 ] - [ -0.0002870700000000, -0.0007188400000000, 0.0039945200000000 ] - [ 0.0003937800000000, -0.0004046600000000, 0.0038483000000000 ] - [ 0.0004691000000000, 0.0012115200000000, -0.0024409100000000 ] - [ 0.0005471800000000, 0.0010757200000000, -0.0034512200000000 ] - [ 0.0003692900000000, -0.0001086100000000, 0.0047893200000000 ] - [ -0.0005977800000000, -0.0001628100000000, 0.0027921300000000 ] - [ 0.0104287600000000, 0.0071835400000000, 0.0189185500000000 ] - [ 0.0060143800000000, -0.0023472500000000, -0.0082345300000000 ] - [ -0.0030308700000000, 0.0020162700000000, -0.0044649100000000 ] - [ 0.0011670600000000, 0.0009304800000000, -0.0024093100000000 ] - [ 0.0011883800000000, 0.0025866300000000, 0.0009221100000000 ] - [ -0.0003907600000000, 0.0012363100000000, 0.0049496800000000 ] - [ -0.0013160700000000, 0.0008126200000000, -0.0032135400000000 ] - [ 0.0004480800000000, 0.0000006700000000, -0.0018943700000000 ] - [ 0.0221932300000000, 0.0040583200000000, 0.0749760000000000 ] - [ 0.0072435000000000, 0.0069950100000000, 0.0022720300000000 ] - [ -0.0007216600000000, 0.0009008200000000, -0.0027238500000000 ] - [ 0.0005127000000000, 0.0003007500000000, -0.0017461900000000 ] - [ 0.0000751800000000, -0.0015789500000000, 0.0027533500000000 ] - [ -0.0013478400000000, 0.0008170700000000, 0.0025744100000000 ] - [ -0.0003486800000000, 0.0003425300000000, -0.0031217900000000 ] - [ 0.0007184400000000, 0.0003700500000000, -0.0020074000000000 ] - [ 0.0036399300000000, -0.0147371700000000, -0.0066885500000000 ] - [ -0.0000814500000000, 0.0016220300000000, -0.0034729200000000 ] - [ -0.0006859100000000, 0.0047257800000000, -0.0022932600000000 ] - [ -0.0002516400000000, -0.0000649800000000, -0.0019654900000000 ] - [ 0.0006162400000000, 0.0003266600000000, -0.0017316600000000 ] - [ 0.0006156300000000, 0.0001886300000000, 0.0016933800000000 ] - [ 0.0001783800000000, 0.0000804400000000, -0.0046478800000000 ] - [ -0.0013783900000000, -0.0010141800000000, -0.0002712900000000 ] - [ -0.0163652500000000, -0.0214803800000000, 0.0724234900000000 ] - [ -0.0009137900000000, 0.0010565900000000, -0.0032365000000000 ] - [ 0.0007298800000000, -0.0002099800000000, -0.0032250400000000 ] - [ -0.0008355100000000, -0.0000848600000000, -0.0032924100000000 ] - [ -0.0000242100000000, -0.0023229100000000, -0.0021039400000000 ] - [ -0.0000022000000000, -0.0007441300000000, 0.0032194600000000 ] - [ 0.0010601800000000, 0.0004444500000000, -0.0041859500000000 ] - [ 0.0002029100000000, -0.0000674800000000, -0.0014325500000000 ] - [ -0.0364529100000000, 0.0338748500000000, 0.0763009400000000 ] - [ -0.0072022600000000, 0.0089267500000000, -0.0005240000000000 ] - [ 0.0014906700000000, 0.0002689800000000, -0.0024707000000000 ] - [ -0.0020281500000000, 0.0002639800000000, -0.0029814700000000 ] - [ -0.0024203200000000, -0.0022100500000000, 0.0046091000000000 ] - [ -0.0001983900000000, -0.0018953200000000, 0.0038678400000000 ] - [ 0.0008881400000000, 0.0002066000000000, -0.0026256100000000 ] - [ -0.0004832400000000, -0.0000493000000000, -0.0022905300000000 ] - [ 0.0131057100000000, 0.0362332700000000, 0.0639456600000000 ] - [ -0.0014484800000000, -0.0004681500000000, -0.0024429000000000 ] - [ 0.0009539200000000, 0.0020126200000000, -0.0029637900000000 ] - [ -0.0003147800000000, 0.0011394000000000, -0.0020511600000000 ] - [ -0.0000477300000000, 0.0009901000000000, 0.0002937100000000 ] - [ 0.0009624700000000, -0.0010068500000000, 0.0041501800000000 ] - [ 0.0002837300000000, 0.0010631000000000, -0.0027354900000000 ] - [ 0.0010960400000000, -0.0004064800000000, -0.0015679900000000 ] - [ -0.0029885300000000, 0.0021465300000000, 0.0023235400000000 ] - [ 0.0005369600000000, 0.0010261700000000, -0.0027055800000000 ] - [ 0.0005832600000000, -0.0010269300000000, 0.0005659200000000 ] - [ 0.0002144300000000, 0.0008388900000000, -0.0023003400000000 ] - [ 0.0004732900000000, -0.0026988000000000, -0.0028068600000000 ] - [ 0.0005618900000000, -0.0027780000000000, 0.0003560700000000 ] - [ -0.0004657900000000, 0.0020579900000000, -0.0024846400000000 ] - [ 0.0035062300000000, 0.0077196400000000, -0.0138238100000000 ] - [ 0.0100150500000000, 0.0009821800000000, -0.0077678700000000 ] - [ 0.0096495400000000, 0.0083061300000000, 0.0134405700000000 ] - [ -0.0018561600000000, -0.0010473500000000, 0.0019960100000000 ] - [ 0.0000065300000000, -0.0005082700000000, 0.0034941400000000 ] - [ 0.0009835600000000, -0.0026417900000000, 0.0005299500000000 ] - [ 0.0096043200000000, -0.0084222700000000, -0.0188539900000000 ] - [ 0.0000487800000000, 0.0000734100000000, 0.0038743300000000 ] - [ -0.0018364300000000, 0.0021196500000000, 0.0059544700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0101041900000000, 0.0300487600000000, 0.0251589600000000 ] - [ 0.0282978700000000, 0.0005983900000000, -0.0175560600000000 ] - [ -0.0022535800000000, 0.0014211000000000, -0.0043036400000000 ] - [ 0.0016609300000000, 0.0008337900000000, -0.0031142600000000 ] - [ 0.0026616600000000, -0.0001708100000000, 0.0050104900000000 ] - [ -0.0019459700000000, 0.0011833600000000, 0.0057858800000000 ] - [ -0.0007670100000000, 0.0014156900000000, -0.0041073200000000 ] - [ 0.0007409300000000, 0.0004055900000000, -0.0025653400000000 ] - [ 0.0145958600000000, -0.0303514700000000, -0.0036162400000000 ] - [ 0.0036757100000000, -0.0014630300000000, -0.0055315500000000 ] - [ -0.0024018700000000, 0.0079256300000000, -0.0067668200000000 ] - [ 0.0006983700000000, 0.0009061800000000, -0.0035365900000000 ] - [ 0.0007480200000000, 0.0020720100000000, -0.0010903600000000 ] - [ -0.0000773800000000, 0.0028621400000000, 0.0050392400000000 ] - [ -0.0003703700000000, -0.0008105700000000, -0.0051739600000000 ] - [ 0.0002785400000000, -0.0014672200000000, -0.0008744500000000 ] - [ 0.0184757800000000, -0.0041374600000000, -0.0498144600000000 ] - [ -0.0009797500000000, 0.0017013600000000, -0.0036982200000000 ] - [ 0.0002854300000000, 0.0020683000000000, -0.0003947000000000 ] - [ -0.0009675700000000, -0.0010079200000000, -0.0037361700000000 ] - [ 0.0009841000000000, -0.0003631000000000, -0.0037757800000000 ] - [ 0.0007151000000000, 0.0001636200000000, 0.0024786500000000 ] - [ 0.0009433600000000, 0.0012678000000000, -0.0051247500000000 ] - [ -0.0012762100000000, 0.0002623800000000, -0.0007602600000000 ] - [ -0.0271163000000000, 0.0584713200000000, 0.3264408600000000 ] - [ -0.0013017600000000, 0.0008157800000000, -0.0044486400000000 ] - [ 0.0002015400000000, 0.0010131800000000, -0.0043176800000000 ] - [ -0.0004818200000000, 0.0001097800000000, -0.0035266100000000 ] - [ -0.0005548700000000, -0.0015019400000000, 0.0021021500000000 ] - [ -0.0006316100000000, -0.0007753800000000, 0.0037803700000000 ] - [ -0.0002842800000000, -0.0001851600000000, -0.0044648100000000 ] - [ 0.0006845900000000, 0.0004601600000000, -0.0031179900000000 ] - [ -0.0101904300000000, -0.0075470400000000, -0.0184353400000000 ] - [ -0.0058267100000000, 0.0027049900000000, 0.0078080300000000 ] - [ 0.0027987600000000, -0.0023819000000000, 0.0039650800000000 ] - [ -0.0014023700000000, -0.0005683100000000, 0.0029134000000000 ] - [ -0.0014179600000000, -0.0022060800000000, -0.0014121500000000 ] - [ 0.0001567100000000, -0.0016025800000000, -0.0044558600000000 ] - [ 0.0015464400000000, -0.0004533300000000, 0.0037129800000000 ] - [ -0.0002135100000000, -0.0003613200000000, 0.0013915400000000 ] - [ -0.0193360200000000, -0.0045668000000000, -0.0729583500000000 ] - [ -0.0069006500000000, -0.0071412200000000, -0.0024386400000000 ] - [ 0.0003833900000000, -0.0007551800000000, 0.0025561600000000 ] - [ -0.0008524000000000, -0.0004461200000000, 0.0019155600000000 ] - [ -0.0004109700000000, 0.0014391800000000, -0.0029137800000000 ] - [ 0.0010071600000000, -0.0006735400000000, -0.0024067900000000 ] - [ 0.0006860000000000, -0.0004907800000000, 0.0032919400000000 ] - [ -0.0003789700000000, -0.0002251400000000, 0.0018404200000000 ] - [ -0.0038513300000000, 0.0139302400000000, 0.0065289400000000 ] - [ -0.0001127200000000, -0.0007887500000000, 0.0036533400000000 ] - [ 0.0008796700000000, -0.0055752000000000, 0.0024517000000000 ] - [ 0.0004466400000000, 0.0009041500000000, 0.0018015000000000 ] - [ -0.0004218100000000, 0.0005122400000000, 0.0018997500000000 ] - [ -0.0004211200000000, -0.0010293600000000, -0.0018653500000000 ] - [ -0.0003770300000000, 0.0007588700000000, 0.0044681800000000 ] - [ 0.0011820900000000, 0.0001828200000000, 0.0004300900000000 ] - [ 0.0183965900000000, 0.0246591600000000, -0.0769734700000000 ] - [ 0.0008732800000000, -0.0008662800000000, 0.0031398600000000 ] - [ -0.0006819000000000, 0.0000244600000000, 0.0031157300000000 ] - [ 0.0008807200000000, 0.0002765300000000, 0.0034011700000000 ] - [ 0.0000669900000000, 0.0025050800000000, 0.0019990800000000 ] - [ 0.0000409000000000, 0.0005461700000000, -0.0031222900000000 ] - [ -0.0011022500000000, -0.0002485700000000, 0.0042862900000000 ] - [ -0.0002468000000000, -0.0001253000000000, 0.0013272100000000 ] - [ 0.0347679700000000, -0.0320239100000000, -0.0753764700000000 ] - [ 0.0075262900000000, -0.0087872000000000, 0.0007851300000000 ] - [ -0.0017545300000000, -0.0004407400000000, 0.0027403000000000 ] - [ 0.0017653700000000, -0.0000936500000000, 0.0027133600000000 ] - [ 0.0021533300000000, 0.0023806000000000, -0.0043329400000000 ] - [ -0.0000625000000000, 0.0017139200000000, -0.0041274000000000 ] - [ -0.0006226000000000, -0.0000340600000000, 0.0023563600000000 ] - [ 0.0007463400000000, -0.0001243300000000, 0.0025586800000000 ] - [ -0.0134995900000000, -0.0380442900000000, -0.0641300900000000 ] - [ 0.0015253700000000, 0.0013119500000000, 0.0024829100000000 ] - [ -0.0010222500000000, -0.0028430900000000, 0.0029887200000000 ] - [ 0.0002482800000000, -0.0003058000000000, 0.0020269100000000 ] - [ -0.0000245400000000, -0.0001565700000000, -0.0002622500000000 ] - [ -0.0010320800000000, 0.0001683400000000, -0.0041830300000000 ] - [ -0.0002132800000000, -0.0002310500000000, 0.0027086100000000 ] - [ -0.0010330900000000, -0.0004267100000000, 0.0015951800000000 ] - [ 0.0029162900000000, -0.0024128400000000, -0.0021143200000000 ] - [ -0.0006303900000000, -0.0007578700000000, 0.0024916600000000 ] - [ -0.0004978900000000, 0.0007697400000000, -0.0007836500000000 ] - [ -0.0001235400000000, -0.0005790800000000, 0.0025113900000000 ] - [ -0.0003869700000000, 0.0029663200000000, 0.0025994900000000 ] - [ -0.0004406500000000, 0.0024531300000000, -0.0001980400000000 ] - [ 0.0003818700000000, -0.0017992300000000, 0.0027032500000000 ] - [ -0.0035613400000000, -0.0080239400000000, 0.0135011800000000 ] - [ -0.0099966900000000, -0.0006823900000000, 0.0077613100000000 ] - [ -0.0095131900000000, -0.0085483500000000, -0.0133446500000000 ] - [ 0.0018462700000000, 0.0013459100000000, -0.0019705900000000 ] - [ -0.0000127700000000, 0.0002094000000000, -0.0035180800000000 ] - [ -0.0009899800000000, 0.0023531300000000, -0.0005141000000000 ] - [ -0.0096003400000000, 0.0086822200000000, 0.0188911100000000 ] - [ -0.0000430100000000, -0.0003708500000000, -0.0039017300000000 ] - [ 0.0018501700000000, -0.0018321200000000, -0.0059541100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0699703600000000, 0.0350411500000000, 0.0573804300000000 ] - [ -0.0033252300000000, -0.0011491200000000, 0.0015887300000000 ] - [ -0.0011608600000000, 0.0000002200000000, -0.0012107000000000 ] - [ 0.0010106000000000, 0.0003447800000000, -0.0012567800000000 ] - [ -0.0014960100000000, -0.0003195700000000, 0.0022375000000000 ] - [ 0.0009399400000000, 0.0015178100000000, 0.0007397700000000 ] - [ 0.0002010300000000, 0.0005132900000000, -0.0010555100000000 ] - [ -0.0000718200000000, 0.0002548100000000, -0.0007717100000000 ] - [ 0.1097251700000000, -0.0199981600000000, 0.0347354100000000 ] - [ -0.0018710800000000, -0.0015416100000000, -0.0009481500000000 ] - [ 0.0000798200000000, -0.0003891000000000, -0.0025808200000000 ] - [ 0.0003382100000000, 0.0006606000000000, -0.0016768900000000 ] - [ 0.0022143700000000, 0.0002798700000000, -0.0002286600000000 ] - [ -0.0013066300000000, 0.0005555600000000, 0.0009463700000000 ] - [ -0.0001217200000000, -0.0002798300000000, -0.0012079700000000 ] - [ -0.0009915700000000, -0.0006663300000000, 0.0013752400000000 ] - [ 0.0018187600000000, 0.0053500600000000, 0.0019112200000000 ] - [ -0.0009381900000000, -0.0007922100000000, -0.0035356400000000 ] - [ 0.0068360600000000, -0.0085689600000000, -0.0090990400000000 ] - [ -0.0002690400000000, 0.0002713200000000, -0.0011838300000000 ] - [ 0.0002082100000000, 0.0003815600000000, -0.0004404800000000 ] - [ -0.0004368900000000, 0.0016982800000000, 0.0029573700000000 ] - [ 0.0005024500000000, -0.0003595900000000, -0.0015837400000000 ] - [ -0.0007904600000000, -0.0007615100000000, 0.0002235300000000 ] - [ 0.0103634700000000, 0.0110972000000000, 0.0103669400000000 ] - [ -0.0111746000000000, -0.0114185900000000, -0.0060484800000000 ] - [ 0.0007779200000000, -0.0009987300000000, -0.0030626700000000 ] - [ -0.0002835400000000, -0.0000057700000000, -0.0011152300000000 ] - [ 0.0021255600000000, 0.0007232900000000, 0.0011369700000000 ] - [ -0.0034406100000000, 0.0013636700000000, 0.0004220600000000 ] - [ -0.0000298800000000, -0.0001490900000000, -0.0012593700000000 ] - [ 0.0002078100000000, 0.0002714400000000, -0.0004888200000000 ] - [ -0.2646629100000000, -0.0102821600000000, -0.1699990700000000 ] - [ 0.0013858100000000, 0.0005563900000000, -0.0007326900000000 ] - [ 0.0006982900000000, -0.0002946700000000, 0.0011569800000000 ] - [ -0.0008084500000000, -0.0001903300000000, 0.0013885800000000 ] - [ -0.0005969300000000, 0.0000512000000000, -0.0014410500000000 ] - [ 0.0003386400000000, -0.0003617100000000, -0.0009501400000000 ] - [ 0.0003521400000000, 0.0000115000000000, 0.0010988000000000 ] - [ 0.0007255900000000, -0.0003867500000000, -0.0000036700000000 ] - [ -0.0169215100000000, -0.0063737100000000, -0.0071189500000000 ] - [ 0.0066017700000000, 0.0028825300000000, -0.0015188400000000 ] - [ 0.0002661500000000, 0.0002596900000000, 0.0010689300000000 ] - [ -0.0005100200000000, -0.0001619600000000, 0.0006127700000000 ] - [ -0.0004580900000000, 0.0003205200000000, -0.0018307500000000 ] - [ 0.0007662400000000, -0.0017792300000000, -0.0004190100000000 ] - [ 0.0001614600000000, -0.0003345900000000, 0.0010842900000000 ] - [ 0.0002308800000000, -0.0001638300000000, 0.0004251600000000 ] - [ -0.0018517800000000, -0.0116733700000000, 0.0145217100000000 ] - [ 0.0003516700000000, 0.0012719800000000, 0.0012912200000000 ] - [ -0.0009774200000000, 0.0040521100000000, 0.0013525800000000 ] - [ 0.0002939100000000, 0.0001736600000000, 0.0009142100000000 ] - [ -0.0003236900000000, 0.0001525400000000, 0.0005296700000000 ] - [ 0.0001168000000000, -0.0013798500000000, -0.0008904800000000 ] - [ -0.0004042600000000, 0.0008520300000000, 0.0007064700000000 ] - [ 0.0019281600000000, 0.0001740000000000, -0.0005420400000000 ] - [ -0.0016557200000000, -0.0024652200000000, -0.0023343200000000 ] - [ 0.0043276100000000, 0.0013248300000000, 0.0057048700000000 ] - [ -0.0025727400000000, 0.0004004500000000, 0.0049821500000000 ] - [ 0.0003634500000000, 0.0000640900000000, 0.0012309900000000 ] - [ -0.0005236100000000, -0.0000854300000000, -0.0001321700000000 ] - [ 0.0036731000000000, -0.0018416200000000, -0.0018785400000000 ] - [ -0.0003234800000000, 0.0001282300000000, 0.0013949500000000 ] - [ -0.0001818100000000, 0.0000431800000000, -0.0001050500000000 ] - [ 0.0012598300000000, -0.0011431500000000, -0.0035694700000000 ] - [ 0.0328113900000000, 0.0176057700000000, 0.0453681600000000 ] - [ -0.0013747700000000, -0.0001662600000000, 0.0016343400000000 ] - [ 0.0007072400000000, 0.0000722200000000, 0.0007843000000000 ] - [ -0.0011127200000000, -0.0001469700000000, -0.0002120300000000 ] - [ 0.0021867900000000, 0.0004562100000000, -0.0008902600000000 ] - [ 0.0001577400000000, -0.0000384500000000, 0.0007113100000000 ] - [ 0.0000896700000000, -0.0000520400000000, 0.0005832000000000 ] - [ 0.0428758900000000, -0.0278546900000000, -0.0014638300000000 ] - [ 0.0012488800000000, 0.0042926000000000, 0.0023244900000000 ] - [ -0.0008556800000000, -0.0002784400000000, 0.0010505500000000 ] - [ 0.0002187400000000, 0.0000449400000000, 0.0008044300000000 ] - [ -0.0019368400000000, -0.0010254200000000, 0.0004731500000000 ] - [ 0.0015521200000000, -0.0011825300000000, -0.0007166600000000 ] - [ 0.0000823500000000, 0.0002814200000000, 0.0007119400000000 ] - [ -0.0003800900000000, -0.0003307800000000, 0.0000743800000000 ] - [ 0.0010509000000000, -0.0006870100000000, -0.0002103300000000 ] - [ -0.0012523800000000, 0.0002489100000000, 0.0009987600000000 ] - [ 0.0002982300000000, 0.0000885000000000, -0.0014778600000000 ] - [ 0.0000646900000000, -0.0000134600000000, 0.0005826900000000 ] - [ 0.0002926700000000, 0.0010216300000000, 0.0007028500000000 ] - [ 0.0232660700000000, 0.0228873600000000, 0.0256867600000000 ] - [ 0.0003552200000000, -0.0008444700000000, 0.0019725100000000 ] - [ -0.0009150500000000, -0.0021068600000000, 0.0009994800000000 ] - [ -0.0114734400000000, -0.0015637700000000, 0.0028072400000000 ] - [ 0.0014957800000000, -0.0015633700000000, -0.0002074500000000 ] - [ 0.0007624200000000, 0.0003396200000000, -0.0000652700000000 ] - [ -0.0002289500000000, 0.0000972100000000, -0.0012138500000000 ] - [ -0.0015352800000000, 0.0046860500000000, -0.0037413600000000 ] - [ -0.0008301000000000, -0.0007180500000000, 0.0021852700000000 ] - [ -0.0002523700000000, -0.0003632500000000, -0.0012706800000000 ] - [ 0.0019502100000000, 0.0000853500000000, -0.0022513300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0705728900000000, -0.0351741900000000, -0.0574958900000000 ] - [ 0.0035496600000000, 0.0013512400000000, -0.0014303900000000 ] - [ 0.0009424400000000, -0.0002107800000000, 0.0013945400000000 ] - [ -0.0012482400000000, -0.0001376200000000, 0.0011022000000000 ] - [ 0.0012497700000000, 0.0005303300000000, -0.0021030300000000 ] - [ -0.0011478200000000, -0.0017336700000000, -0.0009279900000000 ] - [ 0.0000312800000000, -0.0003075000000000, 0.0008997500000000 ] - [ 0.0002956800000000, -0.0004695700000000, 0.0009544400000000 ] - [ -0.1165829500000000, 0.0216251700000000, -0.0401780000000000 ] - [ 0.0017947300000000, 0.0014572100000000, 0.0011397900000000 ] - [ 0.0000085700000000, 0.0004929000000000, 0.0027831700000000 ] - [ -0.0002517400000000, -0.0007575900000000, 0.0015125000000000 ] - [ -0.0021484600000000, -0.0003819000000000, 0.0004273000000000 ] - [ 0.0014115800000000, -0.0004636100000000, -0.0011444400000000 ] - [ 0.0000332200000000, 0.0001900000000000, 0.0010494900000000 ] - [ 0.0009071400000000, 0.0007666100000000, -0.0011887500000000 ] - [ -0.0019360900000000, -0.0056748400000000, -0.0019563700000000 ] - [ 0.0008205200000000, 0.0010655900000000, 0.0035609900000000 ] - [ -0.0068045400000000, 0.0083814700000000, 0.0091685100000000 ] - [ 0.0003963800000000, 0.0000036200000000, 0.0011879800000000 ] - [ -0.0000903200000000, -0.0001135600000000, 0.0004641900000000 ] - [ 0.0005745300000000, -0.0019671900000000, -0.0029725300000000 ] - [ -0.0006337900000000, 0.0006353100000000, 0.0016051100000000 ] - [ 0.0006707800000000, 0.0004730400000000, -0.0002118700000000 ] - [ -0.0105478200000000, -0.0108372200000000, -0.0102538700000000 ] - [ 0.0113381400000000, 0.0111772600000000, 0.0057918100000000 ] - [ -0.0008715300000000, 0.0013068800000000, 0.0027690000000000 ] - [ 0.0001981200000000, -0.0002892500000000, 0.0014546700000000 ] - [ -0.0022358900000000, -0.0010325700000000, -0.0014690000000000 ] - [ 0.0033728900000000, -0.0010621900000000, -0.0001269300000000 ] - [ 0.0001149900000000, -0.0001453600000000, 0.0016033900000000 ] - [ -0.0001215100000000, 0.0000188100000000, 0.0001747800000000 ] - [ 0.2736718000000000, 0.0080465400000000, 0.1758340600000000 ] - [ -0.0011541600000000, -0.0001920800000000, 0.0002338800000000 ] - [ -0.0009369300000000, -0.0000664800000000, -0.0016716900000000 ] - [ 0.0005802200000000, 0.0005563000000000, -0.0008983200000000 ] - [ 0.0003775200000000, 0.0003234600000000, 0.0009504500000000 ] - [ -0.0005871300000000, 0.0000017500000000, 0.0014714900000000 ] - [ -0.0001247400000000, 0.0003523000000000, -0.0006098900000000 ] - [ -0.0004921300000000, 0.0000274800000000, -0.0005077400000000 ] - [ 0.0174451400000000, 0.0061900100000000, 0.0071017000000000 ] - [ -0.0062990300000000, -0.0030381500000000, 0.0013661800000000 ] - [ -0.0006087000000000, -0.0001158900000000, -0.0012501500000000 ] - [ 0.0001745700000000, 0.0000167200000000, -0.0004509300000000 ] - [ 0.0001343600000000, -0.0004714100000000, 0.0016783200000000 ] - [ -0.0011216400000000, 0.0019301400000000, 0.0006012900000000 ] - [ 0.0001761200000000, 0.0001912600000000, -0.0009266700000000 ] - [ 0.0001091200000000, 0.0003132000000000, -0.0006018600000000 ] - [ 0.0017568200000000, 0.0109545900000000, -0.0147368200000000 ] - [ -0.0005505500000000, -0.0004326200000000, -0.0011326000000000 ] - [ 0.0011921700000000, -0.0049432700000000, -0.0011892800000000 ] - [ -0.0001020700000000, 0.0006634000000000, -0.0010911100000000 ] - [ 0.0005247700000000, 0.0006913300000000, -0.0003728700000000 ] - [ 0.0000744300000000, 0.0005381400000000, 0.0007293600000000 ] - [ 0.0002143700000000, -0.0000186000000000, -0.0008935600000000 ] - [ -0.0021280900000000, -0.0010077800000000, 0.0006998600000000 ] - [ 0.0016315400000000, 0.0022876100000000, 0.0025043700000000 ] - [ -0.0043755000000000, -0.0011373700000000, -0.0058210300000000 ] - [ 0.0026490200000000, -0.0005975900000000, -0.0051336500000000 ] - [ -0.0003224600000000, 0.0001270900000000, -0.0011389100000000 ] - [ 0.0005765500000000, 0.0002766000000000, 0.0000207500000000 ] - [ -0.0036064500000000, 0.0016278600000000, 0.0019940600000000 ] - [ 0.0002861600000000, 0.0000659800000000, -0.0013129400000000 ] - [ 0.0001367000000000, -0.0002325400000000, -0.0000056200000000 ] - [ -0.0009557700000000, 0.0009769700000000, 0.0033403200000000 ] - [ -0.0324263500000000, -0.0172913500000000, -0.0445248000000000 ] - [ 0.0011234200000000, -0.0000067700000000, -0.0013815200000000 ] - [ -0.0009778300000000, 0.0000981400000000, -0.0010636800000000 ] - [ 0.0008423300000000, 0.0003077400000000, 0.0004917100000000 ] - [ -0.0024502000000000, -0.0006380200000000, 0.0006428700000000 ] - [ 0.0001106100000000, 0.0002122800000000, -0.0009932600000000 ] - [ 0.0001699000000000, -0.0001196200000000, -0.0003221200000000 ] - [ -0.0437909000000000, 0.0277138600000000, 0.0014854900000000 ] - [ -0.0012072200000000, -0.0034673100000000, -0.0023130200000000 ] - [ 0.0007947300000000, -0.0005573600000000, -0.0010345000000000 ] - [ -0.0002866200000000, 0.0007916800000000, -0.0008388000000000 ] - [ 0.0018792900000000, 0.0018775100000000, -0.0004668500000000 ] - [ -0.0016273400000000, 0.0003454000000000, 0.0007049700000000 ] - [ -0.0000121800000000, 0.0005540900000000, -0.0007485700000000 ] - [ 0.0004494200000000, -0.0004997700000000, -0.0000557400000000 ] - [ -0.0011434100000000, 0.0004386400000000, 0.0004316200000000 ] - [ 0.0011729500000000, 0.0000128300000000, -0.0012321100000000 ] - [ -0.0002116200000000, -0.0003557100000000, 0.0012684400000000 ] - [ 0.0000268600000000, 0.0002795900000000, -0.0003815200000000 ] - [ -0.0002084200000000, -0.0007662200000000, -0.0009229700000000 ] - [ -0.0236635000000000, -0.0235745200000000, -0.0259596600000000 ] - [ -0.0004423800000000, 0.0011119000000000, -0.0017675400000000 ] - [ 0.0008326500000000, 0.0018614800000000, -0.0012172600000000 ] - [ 0.0115361500000000, 0.0018678200000000, -0.0028609900000000 ] - [ -0.0014790500000000, 0.0013201400000000, 0.0002890400000000 ] - [ -0.0007743600000000, -0.0000429000000000, 0.0000944000000000 ] - [ 0.0002240300000000, -0.0003963700000000, 0.0012077200000000 ] - [ 0.0015493900000000, -0.0049970100000000, 0.0037855400000000 ] - [ 0.0008199000000000, 0.0010263300000000, -0.0022414500000000 ] - [ 0.0002607800000000, 0.0000660900000000, 0.0012608100000000 ] - [ -0.0019538800000000, 0.0002056700000000, 0.0022987400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0321135200000000, 0.1409137400000000, 0.1267753800000000 ] - [ 0.0017487200000000, -0.0005927400000000, -0.0012394700000000 ] - [ -0.0006151000000000, -0.0003790300000000, -0.0003999400000000 ] - [ 0.0004576100000000, 0.0002919100000000, -0.0008663600000000 ] - [ -0.0024026700000000, 0.0013976300000000, 0.0025099200000000 ] - [ -0.0002089000000000, -0.0027995800000000, 0.0006684800000000 ] - [ -0.0001552500000000, 0.0000728000000000, -0.0005010600000000 ] - [ 0.0003856700000000, 0.0003825100000000, -0.0006150300000000 ] - [ -0.0221177900000000, 0.0536800400000000, -0.0084031800000000 ] - [ -0.0003691000000000, -0.0013356900000000, -0.0012904000000000 ] - [ 0.0009677200000000, -0.0032823500000000, -0.0013450800000000 ] - [ 0.0002687400000000, 0.0004785100000000, -0.0007821900000000 ] - [ 0.0002847800000000, 0.0018400400000000, 0.0017778200000000 ] - [ 0.0000204300000000, -0.0017646000000000, 0.0004385300000000 ] - [ 0.0001677200000000, -0.0008067900000000, -0.0010478900000000 ] - [ 0.0003319800000000, 0.0021334700000000, -0.0002343600000000 ] - [ -0.0009378200000000, -0.0031937300000000, 0.0030324900000000 ] - [ -0.0004577400000000, 0.0003065500000000, -0.0014142500000000 ] - [ 0.0042114100000000, -0.0070837300000000, -0.0084655800000000 ] - [ -0.0001130000000000, -0.0002328800000000, -0.0005750600000000 ] - [ 0.0000029500000000, -0.0002846200000000, -0.0001123000000000 ] - [ 0.0011760600000000, -0.0014606200000000, -0.0012943700000000 ] - [ 0.0001762800000000, 0.0007498700000000, -0.0012151600000000 ] - [ 0.0000169300000000, -0.0001162700000000, 0.0005673800000000 ] - [ 0.0106953000000000, -0.0040255300000000, 0.0075752900000000 ] - [ -0.0031172800000000, -0.0020307000000000, -0.0026753900000000 ] - [ 0.0004771900000000, -0.0010494000000000, -0.0023626500000000 ] - [ -0.0000402200000000, -0.0002299800000000, -0.0005897300000000 ] - [ 0.0008262100000000, -0.0030186400000000, 0.0022257800000000 ] - [ 0.0005149300000000, -0.0006460100000000, 0.0015870400000000 ] - [ 0.0002741800000000, 0.0000452100000000, -0.0004755700000000 ] - [ 0.0000058300000000, 0.0004075500000000, -0.0003438200000000 ] - [ -0.0101125800000000, -0.2106837500000000, -0.1579823800000000 ] - [ -0.0002572300000000, 0.0010109800000000, 0.0006105100000000 ] - [ -0.0000009000000000, 0.0004360000000000, 0.0003753500000000 ] - [ -0.0004908800000000, -0.0001140700000000, 0.0008694800000000 ] - [ -0.0002546500000000, -0.0009043700000000, -0.0015621300000000 ] - [ 0.0000687600000000, 0.0010285500000000, -0.0001404300000000 ] - [ 0.0002879300000000, 0.0003198500000000, 0.0007757700000000 ] - [ -0.0000900400000000, -0.0009169200000000, 0.0003492200000000 ] - [ -0.0132434200000000, 0.0287364600000000, 0.0358604900000000 ] - [ 0.0004444200000000, 0.0002454700000000, 0.0003141200000000 ] - [ 0.0001993200000000, 0.0004380200000000, 0.0006086300000000 ] - [ -0.0003735800000000, -0.0000419800000000, 0.0005630700000000 ] - [ 0.0010235800000000, 0.0013905400000000, -0.0024537100000000 ] - [ -0.0004519600000000, 0.0009172300000000, -0.0007029300000000 ] - [ 0.0002750200000000, -0.0001559000000000, 0.0001650700000000 ] - [ 0.0002211700000000, -0.0002018600000000, 0.0002712300000000 ] - [ -0.0082398600000000, 0.0006629700000000, -0.0195346400000000 ] - [ 0.0001124800000000, 0.0004941800000000, 0.0009212100000000 ] - [ -0.0005426300000000, 0.0039834900000000, 0.0012701800000000 ] - [ 0.0000916900000000, 0.0004375800000000, 0.0001478600000000 ] - [ 0.0001477200000000, 0.0004619600000000, -0.0001726500000000 ] - [ -0.0000908400000000, 0.0007362100000000, -0.0001925500000000 ] - [ -0.0003270200000000, 0.0005881000000000, 0.0013145000000000 ] - [ -0.0002554400000000, -0.0012362200000000, -0.0005543400000000 ] - [ -0.0006290900000000, 0.0014444100000000, -0.0032345100000000 ] - [ 0.0012322200000000, 0.0000161400000000, 0.0019144000000000 ] - [ -0.0018805700000000, -0.0003632700000000, 0.0040164600000000 ] - [ 0.0001657300000000, 0.0002367000000000, 0.0006474600000000 ] - [ -0.0000815500000000, 0.0013689800000000, -0.0004078000000000 ] - [ -0.0014385800000000, 0.0001434500000000, -0.0004342900000000 ] - [ -0.0003030200000000, -0.0001913500000000, 0.0008755000000000 ] - [ -0.0000463700000000, -0.0000024500000000, -0.0001680000000000 ] - [ -0.0029638000000000, 0.0020371200000000, -0.0005474000000000 ] - [ 0.0092236300000000, -0.0092522200000000, 0.0076566300000000 ] - [ -0.0008097100000000, -0.0001699700000000, 0.0011697400000000 ] - [ 0.0002152600000000, 0.0002011600000000, 0.0003087900000000 ] - [ 0.0000783600000000, 0.0025349000000000, -0.0007417600000000 ] - [ 0.0002804200000000, -0.0009080900000000, -0.0008207700000000 ] - [ -0.0001503300000000, -0.0001607600000000, 0.0003626800000000 ] - [ 0.0003286500000000, -0.0000456900000000, 0.0003954400000000 ] - [ -0.0184209900000000, -0.0039573200000000, -0.0033307600000000 ] - [ 0.0014656600000000, 0.0014664400000000, 0.0012675700000000 ] - [ -0.0003523700000000, 0.0004748100000000, 0.0005498200000000 ] - [ 0.0000382800000000, 0.0002231200000000, 0.0003724800000000 ] - [ -0.0002817800000000, 0.0004816000000000, -0.0020807700000000 ] - [ 0.0001374100000000, 0.0008012600000000, -0.0003361600000000 ] - [ -0.0001252700000000, 0.0003971600000000, 0.0004705600000000 ] - [ 0.0002372900000000, -0.0010230700000000, 0.0001765600000000 ] - [ -0.0004214300000000, 0.0006078200000000, -0.0002323100000000 ] - [ -0.0005090700000000, -0.0012745900000000, 0.0004236000000000 ] - [ -0.0008203700000000, -0.0008202300000000, 0.0007541400000000 ] - [ 0.0000564100000000, 0.0004509200000000, 0.0002436700000000 ] - [ 0.0000031500000000, 0.0011121200000000, 0.0004123100000000 ] - [ 0.0243816300000000, 0.0081108000000000, 0.0210638000000000 ] - [ 0.0001090600000000, -0.0005201100000000, 0.0009065900000000 ] - [ 0.0004913500000000, 0.0023825100000000, -0.0014157300000000 ] - [ 0.0001626300000000, 0.0034112200000000, 0.0019792100000000 ] - [ -0.0012989800000000, -0.0048223000000000, -0.0041737600000000 ] - [ 0.0000598200000000, -0.0005786200000000, -0.0004847900000000 ] - [ -0.0000921900000000, 0.0001833000000000, -0.0005969100000000 ] - [ 0.0003684600000000, 0.0023829800000000, 0.0003146200000000 ] - [ -0.0005377400000000, -0.0043743900000000, 0.0012921600000000 ] - [ -0.0000485300000000, -0.0003627600000000, -0.0007132700000000 ] - [ -0.0005540300000000, 0.0023588000000000, 0.0001145900000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0297985500000000, -0.1395812200000000, -0.1213487500000000 ] - [ -0.0015187000000000, 0.0008077900000000, 0.0014140500000000 ] - [ 0.0003848000000000, 0.0001694100000000, 0.0005649100000000 ] - [ -0.0006825400000000, -0.0000821600000000, 0.0006928500000000 ] - [ 0.0021935000000000, -0.0012013100000000, -0.0023426700000000 ] - [ -0.0000348200000000, 0.0025979700000000, -0.0008342900000000 ] - [ 0.0003815600000000, 0.0001401500000000, 0.0003244700000000 ] - [ -0.0001573100000000, -0.0005909000000000, 0.0007785600000000 ] - [ 0.0224675000000000, -0.0540449000000000, 0.0082319200000000 ] - [ 0.0002772800000000, 0.0012395200000000, 0.0014661100000000 ] - [ -0.0008842100000000, 0.0033850100000000, 0.0015177200000000 ] - [ -0.0001798900000000, -0.0005741900000000, 0.0005981000000000 ] - [ -0.0001905400000000, -0.0019344000000000, -0.0016028900000000 ] - [ 0.0000596800000000, 0.0018636800000000, -0.0006074200000000 ] - [ -0.0002560100000000, 0.0007097300000000, 0.0008579500000000 ] - [ -0.0004204200000000, -0.0020446500000000, 0.0004122500000000 ] - [ 0.0008187000000000, 0.0029822100000000, -0.0030186300000000 ] - [ 0.0003339500000000, -0.0000309500000000, 0.0014215500000000 ] - [ -0.0040757700000000, 0.0067742300000000, 0.0084303900000000 ] - [ 0.0002341300000000, 0.0005058200000000, 0.0005602300000000 ] - [ 0.0001225800000000, 0.0005552300000000, 0.0001124500000000 ] - [ -0.0010589100000000, 0.0011818200000000, 0.0012909400000000 ] - [ -0.0002980400000000, -0.0004733400000000, 0.0011972100000000 ] - [ -0.0001427100000000, -0.0001543900000000, -0.0005591500000000 ] - [ -0.0105402900000000, 0.0044031400000000, -0.0071527800000000 ] - [ 0.0032166400000000, 0.0017561500000000, 0.0023790700000000 ] - [ -0.0005620900000000, 0.0013415800000000, 0.0020312900000000 ] - [ -0.0000470100000000, -0.0000648000000000, 0.0009089800000000 ] - [ -0.0009116300000000, 0.0027284800000000, -0.0025627200000000 ] - [ -0.0006082000000000, 0.0009362000000000, -0.0012516800000000 ] - [ -0.0001879800000000, -0.0003398300000000, 0.0007904900000000 ] - [ 0.0000818700000000, -0.0001111800000000, 0.0000146900000000 ] - [ 0.0082982400000000, 0.2091362300000000, 0.1522252300000000 ] - [ 0.0004925800000000, -0.0006489500000000, -0.0011130300000000 ] - [ -0.0002275100000000, -0.0008002300000000, -0.0008729400000000 ] - [ 0.0002557500000000, 0.0004743800000000, -0.0003630000000000 ] - [ 0.0000165800000000, 0.0012701300000000, 0.0010622700000000 ] - [ -0.0002945700000000, -0.0013951000000000, 0.0006338000000000 ] - [ -0.0000533900000000, 0.0000394400000000, -0.0002668000000000 ] - [ 0.0003225700000000, 0.0005543300000000, -0.0008478700000000 ] - [ 0.0133181200000000, -0.0281755000000000, -0.0349430600000000 ] - [ -0.0001065100000000, -0.0003997800000000, -0.0004910700000000 ] - [ -0.0005364700000000, -0.0002931600000000, -0.0007716200000000 ] - [ 0.0000332700000000, -0.0001042800000000, -0.0003921700000000 ] - [ -0.0013826300000000, -0.0015489600000000, 0.0022950900000000 ] - [ 0.0001253400000000, -0.0007716800000000, 0.0008708600000000 ] - [ 0.0000644100000000, 0.0000083200000000, 0.0000090300000000 ] - [ 0.0001170000000000, 0.0003453300000000, -0.0004360600000000 ] - [ 0.0079909200000000, -0.0016047600000000, 0.0192674800000000 ] - [ -0.0003067000000000, 0.0003429500000000, -0.0007505900000000 ] - [ 0.0007333000000000, -0.0048128800000000, -0.0011002300000000 ] - [ 0.0001036500000000, 0.0004001600000000, -0.0003121900000000 ] - [ 0.0000443300000000, 0.0003773500000000, 0.0003454300000000 ] - [ 0.0002868900000000, -0.0015740500000000, 0.0000209400000000 ] - [ 0.0001315700000000, 0.0002511500000000, -0.0014687200000000 ] - [ 0.0000657700000000, 0.0003977600000000, 0.0007228400000000 ] - [ 0.0005758000000000, -0.0016607300000000, 0.0033178000000000 ] - [ -0.0012749500000000, 0.0001738300000000, -0.0020185200000000 ] - [ 0.0019229300000000, 0.0001756400000000, -0.0041075300000000 ] - [ -0.0001207200000000, -0.0000461700000000, -0.0005378700000000 ] - [ 0.0001231900000000, -0.0011739800000000, 0.0003104600000000 ] - [ 0.0014912400000000, -0.0003315100000000, 0.0005352700000000 ] - [ 0.0002564200000000, 0.0003827000000000, -0.0007637500000000 ] - [ 0.0000016800000000, -0.0001916900000000, 0.0000645100000000 ] - [ 0.0032162500000000, -0.0022174000000000, 0.0002528900000000 ] - [ -0.0089617900000000, 0.0093623900000000, -0.0073942100000000 ] - [ 0.0005437800000000, -0.0000035200000000, -0.0008959000000000 ] - [ -0.0004768000000000, -0.0000316200000000, -0.0005743000000000 ] - [ -0.0003370200000000, -0.0023634800000000, 0.0010098300000000 ] - [ -0.0005451900000000, 0.0007420800000000, 0.0005432400000000 ] - [ 0.0004122900000000, 0.0003312900000000, -0.0006274300000000 ] - [ -0.0000641300000000, -0.0001277000000000, -0.0001226400000000 ] - [ 0.0184719800000000, 0.0029417800000000, 0.0033107500000000 ] - [ -0.0013890500000000, -0.0006387000000000, -0.0012439200000000 ] - [ 0.0002824200000000, -0.0013099800000000, -0.0005202800000000 ] - [ -0.0001058600000000, 0.0006092500000000, -0.0003952400000000 ] - [ 0.0002132600000000, 0.0003512000000000, 0.0021162300000000 ] - [ -0.0002032700000000, -0.0016361300000000, 0.0003048900000000 ] - [ 0.0001918100000000, 0.0004336700000000, -0.0004910400000000 ] - [ -0.0001721800000000, 0.0001888900000000, -0.0001472100000000 ] - [ 0.0003403100000000, -0.0008774900000000, 0.0004436500000000 ] - [ 0.0004225400000000, 0.0015322000000000, -0.0006315600000000 ] - [ 0.0009081400000000, 0.0005625100000000, -0.0009710500000000 ] - [ 0.0000312600000000, -0.0001913500000000, -0.0000269800000000 ] - [ 0.0000867100000000, -0.0008495500000000, -0.0006217800000000 ] - [ -0.0244792900000000, -0.0083354500000000, -0.0209318500000000 ] - [ -0.0001955400000000, 0.0007800000000000, -0.0006898000000000 ] - [ -0.0005811100000000, -0.0026684200000000, 0.0012091600000000 ] - [ -0.0001874800000000, -0.0031299400000000, -0.0019942100000000 ] - [ 0.0012920500000000, 0.0045184400000000, 0.0041898800000000 ] - [ -0.0000660300000000, 0.0008770700000000, 0.0005075400000000 ] - [ 0.0000884100000000, -0.0004812700000000, 0.0005672000000000 ] - [ -0.0003823600000000, -0.0026820100000000, -0.0002921800000000 ] - [ 0.0005388400000000, 0.0046714700000000, -0.0013009500000000 ] - [ 0.0000577700000000, 0.0000648400000000, 0.0006847600000000 ] - [ 0.0005645600000000, -0.0020692300000000, -0.0001066800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0568884800000000, 0.1326183100000000, 0.2229993600000000 ] - [ -0.0006186700000000, -0.0016033900000000, -0.0001270100000000 ] - [ -0.0015961700000000, 0.0001888600000000, -0.0022051600000000 ] - [ 0.0015315300000000, 0.0005885000000000, -0.0026359100000000 ] - [ 0.0014740000000000, 0.0013753500000000, 0.0026481300000000 ] - [ -0.0014016100000000, 0.0007611200000000, 0.0032932900000000 ] - [ -0.0002332800000000, 0.0012268600000000, -0.0025826800000000 ] - [ 0.0003512800000000, 0.0006354900000000, -0.0021902500000000 ] - [ 0.0378624700000000, -0.0080515600000000, 0.0663796500000000 ] - [ -0.0017966100000000, -0.0021531300000000, -0.0024927600000000 ] - [ -0.0011607200000000, 0.0013509500000000, -0.0029095000000000 ] - [ 0.0005989600000000, 0.0007782100000000, -0.0030364900000000 ] - [ 0.0019324300000000, 0.0008452200000000, -0.0025023500000000 ] - [ -0.0008730700000000, -0.0001673100000000, 0.0031435300000000 ] - [ -0.0002634500000000, -0.0003979600000000, -0.0032621200000000 ] - [ 0.0012039400000000, 0.0007503100000000, -0.0004489600000000 ] - [ 0.0007814800000000, 0.0180452900000000, 0.0093350300000000 ] - [ -0.0012432000000000, -0.0003507400000000, -0.0045131100000000 ] - [ 0.0038510900000000, -0.0083158800000000, -0.0076616700000000 ] - [ -0.0006537300000000, 0.0000903600000000, -0.0025182500000000 ] - [ 0.0007315000000000, 0.0007066900000000, -0.0021306100000000 ] - [ 0.0019912700000000, -0.0020758700000000, 0.0029458000000000 ] - [ 0.0010775000000000, -0.0003777400000000, -0.0039555300000000 ] - [ 0.0003457800000000, 0.0016215400000000, 0.0012857100000000 ] - [ 0.0124865400000000, -0.0015145700000000, 0.0188941300000000 ] - [ -0.0102332500000000, -0.0094390900000000, -0.0081985500000000 ] - [ 0.0007008800000000, -0.0010596300000000, -0.0043815500000000 ] - [ -0.0001955200000000, -0.0000236200000000, -0.0025031900000000 ] - [ 0.0017712700000000, 0.0016466300000000, 0.0010113900000000 ] - [ -0.0012822700000000, 0.0003103500000000, 0.0048779300000000 ] - [ -0.0000621600000000, -0.0001421900000000, -0.0033049500000000 ] - [ 0.0006776400000000, 0.0013966300000000, -0.0018090900000000 ] - [ -0.1735995100000000, -0.1606146300000000, -0.3741956300000000 ] - [ 0.0006035100000000, 0.0010444600000000, 0.0003390400000000 ] - [ 0.0012972700000000, -0.0008059900000000, 0.0018473500000000 ] - [ -0.0012629500000000, -0.0004359900000000, 0.0024784100000000 ] - [ -0.0013182400000000, -0.0011338300000000, -0.0005590000000000 ] - [ 0.0010953100000000, -0.0005695900000000, -0.0028469500000000 ] - [ 0.0009716800000000, -0.0003403300000000, 0.0024984500000000 ] - [ -0.0001360800000000, -0.0007826200000000, 0.0011459000000000 ] - [ -0.0134567800000000, 0.0414735900000000, 0.0127525100000000 ] - [ 0.0052130400000000, 0.0028355800000000, -0.0009091900000000 ] - [ 0.0005342400000000, 0.0002340500000000, 0.0019241300000000 ] - [ -0.0007913200000000, -0.0002040400000000, 0.0014888600000000 ] - [ -0.0010350200000000, -0.0006988200000000, -0.0020577400000000 ] - [ 0.0011756200000000, -0.0013669300000000, -0.0019418400000000 ] - [ 0.0003473100000000, -0.0006832400000000, 0.0024698200000000 ] - [ -0.0000897900000000, -0.0005460500000000, 0.0013251500000000 ] - [ 0.0207307400000000, -0.0340298200000000, 0.0354904400000000 ] - [ 0.0005544300000000, 0.0009679600000000, 0.0022684900000000 ] - [ -0.0004208700000000, 0.0035346200000000, 0.0004193600000000 ] - [ 0.0004654200000000, 0.0003327900000000, 0.0017203900000000 ] - [ -0.0005383000000000, -0.0001926800000000, 0.0018213200000000 ] - [ -0.0002993700000000, 0.0005672500000000, -0.0017533500000000 ] - [ -0.0006606900000000, 0.0011562600000000, 0.0025121200000000 ] - [ -0.0006606500000000, -0.0015080200000000, -0.0006895700000000 ] - [ 0.0012967600000000, -0.0020406100000000, -0.0107869200000000 ] - [ 0.0037524700000000, 0.0008741500000000, 0.0058035400000000 ] - [ -0.0013659600000000, 0.0014327500000000, 0.0044705300000000 ] - [ 0.0006201400000000, 0.0000972600000000, 0.0024571700000000 ] - [ -0.0007960900000000, 0.0001724000000000, 0.0010116100000000 ] - [ -0.0005036900000000, 0.0000426900000000, -0.0040464900000000 ] - [ -0.0008507900000000, 0.0000775000000000, 0.0033059700000000 ] - [ -0.0003484900000000, -0.0004280100000000, -0.0000094200000000 ] - [ -0.0015377300000000, 0.0014856300000000, -0.0033606300000000 ] - [ 0.0393060600000000, 0.0142263100000000, 0.0335299300000000 ] - [ -0.0016826500000000, -0.0000517800000000, 0.0025884600000000 ] - [ 0.0010717300000000, 0.0000475800000000, 0.0016129400000000 ] - [ 0.0006362200000000, 0.0012882400000000, -0.0015257000000000 ] - [ -0.0000729300000000, -0.0004126100000000, -0.0026498600000000 ] - [ -0.0003453700000000, -0.0000610200000000, 0.0019537600000000 ] - [ 0.0004826900000000, -0.0003372000000000, 0.0015076000000000 ] - [ -0.0001338100000000, -0.0047129000000000, -0.0135414600000000 ] - [ 0.0024615300000000, 0.0042850400000000, 0.0033101000000000 ] - [ -0.0006873100000000, -0.0006304700000000, 0.0016727400000000 ] - [ 0.0002138800000000, -0.0001542900000000, 0.0016128400000000 ] - [ -0.0012988500000000, -0.0017723000000000, 0.0015397500000000 ] - [ 0.0005156600000000, -0.0004980100000000, -0.0022457300000000 ] - [ -0.0000916100000000, -0.0000576700000000, 0.0018204600000000 ] - [ -0.0011574700000000, -0.0012251500000000, 0.0012903900000000 ] - [ 0.0000637600000000, -0.0011092900000000, -0.0016471500000000 ] - [ -0.0012521800000000, 0.0004994200000000, 0.0024529000000000 ] - [ -0.0021341000000000, 0.0010972100000000, -0.0003456400000000 ] - [ -0.0001411600000000, -0.0005911300000000, 0.0016870800000000 ] - [ 0.0004644700000000, 0.0017102100000000, 0.0014952600000000 ] - [ 0.0251573400000000, 0.0172823100000000, 0.0128501000000000 ] - [ 0.0003809900000000, -0.0012988500000000, 0.0027294900000000 ] - [ -0.0017399000000000, -0.0062118600000000, 0.0011052600000000 ] - [ -0.0036425300000000, 0.0014489000000000, 0.0060754200000000 ] - [ 0.0001605500000000, -0.0045800600000000, -0.0050484700000000 ] - [ 0.0010230500000000, 0.0002260900000000, -0.0009819100000000 ] - [ -0.0000932300000000, 0.0000507500000000, -0.0027853500000000 ] - [ -0.0022979200000000, 0.0048204000000000, -0.0034831200000000 ] - [ -0.0006502500000000, -0.0014823400000000, 0.0049942600000000 ] - [ -0.0001485600000000, -0.0002746800000000, -0.0026323600000000 ] - [ 0.0020019200000000, -0.0007325700000000, -0.0067801000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0521478100000000, -0.1238404100000000, -0.2134239000000000 ] - [ 0.0008301700000000, 0.0018066200000000, 0.0003054800000000 ] - [ 0.0013655700000000, -0.0003994000000000, 0.0023709600000000 ] - [ -0.0017560700000000, -0.0003771400000000, 0.0024602300000000 ] - [ -0.0017022100000000, -0.0011656000000000, -0.0024556800000000 ] - [ 0.0011686800000000, -0.0009727600000000, -0.0034473300000000 ] - [ 0.0004573800000000, -0.0010158100000000, 0.0024079000000000 ] - [ -0.0001192300000000, -0.0008405800000000, 0.0023506200000000 ] - [ -0.0412136100000000, 0.0085121800000000, -0.0678229500000000 ] - [ 0.0016956000000000, 0.0020482400000000, 0.0026671400000000 ] - [ 0.0012532900000000, -0.0012688900000000, 0.0030805000000000 ] - [ -0.0005089700000000, -0.0008686600000000, 0.0028483600000000 ] - [ -0.0018276800000000, -0.0009349300000000, 0.0026759400000000 ] - [ 0.0009547600000000, 0.0002634100000000, -0.0033137900000000 ] - [ 0.0001743700000000, 0.0003015600000000, 0.0030762800000000 ] - [ -0.0012942800000000, -0.0006602500000000, 0.0006143700000000 ] - [ -0.0009446400000000, -0.0183106300000000, -0.0093995700000000 ] - [ 0.0011140800000000, 0.0006194400000000, 0.0045031500000000 ] - [ -0.0037247200000000, 0.0080079300000000, 0.0076217600000000 ] - [ 0.0007742100000000, 0.0001845400000000, 0.0025028700000000 ] - [ -0.0006079600000000, -0.0004337600000000, 0.0021376100000000 ] - [ -0.0018679100000000, 0.0017911600000000, -0.0029752600000000 ] - [ -0.0011978400000000, 0.0006468500000000, 0.0039386000000000 ] - [ -0.0004706500000000, -0.0018835600000000, -0.0012865000000000 ] - [ -0.0123115600000000, 0.0019283700000000, -0.0184582700000000 ] - [ 0.0102980800000000, 0.0090965300000000, 0.0078456500000000 ] - [ -0.0007857300000000, 0.0013498500000000, 0.0040463500000000 ] - [ 0.0001082500000000, -0.0002705100000000, 0.0028203500000000 ] - [ -0.0018429800000000, -0.0019352200000000, -0.0013196300000000 ] - [ 0.0011903600000000, -0.0000242300000000, -0.0045285100000000 ] - [ 0.0001493800000000, -0.0001516200000000, 0.0036222100000000 ] - [ -0.0005918800000000, -0.0011003300000000, 0.0014754500000000 ] - [ 0.1722357800000000, 0.1496984000000000, 0.3662869900000000 ] - [ -0.0003618700000000, -0.0006774300000000, -0.0008431300000000 ] - [ -0.0015285000000000, 0.0004458800000000, -0.0023440000000000 ] - [ 0.0010253400000000, 0.0007960200000000, -0.0019693400000000 ] - [ 0.0010731400000000, 0.0014926100000000, 0.0000493100000000 ] - [ -0.0013244400000000, 0.0002047700000000, 0.0033375600000000 ] - [ -0.0007378500000000, 0.0007013100000000, -0.0019910600000000 ] - [ 0.0003658800000000, 0.0004181900000000, -0.0016381700000000 ] - [ 0.0137054000000000, -0.0408165600000000, -0.0126407800000000 ] - [ -0.0048195900000000, -0.0029571500000000, 0.0007246800000000 ] - [ -0.0008709800000000, -0.0000872400000000, -0.0020871800000000 ] - [ 0.0004505900000000, 0.0000573600000000, -0.0013149100000000 ] - [ 0.0006930600000000, 0.0005553300000000, 0.0018736400000000 ] - [ -0.0015070600000000, 0.0015085100000000, 0.0020997000000000 ] - [ -0.0000067700000000, 0.0005365300000000, -0.0022983200000000 ] - [ 0.0004272000000000, 0.0006898700000000, -0.0014877300000000 ] - [ -0.0213136400000000, 0.0337044000000000, -0.0362031100000000 ] - [ -0.0007472000000000, -0.0001233900000000, -0.0020931200000000 ] - [ 0.0006165900000000, -0.0043574400000000, -0.0002409300000000 ] - [ -0.0002700000000000, 0.0005029100000000, -0.0018824900000000 ] - [ 0.0007295500000000, 0.0010309100000000, -0.0016503500000000 ] - [ 0.0004949600000000, -0.0014011700000000, 0.0015877300000000 ] - [ 0.0004642600000000, -0.0003140100000000, -0.0026734500000000 ] - [ 0.0004701400000000, 0.0006656400000000, 0.0008702500000000 ] - [ -0.0013589300000000, 0.0018324300000000, 0.0108863100000000 ] - [ -0.0037727700000000, -0.0006775500000000, -0.0058752100000000 ] - [ 0.0014000400000000, -0.0016230100000000, -0.0045474600000000 ] - [ -0.0005749800000000, 0.0000938900000000, -0.0023453900000000 ] - [ 0.0008361300000000, 0.0000198000000000, -0.0011174900000000 ] - [ 0.0005295200000000, -0.0002186400000000, 0.0041504200000000 ] - [ 0.0008042200000000, 0.0001152900000000, -0.0031946200000000 ] - [ 0.0003060300000000, 0.0002324300000000, -0.0000867400000000 ] - [ 0.0017977800000000, -0.0016643500000000, 0.0030702300000000 ] - [ -0.0383937800000000, -0.0137216100000000, -0.0328499000000000 ] - [ 0.0014153400000000, -0.0001216300000000, -0.0023118700000000 ] - [ -0.0013336200000000, 0.0001226400000000, -0.0018774800000000 ] - [ -0.0008979500000000, -0.0011073500000000, 0.0017867200000000 ] - [ -0.0001848500000000, 0.0002440500000000, 0.0023657300000000 ] - [ 0.0006049400000000, 0.0002314500000000, -0.0022173800000000 ] - [ -0.0002165300000000, 0.0001639700000000, -0.0012329300000000 ] - [ 0.0005861300000000, 0.0036824100000000, 0.0135262700000000 ] - [ -0.0023875100000000, -0.0034328300000000, -0.0032742200000000 ] - [ 0.0006175000000000, -0.0001991800000000, -0.0016435600000000 ] - [ -0.0002808800000000, 0.0009858800000000, -0.0016329500000000 ] - [ 0.0012216500000000, 0.0025883400000000, -0.0015059500000000 ] - [ -0.0005823700000000, -0.0003327100000000, 0.0022143200000000 ] - [ 0.0001585800000000, 0.0008899600000000, -0.0018418400000000 ] - [ 0.0012265500000000, 0.0003896500000000, -0.0012569500000000 ] - [ -0.0001462300000000, 0.0008402100000000, 0.0018610500000000 ] - [ 0.0011581600000000, -0.0002376700000000, -0.0026609300000000 ] - [ 0.0022290900000000, -0.0013619400000000, 0.0001353800000000 ] - [ 0.0002304500000000, 0.0008524300000000, -0.0014731300000000 ] - [ -0.0003745900000000, -0.0014428500000000, -0.0017031800000000 ] - [ -0.0252991400000000, -0.0175815200000000, -0.0125650200000000 ] - [ -0.0004657600000000, 0.0015546900000000, -0.0025038400000000 ] - [ 0.0016766400000000, 0.0059729700000000, -0.0013201200000000 ] - [ 0.0036042200000000, -0.0011662700000000, -0.0060713400000000 ] - [ -0.0001481100000000, 0.0042801800000000, 0.0050651200000000 ] - [ -0.0010331000000000, 0.0000702800000000, 0.0010004900000000 ] - [ 0.0000878000000000, -0.0003468700000000, 0.0027555900000000 ] - [ 0.0022747000000000, -0.0050808300000000, 0.0034916200000000 ] - [ 0.0006445100000000, 0.0017692500000000, -0.0050083600000000 ] - [ 0.0001561800000000, -0.0000240900000000, 0.0026011600000000 ] - [ -0.0019975000000000, 0.0010320600000000, 0.0067952500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1094471600000000, -0.0753678500000000, -0.0235435400000000 ] - [ -0.0168404100000000, -0.0060157300000000, 0.0102202600000000 ] - [ -0.0005215700000000, 0.0001977200000000, -0.0006188900000000 ] - [ 0.0002582100000000, 0.0003139500000000, -0.0006826900000000 ] - [ -0.0009067100000000, -0.0005190200000000, -0.0001897100000000 ] - [ 0.0005737400000000, 0.0001981100000000, 0.0004105200000000 ] - [ 0.0000892100000000, 0.0001582300000000, -0.0005232500000000 ] - [ 0.0001554900000000, -0.0000453300000000, -0.0003598300000000 ] - [ 0.0200096300000000, -0.0085544800000000, 0.0006556900000000 ] - [ -0.0064161900000000, -0.0043092200000000, -0.0008550500000000 ] - [ -0.0002133200000000, 0.0013618700000000, -0.0011259800000000 ] - [ 0.0001520500000000, 0.0004550000000000, -0.0011180500000000 ] - [ 0.0026602200000000, 0.0000181000000000, 0.0000299400000000 ] - [ -0.0023952900000000, 0.0009044000000000, 0.0003670500000000 ] - [ -0.0001550800000000, -0.0000458100000000, -0.0000749200000000 ] - [ -0.0003636200000000, -0.0007501300000000, -0.0000666000000000 ] - [ 0.0034507300000000, -0.0039964000000000, -0.0058000300000000 ] - [ -0.0013008800000000, -0.0006559500000000, -0.0030427700000000 ] - [ 0.0001401000000000, 0.0007314900000000, -0.0000833400000000 ] - [ -0.0001735400000000, 0.0004594500000000, -0.0006640100000000 ] - [ 0.0000164200000000, 0.0007023200000000, 0.0005804600000000 ] - [ 0.0000017400000000, 0.0005644200000000, 0.0010985400000000 ] - [ 0.0007277000000000, -0.0013081600000000, -0.0006878600000000 ] - [ -0.0008323700000000, -0.0005705500000000, -0.0007270700000000 ] - [ 0.0654503500000000, -0.0047238300000000, 0.0190265900000000 ] - [ -0.0164162900000000, -0.0089212100000000, -0.0072585100000000 ] - [ 0.0000528100000000, 0.0004159900000000, -0.0007152800000000 ] - [ -0.0002026900000000, -0.0000083900000000, -0.0005226100000000 ] - [ 0.0023913900000000, 0.0017800600000000, 0.0000810900000000 ] - [ -0.0026621100000000, 0.0018305800000000, 0.0013428200000000 ] - [ -0.0000358200000000, -0.0003065400000000, -0.0003526000000000 ] - [ 0.0001107600000000, -0.0000274800000000, -0.0007097800000000 ] - [ -0.0171395600000000, -0.0133852600000000, -0.0132417400000000 ] - [ 0.0065565100000000, -0.0000872700000000, -0.0052440000000000 ] - [ 0.0003208600000000, -0.0005488400000000, 0.0004517300000000 ] - [ -0.0004616600000000, -0.0000229100000000, 0.0008736600000000 ] - [ -0.0004070200000000, 0.0013856700000000, -0.0011087800000000 ] - [ 0.0008214700000000, 0.0001095600000000, -0.0010900500000000 ] - [ 0.0001071500000000, 0.0000745900000000, 0.0004263800000000 ] - [ 0.0001777800000000, -0.0001295400000000, 0.0000063300000000 ] - [ -0.2751345500000000, 0.1449339100000000, -0.0442093100000000 ] - [ 0.0109286200000000, 0.0063760100000000, -0.0016674000000000 ] - [ -0.0001031800000000, -0.0001194800000000, 0.0002642700000000 ] - [ -0.0002613900000000, -0.0002098800000000, 0.0004094900000000 ] - [ -0.0010461200000000, -0.0012815100000000, -0.0003371700000000 ] - [ 0.0006674700000000, -0.0018462500000000, -0.0005845700000000 ] - [ 0.0002495600000000, -0.0000406300000000, 0.0004790800000000 ] - [ 0.0001012000000000, 0.0000843500000000, 0.0002892500000000 ] - [ -0.0032383400000000, 0.0029361400000000, 0.0004435400000000 ] - [ 0.0014079800000000, 0.0016956900000000, 0.0013441400000000 ] - [ 0.0000261600000000, -0.0012847400000000, 0.0007179500000000 ] - [ 0.0002852900000000, 0.0001116800000000, 0.0006739500000000 ] - [ -0.0002882500000000, -0.0001461300000000, 0.0001072600000000 ] - [ 0.0003927300000000, -0.0010849400000000, -0.0003367800000000 ] - [ -0.0008803600000000, 0.0009812500000000, -0.0006432800000000 ] - [ 0.0011998700000000, 0.0000908600000000, 0.0004444100000000 ] - [ -0.0032850000000000, -0.0062330800000000, 0.0173063800000000 ] - [ 0.0038379900000000, 0.0011478300000000, 0.0044479200000000 ] - [ -0.0001335400000000, -0.0002291800000000, 0.0004448200000000 ] - [ 0.0002526300000000, 0.0000219100000000, 0.0007742000000000 ] - [ -0.0008179800000000, -0.0010982100000000, -0.0006798200000000 ] - [ 0.0011871900000000, -0.0009799200000000, -0.0011186700000000 ] - [ -0.0001143600000000, 0.0003619200000000, 0.0006825100000000 ] - [ 0.0000736900000000, -0.0000485400000000, 0.0005760400000000 ] - [ 0.0457122000000000, -0.0251251500000000, 0.0004485100000000 ] - [ 0.0429974800000000, -0.0319292600000000, 0.0084023300000000 ] - [ -0.0004790100000000, -0.0001691500000000, 0.0005475500000000 ] - [ 0.0002607400000000, -0.0000062500000000, 0.0003560700000000 ] - [ -0.0022563500000000, 0.0005194600000000, 0.0001599300000000 ] - [ 0.0019585100000000, 0.0001070300000000, -0.0005042800000000 ] - [ 0.0000892500000000, 0.0001257400000000, 0.0001968000000000 ] - [ 0.0001423000000000, -0.0000569900000000, 0.0004946600000000 ] - [ 0.0213480300000000, 0.0181531100000000, 0.0312180000000000 ] - [ 0.0098860800000000, 0.0067264900000000, 0.0074212200000000 ] - [ -0.0002561600000000, -0.0008900500000000, 0.0004913200000000 ] - [ 0.0001734500000000, 0.0001518600000000, 0.0004577200000000 ] - [ -0.0021668700000000, -0.0011772400000000, 0.0006347300000000 ] - [ 0.0019232300000000, -0.0023185100000000, 0.0000204000000000 ] - [ 0.0001786100000000, 0.0004658000000000, 0.0001811800000000 ] - [ -0.0000109600000000, -0.0002415200000000, 0.0002658500000000 ] - [ 0.0015172000000000, -0.0005255300000000, 0.0005770600000000 ] - [ -0.0019757500000000, 0.0002855300000000, 0.0009509200000000 ] - [ 0.0001701700000000, 0.0001229100000000, -0.0005087900000000 ] - [ 0.0000853300000000, 0.0000613300000000, 0.0000302800000000 ] - [ 0.0008649200000000, 0.0009847600000000, 0.0003385400000000 ] - [ -0.0029052600000000, 0.0013204900000000, -0.0003326100000000 ] - [ 0.0003398500000000, -0.0005212300000000, 0.0015071600000000 ] - [ -0.0011135200000000, -0.0010141500000000, 0.0024789600000000 ] - [ -0.0086142400000000, -0.0021782900000000, 0.0024587900000000 ] - [ 0.0111501200000000, 0.0011828600000000, 0.0046433500000000 ] - [ 0.0002793300000000, 0.0005049500000000, -0.0002473800000000 ] - [ -0.0001832000000000, 0.0000039200000000, -0.0003951000000000 ] - [ -0.0012804200000000, 0.0053277100000000, -0.0044038300000000 ] - [ 0.0005835300000000, 0.0051867800000000, -0.0016058900000000 ] - [ -0.0002901900000000, -0.0003274200000000, -0.0007393000000000 ] - [ 0.0003369100000000, -0.0002507100000000, -0.0005364900000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1070888900000000, 0.0705779300000000, 0.0215259100000000 ] - [ 0.0171192500000000, 0.0062513000000000, -0.0101145900000000 ] - [ 0.0002919400000000, -0.0004090400000000, 0.0007894200000000 ] - [ -0.0004836200000000, -0.0001047500000000, 0.0005126100000000 ] - [ 0.0006616600000000, 0.0007264500000000, 0.0003460600000000 ] - [ -0.0007690500000000, -0.0004054400000000, -0.0005893400000000 ] - [ 0.0001424100000000, 0.0000518500000000, 0.0003563300000000 ] - [ 0.0000676400000000, -0.0001640600000000, 0.0005303600000000 ] - [ -0.0202327100000000, 0.0086850900000000, -0.0008781100000000 ] - [ 0.0063530900000000, 0.0042058900000000, 0.0010198200000000 ] - [ 0.0003013700000000, -0.0012685400000000, 0.0013045600000000 ] - [ -0.0000618400000000, -0.0005467600000000, 0.0009320900000000 ] - [ -0.0025905400000000, -0.0001433100000000, 0.0001401800000000 ] - [ 0.0024940400000000, -0.0008124100000000, -0.0005372700000000 ] - [ 0.0000612800000000, -0.0000370300000000, -0.0000920500000000 ] - [ 0.0002788000000000, 0.0008490200000000, 0.0002505100000000 ] - [ -0.0035580700000000, 0.0037207100000000, 0.0057851300000000 ] - [ 0.0011736000000000, 0.0009338100000000, 0.0030344100000000 ] - [ -0.0000194800000000, -0.0010075900000000, 0.0000889700000000 ] - [ 0.0002950100000000, -0.0001877900000000, 0.0006480700000000 ] - [ 0.0001040200000000, -0.0004328300000000, -0.0005690900000000 ] - [ 0.0001283500000000, -0.0008425600000000, -0.0011010300000000 ] - [ -0.0008614500000000, 0.0015862800000000, 0.0007073500000000 ] - [ 0.0007112200000000, 0.0002946300000000, 0.0007434300000000 ] - [ -0.0698823300000000, 0.0067321200000000, -0.0225489900000000 ] - [ 0.0165118100000000, 0.0085823000000000, 0.0068847100000000 ] - [ -0.0001388500000000, -0.0001228000000000, 0.0003902500000000 ] - [ 0.0001147400000000, -0.0002871100000000, 0.0008437100000000 ] - [ -0.0024957200000000, -0.0020677000000000, -0.0004053700000000 ] - [ 0.0025813400000000, -0.0015359800000000, -0.0010131800000000 ] - [ 0.0001190800000000, 0.0000149200000000, 0.0006835200000000 ] - [ -0.0000223600000000, 0.0003227600000000, 0.0003879400000000 ] - [ 0.0172270000000000, 0.0131748300000000, 0.0139205000000000 ] - [ -0.0063433100000000, 0.0004649400000000, 0.0047903900000000 ] - [ -0.0005527000000000, 0.0001877000000000, -0.0009543000000000 ] - [ 0.0002243700000000, 0.0003842300000000, -0.0003687400000000 ] - [ 0.0001866400000000, -0.0010201400000000, 0.0006195800000000 ] - [ -0.0010653700000000, -0.0004679800000000, 0.0015938700000000 ] - [ 0.0001218800000000, 0.0002848100000000, 0.0000713700000000 ] - [ 0.0000564700000000, -0.0002332600000000, -0.0005106400000000 ] - [ 0.2783162700000000, -0.1416469900000000, 0.0504930800000000 ] - [ -0.0106024500000000, -0.0065343400000000, 0.0015001200000000 ] - [ -0.0002343900000000, 0.0002657600000000, -0.0004320000000000 ] - [ -0.0000789700000000, 0.0000646000000000, -0.0002397400000000 ] - [ 0.0007194400000000, 0.0011389800000000, 0.0001715600000000 ] - [ -0.0010193300000000, 0.0019809900000000, 0.0007507700000000 ] - [ 0.0000878700000000, -0.0001063900000000, -0.0003123900000000 ] - [ 0.0002387500000000, 0.0000603400000000, -0.0004572800000000 ] - [ 0.0030578100000000, -0.0037811500000000, -0.0006040300000000 ] - [ -0.0016022000000000, -0.0008585600000000, -0.0011586900000000 ] - [ 0.0001686100000000, 0.0004434600000000, -0.0005521600000000 ] - [ -0.0000914200000000, 0.0007258800000000, -0.0008368600000000 ] - [ 0.0004866800000000, 0.0009918600000000, 0.0000600600000000 ] - [ -0.0002014300000000, 0.0002483300000000, 0.0001646400000000 ] - [ 0.0006929300000000, -0.0001526200000000, 0.0004534300000000 ] - [ -0.0014001000000000, -0.0009304100000000, -0.0002856700000000 ] - [ 0.0033946900000000, 0.0059794500000000, -0.0171575100000000 ] - [ -0.0038748900000000, -0.0009521900000000, -0.0045241400000000 ] - [ 0.0001770900000000, 0.0000357600000000, -0.0005458500000000 ] - [ -0.0002073600000000, 0.0001694500000000, -0.0006644900000000 ] - [ 0.0008699800000000, 0.0012828500000000, 0.0005737200000000 ] - [ -0.0011509100000000, 0.0007862000000000, 0.0012153100000000 ] - [ 0.0000774300000000, -0.0001679900000000, -0.0005941000000000 ] - [ -0.0001205600000000, -0.0001433300000000, -0.0006863400000000 ] - [ -0.0462187100000000, 0.0255766400000000, -0.0008579200000000 ] - [ -0.0421077600000000, 0.0314073200000000, -0.0080021600000000 ] - [ 0.0002140400000000, -0.0000037400000000, -0.0002773800000000 ] - [ -0.0005230400000000, 0.0001766600000000, -0.0006240700000000 ] - [ 0.0019786200000000, -0.0003875300000000, 0.0001185500000000 ] - [ -0.0022114500000000, -0.0002888100000000, 0.0002387000000000 ] - [ 0.0001781200000000, 0.0000458700000000, -0.0004692200000000 ] - [ 0.0001175000000000, -0.0001156600000000, -0.0002272800000000 ] - [ -0.0214923700000000, -0.0192180800000000, -0.0317287700000000 ] - [ -0.0097449400000000, -0.0058393400000000, -0.0072997300000000 ] - [ 0.0001875000000000, 0.0000577700000000, -0.0004655100000000 ] - [ -0.0002393800000000, 0.0006808300000000, -0.0004812900000000 ] - [ 0.0020944400000000, 0.0020100700000000, -0.0006080700000000 ] - [ -0.0019986900000000, 0.0014927900000000, -0.0000544400000000 ] - [ -0.0001054000000000, 0.0003654800000000, -0.0002109800000000 ] - [ 0.0000763800000000, -0.0005929600000000, -0.0002411200000000 ] - [ -0.0016036600000000, 0.0002636300000000, -0.0003683000000000 ] - [ 0.0018906100000000, 0.0000058200000000, -0.0012036400000000 ] - [ -0.0000875200000000, -0.0003835900000000, 0.0002940300000000 ] - [ 0.0000070900000000, 0.0001992800000000, 0.0001792000000000 ] - [ -0.0007845900000000, -0.0007145900000000, -0.0005442600000000 ] - [ 0.0030130100000000, -0.0015942200000000, 0.0005435800000000 ] - [ -0.0004226700000000, 0.0007759800000000, -0.0012836100000000 ] - [ 0.0010265300000000, 0.0007527700000000, -0.0026970600000000 ] - [ 0.0086186700000000, 0.0024779900000000, -0.0024616900000000 ] - [ -0.0112538600000000, -0.0015378500000000, -0.0047470000000000 ] - [ -0.0002867600000000, -0.0002083000000000, 0.0002730000000000 ] - [ 0.0001739100000000, -0.0003033600000000, 0.0003740500000000 ] - [ 0.0012833500000000, -0.0055995800000000, 0.0044094300000000 ] - [ -0.0006063300000000, -0.0049119600000000, 0.0016055000000000 ] - [ 0.0002942700000000, 0.0000285900000000, 0.0007105500000000 ] - [ -0.0003312100000000, 0.0005477200000000, 0.0005570900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0696160900000000, 0.1502941900000000, 0.0515668000000000 ] - [ 0.0105159800000000, 0.0060847700000000, -0.0063336500000000 ] - [ -0.0001841700000000, -0.0004452300000000, 0.0001592700000000 ] - [ 0.0000703800000000, -0.0000250400000000, -0.0003224000000000 ] - [ 0.0001629600000000, -0.0024272400000000, 0.0000124000000000 ] - [ -0.0053919200000000, -0.0035039600000000, 0.0017620800000000 ] - [ -0.0000611500000000, 0.0004802200000000, -0.0005237000000000 ] - [ 0.0002884600000000, 0.0003069400000000, -0.0005430400000000 ] - [ -0.0154490200000000, 0.0047778600000000, -0.0128033800000000 ] - [ 0.0013312600000000, -0.0001262300000000, -0.0019384800000000 ] - [ 0.0003684800000000, -0.0019712500000000, 0.0006379800000000 ] - [ 0.0000964100000000, -0.0003273300000000, -0.0001618700000000 ] - [ -0.0000305000000000, -0.0016726200000000, 0.0019003100000000 ] - [ -0.0006757400000000, -0.0008534800000000, 0.0018326100000000 ] - [ 0.0000943800000000, -0.0002925700000000, -0.0012559700000000 ] - [ 0.0002995300000000, 0.0005826900000000, -0.0008971900000000 ] - [ -0.0044693400000000, 0.0100545900000000, 0.0089368800000000 ] - [ 0.0002240900000000, 0.0019488500000000, 0.0014753300000000 ] - [ 0.0006952400000000, -0.0040328200000000, -0.0028847900000000 ] - [ -0.0002392500000000, -0.0010402900000000, -0.0008125900000000 ] - [ 0.0005895800000000, -0.0014356200000000, -0.0021277300000000 ] - [ 0.0005479400000000, -0.0023250100000000, -0.0011863600000000 ] - [ -0.0007179900000000, 0.0033670200000000, 0.0007452800000000 ] - [ 0.0002840600000000, 0.0022012300000000, 0.0005593500000000 ] - [ -0.0051455200000000, 0.0502490600000000, 0.0044125400000000 ] - [ 0.0077772800000000, 0.0114156300000000, 0.0068869100000000 ] - [ 0.0001613700000000, -0.0007600400000000, -0.0009915800000000 ] - [ 0.0000081200000000, -0.0004794300000000, -0.0002121900000000 ] - [ 0.0021072900000000, -0.0060167700000000, -0.0016758900000000 ] - [ 0.0002517300000000, -0.0030807700000000, 0.0009112900000000 ] - [ 0.0000987500000000, 0.0003922700000000, -0.0002560400000000 ] - [ 0.0000261900000000, 0.0008317700000000, -0.0004617100000000 ] - [ -0.0060857400000000, 0.0280941800000000, 0.0410062800000000 ] - [ -0.0028364500000000, 0.0005032900000000, 0.0026430300000000 ] - [ -0.0003015600000000, 0.0001839100000000, -0.0004088300000000 ] - [ -0.0002057600000000, 0.0002114300000000, 0.0003825100000000 ] - [ 0.0002749100000000, 0.0016522700000000, -0.0008772900000000 ] - [ 0.0017433300000000, 0.0006598900000000, -0.0011943300000000 ] - [ 0.0003787600000000, 0.0000972800000000, 0.0008618200000000 ] - [ -0.0001222500000000, -0.0004539500000000, 0.0003682100000000 ] - [ 0.1400651600000000, -0.2813165000000000, -0.0826777000000000 ] - [ -0.0062657600000000, -0.0067116200000000, -0.0007457300000000 ] - [ 0.0000236300000000, 0.0004479800000000, 0.0001666800000000 ] - [ -0.0003067500000000, 0.0001170200000000, 0.0002888300000000 ] - [ -0.0013853900000000, 0.0029707600000000, -0.0002354400000000 ] - [ 0.0017532200000000, 0.0033520500000000, 0.0000381200000000 ] - [ 0.0001366900000000, -0.0004251400000000, 0.0003215600000000 ] - [ 0.0001812800000000, -0.0002745500000000, 0.0001872500000000 ] - [ 0.0012726700000000, -0.0079463100000000, 0.0026796300000000 ] - [ -0.0000884300000000, -0.0010299400000000, 0.0008078000000000 ] - [ -0.0000879400000000, 0.0024666300000000, -0.0001205800000000 ] - [ 0.0001043300000000, 0.0011730300000000, -0.0001631200000000 ] - [ 0.0001354200000000, 0.0019678800000000, 0.0000237200000000 ] - [ 0.0000885200000000, 0.0011650600000000, -0.0005529900000000 ] - [ -0.0001614500000000, -0.0009147900000000, 0.0018789500000000 ] - [ -0.0001578400000000, -0.0017194800000000, 0.0008243500000000 ] - [ -0.0088235400000000, 0.0040219400000000, -0.0322611100000000 ] - [ -0.0021040500000000, -0.0018677200000000, -0.0029715200000000 ] - [ -0.0003533500000000, 0.0006277500000000, 0.0012928400000000 ] - [ 0.0001273700000000, 0.0003481100000000, 0.0005183200000000 ] - [ -0.0006821500000000, 0.0028475900000000, 0.0019322100000000 ] - [ -0.0007947000000000, 0.0018086200000000, 0.0003917900000000 ] - [ 0.0000427000000000, -0.0005404400000000, -0.0000358100000000 ] - [ 0.0000108000000000, -0.0005980200000000, -0.0001113500000000 ] - [ -0.0387295200000000, 0.0103643000000000, -0.0005903800000000 ] - [ -0.0307234800000000, 0.0072038700000000, -0.0073182500000000 ] - [ -0.0002982600000000, 0.0000705000000000, 0.0005195600000000 ] - [ -0.0001377300000000, 0.0001945800000000, -0.0000126400000000 ] - [ 0.0025555000000000, 0.0092428300000000, -0.0002652000000000 ] - [ -0.0005542800000000, 0.0012013100000000, -0.0004998400000000 ] - [ -0.0000740200000000, -0.0000755000000000, 0.0002219500000000 ] - [ 0.0003816700000000, -0.0002718600000000, 0.0003358600000000 ] - [ 0.0177039800000000, -0.0055212800000000, 0.0107094300000000 ] - [ 0.0028849900000000, -0.0034380900000000, 0.0005593400000000 ] - [ -0.0000279300000000, 0.0003224100000000, -0.0000733500000000 ] - [ -0.0000762600000000, 0.0005875500000000, 0.0000654300000000 ] - [ 0.0003802600000000, 0.0036777200000000, 0.0000616900000000 ] - [ -0.0005059700000000, 0.0017183500000000, -0.0004599100000000 ] - [ -0.0001630900000000, 0.0000719000000000, 0.0005235400000000 ] - [ 0.0000540800000000, -0.0009599100000000, 0.0005434600000000 ] - [ -0.0006533000000000, -0.0011116300000000, -0.0010141000000000 ] - [ 0.0005795500000000, -0.0003467300000000, -0.0026326500000000 ] - [ -0.0005589700000000, 0.0001327400000000, 0.0005121600000000 ] - [ -0.0000889800000000, 0.0002030400000000, 0.0008282600000000 ] - [ 0.0000775600000000, 0.0009333000000000, 0.0007369300000000 ] - [ 0.0025741400000000, 0.0032747600000000, 0.0032286600000000 ] - [ -0.0001181700000000, 0.0000114700000000, -0.0003130900000000 ] - [ 0.0015752500000000, 0.0000268000000000, -0.0031130900000000 ] - [ 0.0009439500000000, 0.0013047700000000, -0.0000042000000000 ] - [ 0.0013155200000000, 0.0174790200000000, 0.0135899800000000 ] - [ -0.0002148300000000, -0.0002557100000000, -0.0000442000000000 ] - [ 0.0000384100000000, -0.0003140000000000, -0.0002629300000000 ] - [ 0.0009679400000000, -0.0040769100000000, 0.0029883800000000 ] - [ 0.0012109900000000, -0.0054165400000000, 0.0021569200000000 ] - [ 0.0001207800000000, -0.0000048900000000, -0.0004609400000000 ] - [ -0.0000342600000000, 0.0006822600000000, -0.0011853700000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0765517300000000, -0.1571403500000000, -0.0551834400000000 ] - [ -0.0103627800000000, -0.0058857500000000, 0.0065237700000000 ] - [ -0.0000448500000000, 0.0002370000000000, 0.0000059500000000 ] - [ -0.0002968100000000, 0.0002347900000000, 0.0001513500000000 ] - [ -0.0003855000000000, 0.0026261200000000, 0.0001565100000000 ] - [ 0.0051338400000000, 0.0033022500000000, -0.0019103500000000 ] - [ 0.0002882300000000, -0.0002700900000000, 0.0003506600000000 ] - [ -0.0000606500000000, -0.0005167700000000, 0.0007100300000000 ] - [ 0.0155559900000000, -0.0048029900000000, 0.0126106000000000 ] - [ -0.0014282500000000, 0.0000393600000000, 0.0021265400000000 ] - [ -0.0002825700000000, 0.0020758400000000, -0.0004689100000000 ] - [ -0.0000080900000000, 0.0002322100000000, -0.0000211500000000 ] - [ 0.0001337900000000, 0.0015725500000000, -0.0017301100000000 ] - [ 0.0007514600000000, 0.0009549500000000, -0.0020060400000000 ] - [ -0.0001841100000000, 0.0002005700000000, 0.0010730700000000 ] - [ -0.0003922500000000, -0.0004964400000000, 0.0010768000000000 ] - [ 0.0043621600000000, -0.0103763200000000, -0.0090358800000000 ] - [ -0.0003500300000000, -0.0016827200000000, -0.0014750000000000 ] - [ -0.0005671600000000, 0.0037727900000000, 0.0028937100000000 ] - [ 0.0003614700000000, 0.0013171000000000, 0.0008008900000000 ] - [ -0.0004630700000000, 0.0017066500000000, 0.0021268300000000 ] - [ -0.0004299100000000, 0.0020577500000000, 0.0011826600000000 ] - [ 0.0005969500000000, -0.0030985500000000, -0.0007550400000000 ] - [ -0.0004115000000000, -0.0024811200000000, -0.0005569900000000 ] - [ 0.0048492000000000, -0.0498786100000000, -0.0042218500000000 ] - [ -0.0077296700000000, -0.0117736000000000, -0.0072497100000000 ] - [ -0.0002479200000000, 0.0010570300000000, 0.0006652700000000 ] - [ -0.0000954700000000, 0.0001858400000000, 0.0005336300000000 ] - [ -0.0021682000000000, 0.0057156400000000, 0.0013415800000000 ] - [ -0.0003525800000000, 0.0033811000000000, -0.0005787800000000 ] - [ -0.0000125100000000, -0.0006877700000000, 0.0005763800000000 ] - [ 0.0000603500000000, -0.0005400500000000, 0.0001343000000000 ] - [ 0.0064842600000000, -0.0288191400000000, -0.0412885200000000 ] - [ 0.0030840000000000, -0.0001426700000000, -0.0031500900000000 ] - [ 0.0000732800000000, -0.0005481000000000, -0.0000886300000000 ] - [ -0.0000282600000000, 0.0001492600000000, 0.0001219900000000 ] - [ -0.0005177900000000, -0.0012866200000000, 0.0003774100000000 ] - [ -0.0019661900000000, -0.0010299400000000, 0.0016809800000000 ] - [ -0.0001459500000000, 0.0002621300000000, -0.0003573100000000 ] - [ 0.0003554500000000, 0.0000925300000000, -0.0008690900000000 ] - [ -0.1465403500000000, 0.2880735700000000, 0.0864101600000000 ] - [ 0.0066447200000000, 0.0065825800000000, 0.0005739900000000 ] - [ -0.0003618300000000, -0.0003049800000000, -0.0003316600000000 ] - [ -0.0000326000000000, -0.0002636900000000, -0.0001194000000000 ] - [ 0.0010352400000000, -0.0031192500000000, 0.0000644600000000 ] - [ -0.0020743200000000, -0.0032073800000000, 0.0001253300000000 ] - [ 0.0002027000000000, 0.0002794300000000, -0.0001510800000000 ] - [ 0.0001573200000000, 0.0004197400000000, -0.0003538500000000 ] - [ -0.0014987300000000, 0.0071544500000000, -0.0028533900000000 ] - [ -0.0001071700000000, 0.0018732200000000, -0.0006423600000000 ] - [ 0.0002814300000000, -0.0033201000000000, 0.0002925600000000 ] - [ 0.0000914900000000, -0.0003378700000000, -0.0000010500000000 ] - [ 0.0000561600000000, -0.0011269300000000, 0.0001485400000000 ] - [ 0.0001083100000000, -0.0020088600000000, 0.0003837100000000 ] - [ -0.0000338700000000, 0.0017520600000000, -0.0020431600000000 ] - [ -0.0000281100000000, 0.0008864200000000, -0.0006549200000000 ] - [ 0.0087432600000000, -0.0043335900000000, 0.0322760100000000 ] - [ 0.0020719700000000, 0.0020682600000000, 0.0028824500000000 ] - [ 0.0003951600000000, -0.0008253000000000, -0.0013930700000000 ] - [ -0.0000827600000000, -0.0001585700000000, -0.0004108900000000 ] - [ 0.0007182900000000, -0.0026530000000000, -0.0020265200000000 ] - [ 0.0008465300000000, -0.0020037100000000, -0.0002900900000000 ] - [ -0.0000876500000000, 0.0007337400000000, 0.0001433200000000 ] - [ -0.0000546700000000, 0.0004058900000000, 0.0000098700000000 ] - [ 0.0387035200000000, -0.0105545900000000, 0.0002575600000000 ] - [ 0.0313534400000000, -0.0070734100000000, 0.0076075700000000 ] - [ 0.0000339300000000, -0.0002446300000000, -0.0002485900000000 ] - [ -0.0001244300000000, -0.0000250800000000, -0.0002537900000000 ] - [ -0.0027850600000000, -0.0089553800000000, 0.0005323400000000 ] - [ 0.0002996300000000, -0.0013680800000000, 0.0002260900000000 ] - [ 0.0003373800000000, 0.0002464200000000, -0.0004899800000000 ] - [ -0.0001179000000000, 0.0000996100000000, -0.0000646100000000 ] - [ -0.0175837400000000, 0.0048268600000000, -0.0106288300000000 ] - [ -0.0028480200000000, 0.0042621100000000, -0.0005552200000000 ] - [ -0.0000417800000000, -0.0011597900000000, 0.0001025700000000 ] - [ 0.0000088400000000, 0.0002445600000000, -0.0000892300000000 ] - [ -0.0004573100000000, -0.0028411100000000, -0.0000269000000000 ] - [ 0.0004481000000000, -0.0025624600000000, 0.0004310400000000 ] - [ 0.0002308900000000, 0.0007598200000000, -0.0005477500000000 ] - [ 0.0000141900000000, 0.0001285500000000, -0.0005170200000000 ] - [ 0.0005789500000000, 0.0008463200000000, 0.0012309200000000 ] - [ -0.0006735400000000, 0.0006108300000000, 0.0024337700000000 ] - [ 0.0006507500000000, -0.0003940400000000, -0.0007294400000000 ] - [ 0.0001772700000000, 0.0000550900000000, -0.0006126000000000 ] - [ 0.0000146400000000, -0.0006761800000000, -0.0009496400000000 ] - [ -0.0025146600000000, -0.0035282000000000, -0.0030154500000000 ] - [ 0.0000327700000000, 0.0002494600000000, 0.0005311800000000 ] - [ -0.0016624700000000, -0.0002903000000000, 0.0029191500000000 ] - [ -0.0009911200000000, -0.0010284700000000, -0.0000100200000000 ] - [ -0.0011367300000000, -0.0173420000000000, -0.0126460600000000 ] - [ 0.0002077100000000, 0.0005555600000000, 0.0000671200000000 ] - [ -0.0000427600000000, 0.0000159200000000, 0.0002357100000000 ] - [ -0.0009877200000000, 0.0037962000000000, -0.0029793700000000 ] - [ -0.0012151700000000, 0.0057468300000000, -0.0021690500000000 ] - [ -0.0001118700000000, -0.0002930300000000, 0.0004356400000000 ] - [ 0.0000416800000000, -0.0003893900000000, 0.0012099200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0202751000000000, 0.0508089100000000, 0.0837040500000000 ] - [ 0.0005018100000000, 0.0008983400000000, 0.0017225600000000 ] - [ -0.0010743700000000, 0.0004544600000000, -0.0020239300000000 ] - [ 0.0007275800000000, 0.0005605200000000, -0.0018269400000000 ] - [ 0.0009638400000000, 0.0012170200000000, 0.0041340200000000 ] - [ -0.0019716900000000, -0.0001791800000000, 0.0032686200000000 ] - [ -0.0008008000000000, 0.0008371000000000, -0.0024905100000000 ] - [ 0.0008847300000000, 0.0003959700000000, -0.0017584000000000 ] - [ -0.0055901600000000, -0.0023026900000000, -0.0070020800000000 ] - [ -0.0022873600000000, -0.0029255500000000, -0.0023841400000000 ] - [ -0.0006943600000000, 0.0021093000000000, -0.0031432700000000 ] - [ 0.0002929000000000, 0.0004534400000000, -0.0015771400000000 ] - [ 0.0017952500000000, 0.0045832000000000, 0.0015016500000000 ] - [ -0.0003667100000000, 0.0005521100000000, 0.0013350800000000 ] - [ 0.0004923700000000, -0.0021712000000000, -0.0040944300000000 ] - [ 0.0003448400000000, -0.0001369600000000, -0.0013781000000000 ] - [ 0.0043374400000000, -0.0029216200000000, -0.0088536300000000 ] - [ -0.0005854100000000, 0.0009949500000000, -0.0011671100000000 ] - [ 0.0006087700000000, -0.0012955900000000, -0.0028529700000000 ] - [ -0.0004316300000000, -0.0003542600000000, -0.0014989400000000 ] - [ 0.0004224400000000, 0.0000806400000000, -0.0012619300000000 ] - [ 0.0006500800000000, -0.0006654800000000, 0.0001079000000000 ] - [ 0.0013295700000000, 0.0009074400000000, -0.0054427100000000 ] - [ -0.0003567100000000, 0.0007151800000000, -0.0007800100000000 ] - [ 0.0237848300000000, 0.0049435400000000, 0.0734011100000000 ] - [ -0.0039151500000000, 0.0022065200000000, 0.0022295800000000 ] - [ 0.0001847800000000, 0.0001211700000000, -0.0028065500000000 ] - [ -0.0001393500000000, -0.0000273400000000, -0.0016703400000000 ] - [ 0.0005910700000000, -0.0011631000000000, 0.0026785000000000 ] - [ -0.0001655600000000, 0.0001105300000000, 0.0026546500000000 ] - [ 0.0002298500000000, -0.0002690900000000, -0.0030519800000000 ] - [ 0.0002193300000000, 0.0005105200000000, -0.0020908400000000 ] - [ -0.0069575400000000, 0.0349352500000000, 0.0129291800000000 ] - [ 0.0015635100000000, 0.0005832500000000, -0.0010722100000000 ] - [ 0.0010439400000000, -0.0008717700000000, 0.0017571500000000 ] - [ -0.0006482400000000, -0.0002980200000000, 0.0016542300000000 ] - [ -0.0018763000000000, -0.0021972000000000, -0.0022227500000000 ] - [ 0.0003943800000000, -0.0009692600000000, -0.0017715300000000 ] - [ 0.0011235900000000, 0.0001021700000000, 0.0026410400000000 ] - [ -0.0003986500000000, -0.0005361000000000, 0.0011600100000000 ] - [ -0.0458500700000000, -0.0851769900000000, -0.2150325600000000 ] - [ 0.0017465400000000, -0.0007423600000000, -0.0023805300000000 ] - [ 0.0001794200000000, -0.0001757500000000, 0.0013919300000000 ] - [ -0.0004942500000000, -0.0002770100000000, 0.0011488500000000 ] - [ -0.0004253500000000, -0.0002221900000000, -0.0025173500000000 ] - [ 0.0004998400000000, 0.0000347800000000, -0.0014584800000000 ] - [ 0.0005654900000000, -0.0003100100000000, 0.0019076500000000 ] - [ -0.0002045200000000, -0.0001984400000000, 0.0010965700000000 ] - [ -0.0003915300000000, 0.0003344500000000, 0.0031366900000000 ] - [ 0.0005839800000000, 0.0001994600000000, 0.0014144600000000 ] - [ 0.0000760300000000, -0.0007539500000000, 0.0013505700000000 ] - [ 0.0002910800000000, 0.0006059700000000, 0.0006106200000000 ] - [ -0.0004170400000000, -0.0003437200000000, 0.0007466200000000 ] - [ -0.0000187900000000, -0.0002409200000000, -0.0004151500000000 ] - [ -0.0009586200000000, 0.0017096900000000, 0.0050572200000000 ] - [ 0.0003895400000000, -0.0006192400000000, 0.0009379800000000 ] - [ 0.0151838500000000, -0.0205221200000000, 0.0296377800000000 ] - [ 0.0004742900000000, -0.0007927600000000, -0.0000074300000000 ] - [ -0.0006320000000000, 0.0000868600000000, 0.0024777200000000 ] - [ 0.0003740900000000, 0.0002261700000000, 0.0015534200000000 ] - [ -0.0005679600000000, 0.0019280800000000, -0.0001068000000000 ] - [ -0.0003292800000000, 0.0003444000000000, -0.0012737800000000 ] - [ -0.0012877900000000, -0.0003906200000000, 0.0037602500000000 ] - [ 0.0000696600000000, -0.0002507800000000, 0.0011073800000000 ] - [ -0.0053231900000000, 0.0027314800000000, -0.0118828300000000 ] - [ 0.0110209200000000, -0.0083041000000000, -0.0117560900000000 ] - [ -0.0009538700000000, -0.0002622700000000, 0.0017192600000000 ] - [ 0.0006776700000000, 0.0000716100000000, 0.0012704200000000 ] - [ 0.0011276000000000, 0.0020745600000000, -0.0030000100000000 ] - [ -0.0006855200000000, 0.0002072300000000, -0.0023911700000000 ] - [ -0.0007282900000000, -0.0000973600000000, 0.0016151500000000 ] - [ 0.0008409400000000, -0.0001509100000000, 0.0016347700000000 ] - [ 0.0239590100000000, 0.0080285500000000, 0.0110139200000000 ] - [ 0.0086349000000000, 0.0022784000000000, 0.0029792400000000 ] - [ -0.0004355500000000, -0.0011215000000000, 0.0015078500000000 ] - [ 0.0000105700000000, 0.0000388400000000, 0.0009787000000000 ] - [ 0.0002740500000000, -0.0004709100000000, -0.0015072700000000 ] - [ 0.0000886100000000, -0.0005925000000000, -0.0013009000000000 ] - [ -0.0006373400000000, 0.0002357600000000, 0.0019271300000000 ] - [ -0.0002463400000000, -0.0007543900000000, 0.0011934600000000 ] - [ 0.0007478200000000, -0.0007803100000000, -0.0003676500000000 ] - [ -0.0006679100000000, -0.0043353700000000, 0.0045541000000000 ] - [ -0.0004890800000000, 0.0000382500000000, 0.0002743200000000 ] - [ -0.0002682800000000, 0.0002429400000000, 0.0011839400000000 ] - [ 0.0005651200000000, 0.0015705800000000, 0.0008381600000000 ] - [ 0.0016357900000000, 0.0030104900000000, 0.0022293500000000 ] - [ -0.0000583300000000, -0.0006535300000000, 0.0010601700000000 ] - [ -0.0020662000000000, -0.0025343400000000, 0.0040209200000000 ] - [ -0.0039071300000000, -0.0003346500000000, 0.0033130000000000 ] - [ 0.0048995200000000, 0.0122345400000000, 0.0249500000000000 ] - [ 0.0005918500000000, 0.0003981100000000, -0.0013780800000000 ] - [ 0.0003079400000000, 0.0003542400000000, -0.0020646300000000 ] - [ -0.0006562800000000, 0.0009426800000000, 0.0011603400000000 ] - [ -0.0018630700000000, 0.0021356600000000, 0.0044414600000000 ] - [ 0.0002729800000000, -0.0003171500000000, -0.0018326300000000 ] - [ 0.0005226800000000, -0.0001347400000000, -0.0031848600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0206407000000000, -0.0513704800000000, -0.0830552000000000 ] - [ -0.0002833200000000, -0.0006856200000000, -0.0015262500000000 ] - [ 0.0008463200000000, -0.0006651200000000, 0.0021901500000000 ] - [ -0.0009546600000000, -0.0003499700000000, 0.0016537800000000 ] - [ -0.0011829800000000, -0.0010093500000000, -0.0039514100000000 ] - [ 0.0017309200000000, -0.0000355600000000, -0.0034315600000000 ] - [ 0.0010234200000000, -0.0006230000000000, 0.0023116000000000 ] - [ -0.0006530700000000, -0.0006026100000000, 0.0019195200000000 ] - [ 0.0054574400000000, 0.0023618700000000, 0.0067477300000000 ] - [ 0.0021949000000000, 0.0028281100000000, 0.0025618700000000 ] - [ 0.0007792100000000, -0.0020159300000000, 0.0033221800000000 ] - [ -0.0002050000000000, -0.0005489700000000, 0.0013980800000000 ] - [ -0.0016951400000000, -0.0046479400000000, -0.0013046200000000 ] - [ 0.0004549400000000, -0.0004568200000000, -0.0015130800000000 ] - [ -0.0005750600000000, 0.0020601000000000, 0.0038923400000000 ] - [ -0.0004311100000000, 0.0002317900000000, 0.0015481600000000 ] - [ -0.0044821500000000, 0.0026932000000000, 0.0088658200000000 ] - [ 0.0004648500000000, -0.0007129200000000, 0.0011881800000000 ] - [ -0.0004796700000000, 0.0010082400000000, 0.0028473600000000 ] - [ 0.0005532900000000, 0.0006251400000000, 0.0014878700000000 ] - [ -0.0002986500000000, 0.0001875400000000, 0.0012667000000000 ] - [ -0.0005280300000000, 0.0003859100000000, -0.0001228300000000 ] - [ -0.0014464700000000, -0.0006196200000000, 0.0054011300000000 ] - [ 0.0002326900000000, -0.0009835700000000, 0.0007823900000000 ] - [ -0.0263374500000000, -0.0038731800000000, -0.0745312800000000 ] - [ 0.0040430600000000, -0.0024305500000000, -0.0024821500000000 ] - [ -0.0002708600000000, 0.0001709100000000, 0.0024748200000000 ] - [ 0.0000531900000000, -0.0002672300000000, 0.0019912800000000 ] - [ -0.0006814100000000, 0.0008583500000000, -0.0029898600000000 ] - [ 0.0000838700000000, 0.0001783800000000, -0.0023263100000000 ] - [ -0.0001411800000000, -0.0000246300000000, 0.0033616500000000 ] - [ -0.0001334300000000, -0.0002130600000000, 0.0017584300000000 ] - [ 0.0072649700000000, -0.0358646400000000, -0.0124643500000000 ] - [ -0.0013210600000000, -0.0002203500000000, 0.0005623400000000 ] - [ -0.0012750300000000, 0.0005100700000000, -0.0022568300000000 ] - [ 0.0004146200000000, 0.0006591500000000, -0.0011496800000000 ] - [ 0.0016322800000000, 0.0025537300000000, 0.0017099700000000 ] - [ -0.0006254600000000, 0.0006047900000000, 0.0022703100000000 ] - [ -0.0008862500000000, 0.0002604600000000, -0.0021274800000000 ] - [ 0.0006284800000000, 0.0001722800000000, -0.0016552900000000 ] - [ 0.0488383600000000, 0.0838291800000000, 0.2152164700000000 ] - [ -0.0014203900000000, 0.0005776400000000, 0.0022003100000000 ] - [ -0.0005168100000000, 0.0003222300000000, -0.0015559300000000 ] - [ 0.0001544500000000, 0.0001312000000000, -0.0009774200000000 ] - [ 0.0000830000000000, 0.0000775200000000, 0.0023408500000000 ] - [ -0.0008351300000000, 0.0001220200000000, 0.0016261200000000 ] - [ -0.0002251500000000, 0.0001626400000000, -0.0017326800000000 ] - [ 0.0005419200000000, 0.0003425800000000, -0.0012611600000000 ] - [ 0.0002017800000000, -0.0011922100000000, -0.0032693500000000 ] - [ -0.0007785200000000, 0.0006348000000000, -0.0012485500000000 ] - [ 0.0001176100000000, -0.0000714400000000, -0.0011864400000000 ] - [ -0.0000963200000000, 0.0002338400000000, -0.0007802800000000 ] - [ 0.0006079900000000, 0.0011800400000000, -0.0005781600000000 ] - [ 0.0002141400000000, -0.0005941100000000, 0.0002491100000000 ] - [ 0.0007593300000000, -0.0008604600000000, -0.0051817300000000 ] - [ -0.0005842800000000, -0.0002204000000000, -0.0007654700000000 ] - [ -0.0155394200000000, 0.0208005700000000, -0.0300160800000000 ] - [ -0.0005330300000000, 0.0009734600000000, -0.0001284200000000 ] - [ 0.0006737200000000, -0.0002766800000000, -0.0025720800000000 ] - [ -0.0003303500000000, -0.0000339100000000, -0.0014472300000000 ] - [ 0.0006093800000000, -0.0017209900000000, 0.0000001600000000 ] - [ 0.0003708100000000, -0.0005307400000000, 0.0013817300000000 ] - [ 0.0012358900000000, 0.0005787600000000, -0.0036383900000000 ] - [ -0.0001124800000000, 0.0000568700000000, -0.0012068000000000 ] - [ 0.0056521200000000, -0.0029462200000000, 0.0116125900000000 ] - [ -0.0108331300000000, 0.0086006100000000, 0.0118857900000000 ] - [ 0.0006899000000000, 0.0000892300000000, -0.0014455800000000 ] - [ -0.0009415100000000, 0.0000999400000000, -0.0015371400000000 ] - [ -0.0013808800000000, -0.0019016000000000, 0.0032577200000000 ] - [ 0.0004135800000000, -0.0003766600000000, 0.0021150200000000 ] - [ 0.0009868300000000, 0.0002677600000000, -0.0018776300000000 ] - [ -0.0005730800000000, -0.0000222300000000, -0.0013603100000000 ] - [ -0.0241367100000000, -0.0089665400000000, -0.0110380700000000 ] - [ -0.0084934900000000, -0.0014455700000000, -0.0029522300000000 ] - [ 0.0003678300000000, 0.0002896500000000, -0.0014796800000000 ] - [ -0.0000792600000000, 0.0007948800000000, -0.0010034500000000 ] - [ -0.0003324000000000, 0.0013045600000000, 0.0015218600000000 ] - [ -0.0001587900000000, -0.0002389900000000, 0.0012748000000000 ] - [ 0.0006990900000000, 0.0005966400000000, -0.0019434300000000 ] - [ 0.0003137800000000, -0.0000813200000000, -0.0011621400000000 ] - [ -0.0008343300000000, 0.0005156500000000, 0.0005834600000000 ] - [ 0.0005838900000000, 0.0045331700000000, -0.0047108600000000 ] - [ 0.0005750900000000, -0.0002996600000000, -0.0004833800000000 ] - [ 0.0003552100000000, 0.0000226300000000, -0.0009693300000000 ] - [ -0.0004736600000000, -0.0013069900000000, -0.0010506400000000 ] - [ -0.0015457300000000, -0.0032505400000000, -0.0020039200000000 ] - [ -0.0000310200000000, 0.0009164700000000, -0.0008509400000000 ] - [ 0.0019900200000000, 0.0022674400000000, -0.0042404500000000 ] - [ 0.0039138300000000, 0.0006211300000000, -0.0033393800000000 ] - [ -0.0045981200000000, -0.0113286100000000, -0.0237523900000000 ] - [ -0.0006019600000000, -0.0001014300000000, 0.0013967100000000 ] - [ -0.0003090500000000, -0.0006492800000000, 0.0020342200000000 ] - [ 0.0006456500000000, -0.0012597000000000, -0.0011063400000000 ] - [ 0.0018664100000000, -0.0018475100000000, -0.0044703200000000 ] - [ -0.0002608300000000, 0.0000197200000000, 0.0018060000000000 ] - [ -0.0005174600000000, 0.0004320300000000, 0.0031953500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003272600000000, -0.0053238200000000, -0.0043832700000000 ] - [ -0.0008826300000000, 0.0006401500000000, 0.0011744100000000 ] - [ -0.0002314400000000, -0.0002740400000000, 0.0002731400000000 ] - [ -0.0003601500000000, 0.0002379500000000, 0.0003903900000000 ] - [ 0.0002228700000000, -0.0003208900000000, 0.0010032000000000 ] - [ 0.0002848400000000, -0.0001102500000000, -0.0004798700000000 ] - [ 0.0004430800000000, -0.0002780700000000, 0.0008554000000000 ] - [ -0.0009887400000000, 0.0005374500000000, -0.0008767000000000 ] - [ 0.0413592600000000, -0.0021565500000000, -0.0027751600000000 ] - [ -0.0004242800000000, -0.0000554600000000, 0.0006175600000000 ] - [ 0.0025266900000000, -0.0046866600000000, 0.0003076500000000 ] - [ -0.0001853100000000, -0.0000544300000000, 0.0003096300000000 ] - [ 0.0006416600000000, -0.0000553000000000, 0.0005066600000000 ] - [ -0.0006910300000000, 0.0002239800000000, -0.0008138700000000 ] - [ 0.0002269900000000, -0.0001100400000000, 0.0004658700000000 ] - [ -0.0045670400000000, 0.0012599700000000, -0.0009703500000000 ] - [ 0.0491536100000000, 0.0048304400000000, -0.0066429300000000 ] - [ 0.0000015600000000, 0.0000732500000000, 0.0003755800000000 ] - [ 0.0029983600000000, -0.0042027900000000, -0.0055280700000000 ] - [ 0.0001570600000000, 0.0001939400000000, 0.0004328200000000 ] - [ -0.0000503100000000, 0.0000812200000000, 0.0004946600000000 ] - [ -0.0009329800000000, 0.0007773500000000, -0.0017147700000000 ] - [ -0.0001446500000000, 0.0001543000000000, 0.0004267600000000 ] - [ -0.0025384400000000, -0.0003274000000000, -0.0013121600000000 ] - [ 0.0061672700000000, 0.0070235700000000, 0.0039456600000000 ] - [ -0.0011450800000000, -0.0010202900000000, -0.0001757700000000 ] - [ 0.0007757100000000, -0.0004671200000000, -0.0009481400000000 ] - [ -0.0001863900000000, -0.0002041300000000, 0.0005123000000000 ] - [ 0.0004578900000000, 0.0000592200000000, 0.0003600700000000 ] - [ -0.0011206700000000, 0.0000158800000000, -0.0003592200000000 ] - [ 0.0008883700000000, 0.0003399400000000, 0.0004448700000000 ] - [ -0.0018407100000000, -0.0025421700000000, 0.0011248300000000 ] - [ -0.0017351700000000, -0.0082978300000000, 0.0212711900000000 ] - [ 0.0005701800000000, -0.0000276200000000, -0.0009034700000000 ] - [ -0.0011919300000000, 0.0004536400000000, -0.0007613700000000 ] - [ 0.0000816000000000, 0.0001739800000000, -0.0001182100000000 ] - [ -0.0005417000000000, 0.0002328700000000, -0.0008850300000000 ] - [ -0.0000992600000000, 0.0000090000000000, 0.0006499800000000 ] - [ -0.0001948300000000, 0.0004113000000000, -0.0003132000000000 ] - [ 0.0021440600000000, -0.0003436400000000, 0.0003087800000000 ] - [ -0.0029782700000000, 0.0014633900000000, -0.0002217600000000 ] - [ 0.0016767300000000, -0.0000805600000000, -0.0007649600000000 ] - [ -0.0002399500000000, 0.0002546400000000, -0.0001024400000000 ] - [ 0.0000191000000000, -0.0000672700000000, -0.0001100600000000 ] - [ -0.0005557700000000, -0.0000353000000000, -0.0005988500000000 ] - [ 0.0001269200000000, 0.0000820700000000, 0.0002015700000000 ] - [ -0.0006172900000000, -0.0000051900000000, -0.0007793200000000 ] - [ 0.0014723800000000, 0.0000120800000000, -0.0005757200000000 ] - [ -0.0900184600000000, -0.0206737800000000, 0.0422982100000000 ] - [ -0.0000894000000000, 0.0005084100000000, -0.0002386400000000 ] - [ -0.0010006500000000, 0.0032051800000000, 0.0021497400000000 ] - [ 0.0001040400000000, 0.0003650400000000, -0.0003475000000000 ] - [ 0.0000477600000000, 0.0004819500000000, -0.0002263400000000 ] - [ 0.0004462400000000, -0.0009169300000000, 0.0005750200000000 ] - [ -0.0000985800000000, 0.0003743900000000, -0.0004192000000000 ] - [ 0.0026351100000000, -0.0002083300000000, 0.0010385700000000 ] - [ -0.0135851300000000, -0.0076065800000000, -0.0049055000000000 ] - [ 0.0001862900000000, 0.0002071000000000, -0.0002507200000000 ] - [ -0.0026816500000000, 0.0005510900000000, 0.0026842700000000 ] - [ -0.0000221100000000, 0.0001317000000000, -0.0003167800000000 ] - [ -0.0000105300000000, 0.0000504000000000, -0.0005036100000000 ] - [ 0.0010358700000000, 0.0000315600000000, 0.0010669200000000 ] - [ -0.0000953400000000, -0.0000016100000000, -0.0003058600000000 ] - [ 0.0009447400000000, 0.0002829500000000, 0.0006936100000000 ] - [ 0.0004484100000000, -0.0016193700000000, -0.0007672400000000 ] - [ 0.0017587900000000, 0.0008965800000000, 0.0013397500000000 ] - [ -0.0004109000000000, -0.0004377600000000, -0.0000283200000000 ] - [ -0.0001438600000000, 0.0001371000000000, -0.0003423900000000 ] - [ -0.0005469900000000, -0.0000492200000000, -0.0000220100000000 ] - [ 0.0005699200000000, 0.0007173700000000, -0.0004864700000000 ] - [ 0.0001879500000000, -0.0000768900000000, 0.0002004100000000 ] - [ 0.0001421200000000, 0.0003372400000000, -0.0004698300000000 ] - [ 0.0104222900000000, -0.0004593000000000, -0.0294373500000000 ] - [ 0.0002710400000000, 0.0005122300000000, -0.0001662000000000 ] - [ -0.0004286700000000, 0.0009375800000000, -0.0002024500000000 ] - [ 0.0000580600000000, 0.0005125500000000, -0.0001769100000000 ] - [ -0.0003082300000000, 0.0001469900000000, -0.0000238800000000 ] - [ 0.0006097400000000, -0.0002862800000000, 0.0002883600000000 ] - [ -0.0001211700000000, 0.0004496300000000, -0.0002719400000000 ] - [ 0.0050060300000000, 0.0001407100000000, -0.0027976500000000 ] - [ 0.0008116500000000, -0.0001724200000000, 0.0007156200000000 ] - [ -0.0001313200000000, -0.0000268500000000, -0.0003529800000000 ] - [ 0.0016098100000000, -0.0014863200000000, 0.0005709900000000 ] - [ 0.0000467400000000, 0.0003439700000000, -0.0002083800000000 ] - [ 0.0000677600000000, -0.0000498400000000, -0.0003888000000000 ] - [ -0.0000630200000000, 0.0169483500000000, -0.0042895000000000 ] - [ -0.0000228100000000, 0.0002601400000000, -0.0001228300000000 ] - [ -0.0089878300000000, 0.0189425500000000, -0.0051015500000000 ] - [ -0.0048111000000000, -0.0006431500000000, -0.0002101900000000 ] - [ 0.0002266300000000, -0.0001993900000000, 0.0004220800000000 ] - [ -0.0004554200000000, -0.0003028300000000, 0.0000844700000000 ] - [ 0.0000849800000000, -0.0002049700000000, 0.0001731400000000 ] - [ -0.0003051900000000, 0.0000780700000000, -0.0000076700000000 ] - [ -0.0004805800000000, -0.0001199400000000, -0.0002575600000000 ] - [ -0.0001111700000000, -0.0001999800000000, 0.0003967100000000 ] - [ 0.0095831800000000, -0.0003038700000000, -0.0043899500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005669400000000, 0.0051365000000000, 0.0042392600000000 ] - [ 0.0010964200000000, -0.0004357600000000, -0.0010014900000000 ] - [ -0.0000004600000000, 0.0000697300000000, -0.0001134900000000 ] - [ 0.0001326000000000, -0.0000246100000000, -0.0005562800000000 ] - [ -0.0004540500000000, 0.0005342100000000, -0.0008322200000000 ] - [ -0.0005054200000000, -0.0000978600000000, 0.0003091400000000 ] - [ -0.0002131600000000, 0.0004800500000000, -0.0010223700000000 ] - [ 0.0012116900000000, -0.0007508900000000, 0.0010645000000000 ] - [ -0.0414185100000000, 0.0019162300000000, 0.0028421800000000 ] - [ 0.0003342200000000, -0.0000392600000000, -0.0004327600000000 ] - [ -0.0024781200000000, 0.0048648800000000, -0.0001724400000000 ] - [ 0.0002723000000000, -0.0000390600000000, -0.0004837900000000 ] - [ -0.0005529700000000, -0.0000384700000000, -0.0003227500000000 ] - [ 0.0007813900000000, -0.0001376000000000, 0.0006240200000000 ] - [ -0.0003152600000000, 0.0000136500000000, -0.0006398900000000 ] - [ 0.0044627000000000, -0.0011442400000000, 0.0011492000000000 ] - [ -0.0493009400000000, -0.0065002700000000, 0.0061887200000000 ] - [ -0.0001236100000000, 0.0001995900000000, -0.0003616800000000 ] - [ -0.0028650100000000, 0.0039516300000000, 0.0055225200000000 ] - [ -0.0000333000000000, 0.0000816600000000, -0.0004379800000000 ] - [ 0.0001716400000000, 0.0001907500000000, -0.0004801700000000 ] - [ 0.0010499100000000, -0.0010331500000000, 0.0016877900000000 ] - [ 0.0000191600000000, 0.0001183900000000, -0.0004267400000000 ] - [ 0.0024142400000000, 0.0000168300000000, 0.0013153800000000 ] - [ -0.0061197800000000, -0.0067890600000000, -0.0035451800000000 ] - [ 0.0012352600000000, 0.0007270200000000, -0.0001444200000000 ] - [ -0.0008619800000000, 0.0007769700000000, 0.0006172000000000 ] - [ 0.0000978100000000, -0.0000872000000000, -0.0001863500000000 ] - [ -0.0005448800000000, -0.0003511100000000, -0.0006777800000000 ] - [ 0.0010313000000000, 0.0002840900000000, 0.0006779100000000 ] - [ -0.0008041500000000, -0.0006371000000000, -0.0001107000000000 ] - [ 0.0019229700000000, 0.0028042000000000, -0.0014357400000000 ] - [ 0.0018727100000000, 0.0079328200000000, -0.0207692800000000 ] - [ -0.0003317400000000, 0.0003906600000000, 0.0003979700000000 ] - [ 0.0009785400000000, -0.0008220800000000, 0.0002758700000000 ] - [ -0.0003134100000000, 0.0001860700000000, 0.0006175400000000 ] - [ 0.0003080600000000, 0.0001289600000000, 0.0003823200000000 ] - [ -0.0001404000000000, -0.0003686900000000, -0.0001442000000000 ] - [ 0.0004239900000000, -0.0000472900000000, 0.0008114400000000 ] - [ -0.0019118400000000, -0.0000224700000000, -0.0008213300000000 ] - [ 0.0033176100000000, -0.0013084000000000, 0.0003705800000000 ] - [ -0.0013334100000000, -0.0000615100000000, 0.0005978100000000 ] - [ -0.0000976200000000, -0.0001151200000000, -0.0000603300000000 ] - [ -0.0003578100000000, -0.0000798300000000, 0.0002773100000000 ] - [ 0.0002189100000000, -0.0001140800000000, 0.0004263800000000 ] - [ -0.0004674800000000, 0.0000617700000000, -0.0000318400000000 ] - [ 0.0009558000000000, -0.0001325500000000, 0.0009382800000000 ] - [ -0.0011278100000000, 0.0001415300000000, 0.0003986900000000 ] - [ 0.0900154900000000, 0.0217887400000000, -0.0425706400000000 ] - [ -0.0001063100000000, 0.0003317900000000, 0.0004026800000000 ] - [ 0.0011978400000000, -0.0040716100000000, -0.0019769100000000 ] - [ 0.0000900100000000, 0.0004711400000000, 0.0001770900000000 ] - [ 0.0001473000000000, 0.0003573900000000, 0.0003914400000000 ] - [ -0.0002524900000000, 0.0000706200000000, -0.0007376300000000 ] - [ -0.0000949400000000, 0.0004648000000000, 0.0002485700000000 ] - [ -0.0028264100000000, -0.0006211400000000, -0.0008679200000000 ] - [ 0.0136503200000000, 0.0072940800000000, 0.0049448700000000 ] - [ -0.0002326700000000, -0.0000151500000000, 0.0001403600000000 ] - [ 0.0027250700000000, -0.0007542300000000, -0.0027696900000000 ] - [ 0.0000657400000000, 0.0000593200000000, 0.0004189300000000 ] - [ 0.0000557600000000, 0.0001411700000000, 0.0003939800000000 ] - [ -0.0009874600000000, -0.0002281600000000, -0.0009493300000000 ] - [ 0.0000536100000000, 0.0001948300000000, 0.0004024600000000 ] - [ -0.0009923400000000, -0.0004605200000000, -0.0007992600000000 ] - [ -0.0001671000000000, 0.0014585200000000, 0.0004785100000000 ] - [ -0.0015058400000000, -0.0007287400000000, -0.0010787700000000 ] - [ 0.0001452100000000, 0.0002566000000000, 0.0002972600000000 ] - [ -0.0001148200000000, 0.0000338300000000, 0.0000771900000000 ] - [ 0.0002787600000000, 0.0002181300000000, 0.0002877700000000 ] - [ -0.0008299800000000, -0.0008900900000000, 0.0002176800000000 ] - [ 0.0000809300000000, 0.0002471200000000, -0.0004799100000000 ] - [ 0.0001149600000000, -0.0004997000000000, 0.0007364000000000 ] - [ -0.0103990200000000, -0.0003556400000000, 0.0297870400000000 ] - [ -0.0002045000000000, 0.0003208600000000, 0.0001888600000000 ] - [ 0.0003589500000000, -0.0017909800000000, 0.0002435800000000 ] - [ -0.0001264900000000, 0.0003192000000000, 0.0001495300000000 ] - [ 0.0002403900000000, 0.0006843800000000, 0.0000458200000000 ] - [ -0.0006724700000000, -0.0005488000000000, -0.0003110100000000 ] - [ 0.0001901600000000, 0.0003869800000000, 0.0002417900000000 ] - [ -0.0048875500000000, -0.0009653500000000, 0.0027747700000000 ] - [ -0.0008917000000000, -0.0000718500000000, -0.0004884500000000 ] - [ 0.0000453700000000, 0.0002858800000000, 0.0001351400000000 ] - [ -0.0015132900000000, 0.0012020100000000, -0.0007755700000000 ] - [ 0.0000429100000000, -0.0000796900000000, 0.0004168100000000 ] - [ 0.0000198900000000, 0.0003094000000000, 0.0001733400000000 ] - [ 0.0001925300000000, -0.0173004400000000, 0.0045502600000000 ] - [ -0.0000641800000000, 0.0000029100000000, 0.0003335300000000 ] - [ 0.0087387200000000, -0.0192564000000000, 0.0049487600000000 ] - [ 0.0048114000000000, 0.0009412300000000, 0.0001648900000000 ] - [ -0.0002200000000000, -0.0000924100000000, -0.0003901600000000 ] - [ 0.0004610800000000, 0.0006024400000000, -0.0000666000000000 ] - [ -0.0000909100000000, -0.0000878600000000, -0.0001928900000000 ] - [ 0.0002973200000000, -0.0003711000000000, 0.0000352800000000 ] - [ 0.0004536900000000, 0.0004425000000000, 0.0002460700000000 ] - [ 0.0001190800000000, -0.0001019500000000, -0.0004143000000000 ] - [ -0.0096150600000000, 0.0005753900000000, 0.0042975800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020757000000000, 0.0116387900000000, 0.0087831100000000 ] - [ 0.0026430700000000, 0.0011991500000000, -0.0006069300000000 ] - [ 0.0001724000000000, -0.0032089100000000, 0.0035056400000000 ] - [ 0.0007739300000000, -0.0005268500000000, -0.0002978200000000 ] - [ 0.0000295100000000, -0.0004601900000000, 0.0015097100000000 ] - [ -0.0008586300000000, -0.0021895400000000, -0.0013571000000000 ] - [ 0.0002839300000000, 0.0002624200000000, 0.0018789300000000 ] - [ -0.0001909500000000, 0.0014420200000000, -0.0012883100000000 ] - [ -0.0023587700000000, 0.0422648300000000, 0.0114594300000000 ] - [ 0.0004578100000000, 0.0002769300000000, 0.0000521800000000 ] - [ 0.0114661800000000, -0.0235462000000000, 0.0060422500000000 ] - [ 0.0001739900000000, -0.0002310100000000, 0.0000569900000000 ] - [ 0.0002018600000000, -0.0000805900000000, 0.0010426200000000 ] - [ -0.0008544800000000, -0.0018258600000000, -0.0002981800000000 ] - [ 0.0003500300000000, -0.0000193400000000, 0.0006512500000000 ] - [ 0.0002211900000000, 0.0019036100000000, -0.0006627300000000 ] - [ 0.0040044900000000, 0.2471885600000000, 0.0366603100000000 ] - [ 0.0000539300000000, 0.0005872500000000, 0.0005991300000000 ] - [ 0.0038312100000000, -0.0191471300000000, -0.0070196300000000 ] - [ 0.0001122800000000, -0.0002536900000000, 0.0003553400000000 ] - [ -0.0000596700000000, -0.0003602400000000, 0.0002656400000000 ] - [ 0.0003379100000000, -0.0036378800000000, -0.0001958400000000 ] - [ -0.0002545600000000, 0.0006304000000000, 0.0004991300000000 ] - [ -0.0003862100000000, 0.0031090500000000, -0.0006234600000000 ] - [ 0.0065225200000000, 0.0179191400000000, -0.0142106400000000 ] - [ 0.0013948700000000, 0.0016132400000000, 0.0010463900000000 ] - [ 0.0037597500000000, -0.0071186900000000, -0.0052998300000000 ] - [ 0.0003763000000000, -0.0009332900000000, 0.0006525000000000 ] - [ 0.0009270500000000, -0.0019827500000000, -0.0002599300000000 ] - [ -0.0007110100000000, -0.0020218800000000, 0.0007677700000000 ] - [ 0.0012552300000000, 0.0010925100000000, 0.0004932500000000 ] - [ -0.0010318500000000, 0.0028605200000000, 0.0004341700000000 ] - [ -0.0112048400000000, 0.0010078300000000, -0.0336042400000000 ] - [ -0.0007388600000000, 0.0002584400000000, 0.0002983100000000 ] - [ -0.0046427800000000, 0.0042333200000000, -0.0042225000000000 ] - [ -0.0003603400000000, 0.0002027700000000, 0.0003341400000000 ] - [ -0.0003866800000000, 0.0002286200000000, -0.0008619300000000 ] - [ 0.0008466100000000, 0.0009765700000000, 0.0012391200000000 ] - [ -0.0003207700000000, 0.0003448700000000, -0.0004836200000000 ] - [ 0.0007065600000000, -0.0009931900000000, 0.0008380200000000 ] - [ 0.0035318000000000, -0.0075082300000000, 0.0008510800000000 ] - [ -0.0011088600000000, -0.0015304300000000, -0.0003051500000000 ] - [ 0.0006929800000000, 0.0029737200000000, 0.0002468400000000 ] - [ -0.0004764600000000, 0.0006869100000000, -0.0001053700000000 ] - [ -0.0007398900000000, 0.0014816800000000, -0.0008419700000000 ] - [ 0.0004996500000000, 0.0016668200000000, 0.0002634100000000 ] - [ -0.0004030700000000, -0.0014183800000000, -0.0011879700000000 ] - [ 0.0006788800000000, -0.0012374100000000, 0.0001187100000000 ] - [ -0.0215030800000000, -0.4258384100000000, -0.0117844800000000 ] - [ -0.0001858200000000, 0.0000823200000000, -0.0000934700000000 ] - [ -0.0035490900000000, 0.0149737900000000, 0.0020022500000000 ] - [ 0.0000440500000000, 0.0006798500000000, -0.0003083900000000 ] - [ 0.0001592400000000, 0.0007882100000000, -0.0002794200000000 ] - [ 0.0005942400000000, 0.0020517300000000, 0.0002308100000000 ] - [ -0.0000517900000000, 0.0000722200000000, -0.0004130800000000 ] - [ 0.0001094000000000, -0.0027384800000000, 0.0005368100000000 ] - [ -0.0113241100000000, 0.0291558500000000, 0.0387695500000000 ] - [ -0.0004918900000000, -0.0002704800000000, -0.0008531900000000 ] - [ -0.0005358900000000, 0.0140068500000000, 0.0095703100000000 ] - [ -0.0001536900000000, 0.0003384300000000, -0.0003965900000000 ] - [ -0.0000572200000000, 0.0005856400000000, -0.0001691700000000 ] - [ 0.0002786700000000, 0.0012136100000000, -0.0000208700000000 ] - [ -0.0001431400000000, -0.0002781600000000, -0.0003471100000000 ] - [ 0.0010205400000000, -0.0015558500000000, -0.0001048700000000 ] - [ -0.0033035300000000, -0.0024326200000000, 0.0043230800000000 ] - [ -0.0032779400000000, -0.0016168400000000, -0.0032784800000000 ] - [ -0.0013011600000000, 0.0013506500000000, 0.0015592400000000 ] - [ -0.0010717500000000, 0.0005735500000000, -0.0014910900000000 ] - [ 0.0001290800000000, 0.0012035200000000, 0.0013256100000000 ] - [ 0.0002500200000000, 0.0005715500000000, -0.0009660300000000 ] - [ -0.0000392300000000, -0.0005344700000000, 0.0006850700000000 ] - [ 0.0008094200000000, -0.0008467500000000, -0.0009053700000000 ] - [ 0.0022940000000000, -0.0135709900000000, -0.0064529500000000 ] - [ -0.0001524200000000, -0.0003638000000000, -0.0003634000000000 ] - [ -0.0011560200000000, 0.0088523700000000, -0.0034911300000000 ] - [ -0.0000745200000000, 0.0008142500000000, -0.0002274400000000 ] - [ -0.0000629900000000, 0.0011547400000000, -0.0004003100000000 ] - [ 0.0003447900000000, 0.0016509900000000, 0.0003683500000000 ] - [ -0.0001827800000000, 0.0001194000000000, -0.0002848600000000 ] - [ 0.0000201600000000, -0.0032911500000000, 0.0010906700000000 ] - [ -0.0009343300000000, -0.0004676400000000, 0.0000731100000000 ] - [ 0.0000685900000000, -0.0002541500000000, -0.0005518700000000 ] - [ -0.0015762900000000, 0.0008394200000000, 0.0000283400000000 ] - [ 0.0000499100000000, 0.0004535300000000, -0.0001936900000000 ] - [ -0.0000353300000000, 0.0001531400000000, -0.0001900300000000 ] - [ 0.0146534600000000, 0.0382448500000000, -0.0122757300000000 ] - [ -0.0000869000000000, 0.0001591800000000, -0.0001135100000000 ] - [ 0.0102094800000000, 0.0641673500000000, -0.0233709000000000 ] - [ -0.0015925500000000, 0.0019077500000000, 0.0007731800000000 ] - [ -0.0003477400000000, 0.0003706300000000, -0.0004070000000000 ] - [ -0.0029805400000000, -0.0024917400000000, 0.0015479300000000 ] - [ -0.0000710000000000, -0.0003845800000000, -0.0000951500000000 ] - [ 0.0002601500000000, -0.0008796700000000, 0.0008858900000000 ] - [ 0.0036565000000000, -0.0095065500000000, -0.0020224200000000 ] - [ -0.0000220600000000, 0.0001595900000000, 0.0004561900000000 ] - [ 0.0000202200000000, 0.0128091400000000, 0.0004134600000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018236600000000, -0.0117549100000000, -0.0088540900000000 ] - [ -0.0023979700000000, -0.0009757700000000, 0.0007737200000000 ] - [ -0.0003862600000000, 0.0029840900000000, -0.0033021400000000 ] - [ -0.0010030600000000, 0.0007264100000000, 0.0001330300000000 ] - [ -0.0002538400000000, 0.0006526800000000, -0.0013406100000000 ] - [ 0.0006238600000000, 0.0019654300000000, 0.0011766000000000 ] - [ -0.0000421300000000, -0.0000228000000000, -0.0020398100000000 ] - [ 0.0004105800000000, -0.0016454600000000, 0.0014417500000000 ] - [ 0.0015164500000000, -0.0437839500000000, -0.0094100200000000 ] - [ -0.0005444000000000, -0.0003667300000000, 0.0001255700000000 ] - [ -0.0112932100000000, 0.0234865700000000, -0.0058169800000000 ] - [ -0.0000855100000000, 0.0001319000000000, -0.0002349900000000 ] - [ -0.0001107600000000, -0.0000179600000000, -0.0008598200000000 ] - [ 0.0009346000000000, 0.0019266400000000, 0.0001217900000000 ] - [ -0.0004383100000000, -0.0000686000000000, -0.0008322200000000 ] - [ -0.0002950500000000, -0.0018391100000000, 0.0008565500000000 ] - [ -0.0031361900000000, -0.2291086300000000, -0.0332261700000000 ] - [ -0.0001771600000000, -0.0003103400000000, -0.0005889200000000 ] - [ -0.0037140400000000, 0.0187949600000000, 0.0070269400000000 ] - [ 0.0000109100000000, 0.0005259300000000, -0.0003626800000000 ] - [ 0.0001826900000000, 0.0006294800000000, -0.0002578900000000 ] - [ -0.0002118000000000, 0.0033340900000000, 0.0001870600000000 ] - [ 0.0001313800000000, -0.0003539300000000, -0.0005087600000000 ] - [ 0.0002565800000000, -0.0033375300000000, 0.0006307800000000 ] - [ -0.0063488600000000, -0.0174098700000000, 0.0144572900000000 ] - [ -0.0013039900000000, -0.0018992000000000, -0.0013619400000000 ] - [ -0.0038476200000000, 0.0073633900000000, 0.0049987200000000 ] - [ -0.0004586500000000, 0.0006319900000000, -0.0003191700000000 ] - [ -0.0010097800000000, 0.0016768000000000, -0.0000722500000000 ] - [ 0.0006251500000000, 0.0022977400000000, -0.0004478000000000 ] - [ -0.0011729400000000, -0.0013817700000000, -0.0001871200000000 ] - [ 0.0011210400000000, -0.0025106800000000, -0.0007647100000000 ] - [ 0.0114227200000000, -0.0012592900000000, 0.0341238800000000 ] - [ 0.0009666900000000, 0.0001044400000000, -0.0007954200000000 ] - [ 0.0043518400000000, -0.0045642700000000, 0.0036704900000000 ] - [ 0.0001283300000000, 0.0001637400000000, 0.0001661800000000 ] - [ 0.0001514900000000, 0.0001416400000000, 0.0003594900000000 ] - [ -0.0010710200000000, -0.0013352500000000, -0.0007305300000000 ] - [ 0.0005508200000000, 0.0000061700000000, 0.0009885400000000 ] - [ -0.0004745400000000, 0.0006394800000000, -0.0013341500000000 ] - [ -0.0031860700000000, 0.0075921600000000, -0.0006760200000000 ] - [ 0.0014456300000000, 0.0013718800000000, 0.0001287200000000 ] - [ -0.0010352200000000, -0.0028141100000000, -0.0004340100000000 ] - [ 0.0001375800000000, -0.0008251700000000, 0.0002682200000000 ] - [ 0.0003979800000000, -0.0016139700000000, 0.0006806700000000 ] - [ -0.0008338300000000, -0.0015083000000000, -0.0000914800000000 ] - [ 0.0007311200000000, 0.0012476300000000, 0.0013828700000000 ] - [ -0.0003423900000000, 0.0013679800000000, -0.0002785800000000 ] - [ 0.0209951000000000, 0.4070382200000000, 0.0059373700000000 ] - [ -0.0000093500000000, 0.0007540300000000, 0.0002621200000000 ] - [ 0.0037278700000000, -0.0157604800000000, -0.0018280900000000 ] - [ 0.0001503800000000, 0.0001602700000000, 0.0001401800000000 ] - [ 0.0000351600000000, 0.0000552600000000, 0.0004455600000000 ] - [ -0.0003930900000000, -0.0028732700000000, -0.0003951200000000 ] - [ -0.0001424300000000, 0.0007640800000000, 0.0002473000000000 ] - [ -0.0003034300000000, 0.0018856800000000, -0.0003692500000000 ] - [ 0.0111483900000000, -0.0289765300000000, -0.0380600300000000 ] - [ 0.0004456400000000, 0.0004614600000000, 0.0007433500000000 ] - [ 0.0005574800000000, -0.0143228100000000, -0.0097840700000000 ] - [ 0.0001955500000000, -0.0001464700000000, 0.0004969600000000 ] - [ 0.0001003100000000, -0.0003913000000000, 0.0000680200000000 ] - [ -0.0002362300000000, -0.0013913000000000, 0.0001286600000000 ] - [ 0.0000976500000000, 0.0004723400000000, 0.0004561200000000 ] - [ -0.0010549700000000, 0.0013385600000000, -0.0000041000000000 ] - [ 0.0035409500000000, 0.0022333100000000, -0.0045565800000000 ] - [ 0.0035324400000000, 0.0017831900000000, 0.0035296900000000 ] - [ 0.0010435300000000, -0.0014968000000000, -0.0012937900000000 ] - [ 0.0007911700000000, -0.0004027300000000, 0.0012045000000000 ] - [ -0.0003895800000000, -0.0010239900000000, -0.0010437900000000 ] - [ -0.0005096600000000, -0.0007299500000000, 0.0006950300000000 ] - [ 0.0003060200000000, 0.0007098600000000, -0.0009402900000000 ] - [ -0.0005420100000000, 0.0006553500000000, 0.0011655300000000 ] - [ -0.0020636000000000, 0.0127196800000000, 0.0061142000000000 ] - [ 0.0002203200000000, 0.0011915800000000, 0.0003861100000000 ] - [ 0.0010965500000000, -0.0096164700000000, 0.0034635700000000 ] - [ 0.0000058800000000, 0.0000258700000000, 0.0001984400000000 ] - [ -0.0000049900000000, -0.0003140200000000, 0.0004257000000000 ] - [ -0.0004199900000000, -0.0024758600000000, -0.0003876400000000 ] - [ 0.0002525400000000, 0.0007058100000000, 0.0002634500000000 ] - [ -0.0000088600000000, 0.0024404600000000, -0.0010305800000000 ] - [ 0.0008437200000000, 0.0001859500000000, 0.0001345700000000 ] - [ -0.0001552500000000, 0.0005158300000000, 0.0003383600000000 ] - [ 0.0016656200000000, -0.0010776000000000, -0.0002498400000000 ] - [ 0.0000399000000000, -0.0001936600000000, 0.0004052200000000 ] - [ 0.0001229800000000, 0.0001079200000000, -0.0000225200000000 ] - [ -0.0148783200000000, -0.0389518300000000, 0.0127711400000000 ] - [ 0.0000016600000000, 0.0001048700000000, 0.0003276700000000 ] - [ -0.0099764600000000, -0.0631852700000000, 0.0227396300000000 ] - [ 0.0015716800000000, -0.0016280800000000, -0.0007938500000000 ] - [ 0.0003505700000000, -0.0006555100000000, 0.0004250100000000 ] - [ 0.0029299600000000, 0.0027760200000000, -0.0014997100000000 ] - [ 0.0000680900000000, 0.0000756300000000, 0.0000742200000000 ] - [ -0.0002682100000000, 0.0005809100000000, -0.0008592800000000 ] - [ -0.0036370000000000, 0.0097645200000000, 0.0019677400000000 ] - [ 0.0000305200000000, -0.0004478300000000, -0.0004793900000000 ] - [ 0.0000265600000000, -0.0125005600000000, -0.0005280400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0052250700000000, -0.0082833400000000, -0.0090600500000000 ] - [ 0.0026785500000000, -0.0012971000000000, -0.0025517600000000 ] - [ -0.0012837900000000, 0.0000235700000000, -0.0010972100000000 ] - [ 0.0017307000000000, 0.0000371100000000, -0.0020163400000000 ] - [ 0.0002087700000000, 0.0008093500000000, -0.0012502100000000 ] - [ -0.0011239000000000, 0.0003991000000000, 0.0009152600000000 ] - [ 0.0016165500000000, 0.0032951800000000, -0.0028284900000000 ] - [ -0.0014533000000000, -0.0000724900000000, -0.0007896100000000 ] - [ -0.0051516900000000, 0.0057067500000000, 0.0632981600000000 ] - [ 0.0002920200000000, -0.0006103400000000, -0.0026572000000000 ] - [ -0.0060315200000000, 0.0056614300000000, -0.0001122400000000 ] - [ 0.0004991300000000, 0.0001541800000000, -0.0025733300000000 ] - [ -0.0002442600000000, -0.0000919800000000, -0.0028701500000000 ] - [ 0.0002448600000000, 0.0001347300000000, 0.0029470000000000 ] - [ -0.0006705800000000, 0.0003907100000000, -0.0033688000000000 ] - [ 0.0016632300000000, -0.0016305000000000, 0.0049284900000000 ] - [ -0.0084995500000000, 0.0316435400000000, 0.0772256200000000 ] - [ -0.0008295200000000, 0.0002844500000000, -0.0030291400000000 ] - [ -0.0033772300000000, 0.0011537400000000, 0.0102676800000000 ] - [ -0.0005589100000000, -0.0000957600000000, -0.0024467400000000 ] - [ 0.0007913600000000, 0.0005487600000000, -0.0027034800000000 ] - [ 0.0011258200000000, -0.0005226800000000, 0.0045078900000000 ] - [ 0.0008897200000000, -0.0001242300000000, -0.0035685500000000 ] - [ 0.0011489200000000, 0.0005872500000000, 0.0044162000000000 ] - [ -0.0012901100000000, -0.0064191000000000, -0.0063940200000000 ] - [ -0.0009031600000000, -0.0010596600000000, -0.0037253400000000 ] - [ 0.0002235700000000, -0.0003916300000000, -0.0025356900000000 ] - [ -0.0001560000000000, -0.0001808900000000, -0.0017226200000000 ] - [ -0.0000067100000000, 0.0004363700000000, -0.0019754600000000 ] - [ 0.0005556700000000, 0.0005703200000000, 0.0019429500000000 ] - [ -0.0015032600000000, -0.0004800300000000, -0.0043842400000000 ] - [ 0.0019233000000000, 0.0031544900000000, -0.0005165300000000 ] - [ 0.0148851100000000, -0.0198235700000000, 0.0363563400000000 ] - [ -0.0010925900000000, 0.0010171000000000, 0.0019276600000000 ] - [ 0.0011699900000000, -0.0013783600000000, 0.0000954000000000 ] - [ -0.0011185600000000, -0.0000487600000000, 0.0020509500000000 ] - [ 0.0003340300000000, -0.0000785000000000, 0.0014841000000000 ] - [ 0.0006911200000000, -0.0002903000000000, -0.0014218600000000 ] - [ 0.0009163800000000, -0.0012046600000000, 0.0028398400000000 ] - [ 0.0007336100000000, 0.0004544600000000, -0.0010275000000000 ] - [ 0.0006854700000000, 0.0028492500000000, 0.0032734700000000 ] - [ -0.0010820900000000, 0.0006564700000000, 0.0012490400000000 ] - [ 0.0004651500000000, 0.0002740000000000, 0.0011870200000000 ] - [ -0.0009234800000000, 0.0000056200000000, 0.0007813800000000 ] - [ -0.0001454600000000, -0.0001368400000000, 0.0005765500000000 ] - [ 0.0000805600000000, -0.0003992600000000, -0.0002493600000000 ] - [ -0.0003719300000000, -0.0020221200000000, 0.0051825600000000 ] - [ -0.0001978700000000, -0.0006622900000000, 0.0007667500000000 ] - [ 0.0428647000000000, -0.0069046900000000, -0.2230757900000000 ] - [ 0.0002229600000000, 0.0002426400000000, 0.0020064200000000 ] - [ 0.0021638600000000, -0.0023546400000000, -0.0046769600000000 ] - [ 0.0003592800000000, 0.0006418200000000, 0.0015758000000000 ] - [ -0.0002118300000000, 0.0000567900000000, 0.0019962700000000 ] - [ -0.0005598900000000, -0.0001114800000000, -0.0023530000000000 ] - [ -0.0004303600000000, 0.0007503000000000, 0.0021788500000000 ] - [ -0.0010507600000000, -0.0008671800000000, -0.0033388100000000 ] - [ -0.0062976000000000, 0.0341015800000000, 0.0081457200000000 ] - [ 0.0008894400000000, 0.0001366300000000, 0.0027863700000000 ] - [ 0.0020331600000000, 0.0081977500000000, -0.0020404200000000 ] - [ 0.0005157000000000, 0.0000356300000000, 0.0020874200000000 ] - [ -0.0004944200000000, 0.0001264700000000, 0.0020988500000000 ] - [ -0.0007196900000000, -0.0006867300000000, -0.0029710900000000 ] - [ -0.0006098800000000, 0.0003582800000000, 0.0033482000000000 ] - [ -0.0013181400000000, -0.0005543200000000, -0.0024959900000000 ] - [ -0.0024377300000000, 0.0017682400000000, 0.0024892900000000 ] - [ 0.0048165700000000, 0.0008396300000000, 0.0040644600000000 ] - [ -0.0013479400000000, 0.0007693500000000, 0.0018901300000000 ] - [ 0.0006837800000000, -0.0000046800000000, 0.0009361300000000 ] - [ 0.0005880300000000, 0.0004937300000000, 0.0005718300000000 ] - [ -0.0008779800000000, -0.0013228700000000, -0.0000705400000000 ] - [ 0.0011025800000000, 0.0004483100000000, 0.0019324800000000 ] - [ -0.0006049400000000, -0.0009087500000000, 0.0007484500000000 ] - [ -0.0238286000000000, -0.0025355000000000, 0.0298720600000000 ] - [ 0.0003697200000000, 0.0014619000000000, 0.0018530600000000 ] - [ -0.0003479100000000, -0.0017979100000000, 0.0010859700000000 ] - [ 0.0001841200000000, 0.0002197800000000, 0.0012344100000000 ] - [ -0.0001986800000000, 0.0002298800000000, 0.0015473900000000 ] - [ -0.0007093700000000, -0.0006589000000000, -0.0013613600000000 ] - [ 0.0003812600000000, -0.0005010000000000, 0.0020108300000000 ] - [ -0.0054757500000000, -0.0008204300000000, 0.0008774900000000 ] - [ -0.0010729800000000, -0.0011832200000000, -0.0024036000000000 ] - [ -0.0004654600000000, 0.0011202800000000, 0.0020934300000000 ] - [ -0.0009428300000000, 0.0020303700000000, -0.0028088600000000 ] - [ -0.0000740100000000, -0.0010353700000000, 0.0019322200000000 ] - [ 0.0001873500000000, 0.0012183100000000, 0.0015118100000000 ] - [ -0.0019071200000000, -0.0109693500000000, -0.0079066000000000 ] - [ 0.0002935300000000, -0.0008177600000000, 0.0019721600000000 ] - [ -0.0010540600000000, -0.0343175800000000, -0.0041635300000000 ] - [ 0.0043662800000000, 0.0014916100000000, 0.0034158400000000 ] - [ -0.0003301100000000, -0.0012309600000000, -0.0031265500000000 ] - [ 0.0016801500000000, 0.0010766000000000, 0.0006746500000000 ] - [ -0.0001167900000000, -0.0006582700000000, -0.0024819400000000 ] - [ -0.0005743200000000, 0.0008474900000000, -0.0022179000000000 ] - [ 0.0014474800000000, -0.0031744300000000, 0.0019027100000000 ] - [ -0.0001989900000000, 0.0001479400000000, -0.0022265900000000 ] - [ -0.0032048700000000, 0.0016612300000000, 0.0175344500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0054582400000000, 0.0080236100000000, 0.0088837500000000 ] - [ -0.0024647200000000, 0.0014971800000000, 0.0027244800000000 ] - [ 0.0010523100000000, -0.0002216000000000, 0.0012463000000000 ] - [ -0.0019652600000000, 0.0001784000000000, 0.0018490700000000 ] - [ -0.0004382700000000, -0.0005954600000000, 0.0014202400000000 ] - [ 0.0008973700000000, -0.0005981900000000, -0.0010749800000000 ] - [ -0.0014097600000000, -0.0031133000000000, 0.0026572700000000 ] - [ 0.0017012200000000, -0.0001396800000000, 0.0009607700000000 ] - [ 0.0038009100000000, -0.0083401700000000, -0.0600351300000000 ] - [ -0.0003827800000000, 0.0005147200000000, 0.0028413400000000 ] - [ 0.0060653600000000, -0.0054292000000000, 0.0002519800000000 ] - [ -0.0004119000000000, -0.0002465500000000, 0.0023967200000000 ] - [ 0.0003347100000000, -0.0000016500000000, 0.0030519800000000 ] - [ -0.0001529400000000, -0.0000326100000000, -0.0031265600000000 ] - [ 0.0005834500000000, -0.0004889400000000, 0.0031961900000000 ] - [ -0.0017547000000000, 0.0017251800000000, -0.0047697300000000 ] - [ 0.0082681300000000, -0.0330927400000000, -0.0779659600000000 ] - [ 0.0007070300000000, -0.0000123900000000, 0.0030405600000000 ] - [ 0.0035149900000000, -0.0013800600000000, -0.0102912800000000 ] - [ 0.0006818300000000, 0.0003719000000000, 0.0024391900000000 ] - [ -0.0006696500000000, -0.0002764200000000, 0.0027171900000000 ] - [ -0.0010066700000000, 0.0002642600000000, -0.0045214900000000 ] - [ -0.0010158100000000, 0.0003956400000000, 0.0035702500000000 ] - [ -0.0012710100000000, -0.0008733200000000, -0.0044171500000000 ] - [ 0.0013142600000000, 0.0066518400000000, 0.0068233500000000 ] - [ 0.0009914800000000, 0.0007625600000000, 0.0034020900000000 ] - [ -0.0003155400000000, 0.0007205600000000, 0.0022080000000000 ] - [ 0.0000665100000000, -0.0001085400000000, 0.0020441400000000 ] - [ -0.0000814200000000, -0.0007234000000000, 0.0016573500000000 ] - [ -0.0006432000000000, -0.0002671400000000, -0.0016156700000000 ] - [ 0.0015997300000000, 0.0001849800000000, 0.0047314400000000 ] - [ -0.0018394700000000, -0.0028806000000000, 0.0001836600000000 ] - [ -0.0143772300000000, 0.0189799700000000, -0.0353406100000000 ] - [ 0.0013323900000000, -0.0006522400000000, -0.0024329900000000 ] - [ -0.0013721800000000, 0.0009949200000000, -0.0005664500000000 ] - [ 0.0008868800000000, 0.0004093800000000, -0.0015503300000000 ] - [ -0.0005693500000000, 0.0004419300000000, -0.0019867300000000 ] - [ -0.0009286300000000, -0.0000790200000000, 0.0019170400000000 ] - [ -0.0006838900000000, 0.0015766100000000, -0.0023442300000000 ] - [ -0.0005083000000000, -0.0008200300000000, 0.0005308700000000 ] - [ -0.0003623900000000, -0.0026833800000000, -0.0031326500000000 ] - [ 0.0014203900000000, -0.0007948000000000, -0.0014156200000000 ] - [ -0.0008053700000000, -0.0001403600000000, -0.0013482900000000 ] - [ 0.0005869500000000, -0.0001558400000000, -0.0006098300000000 ] - [ -0.0001924700000000, -0.0000130600000000, -0.0007498900000000 ] - [ -0.0004201800000000, 0.0005387500000000, 0.0004154200000000 ] - [ 0.0007254000000000, 0.0019007500000000, -0.0050566900000000 ] - [ 0.0005326600000000, 0.0008159600000000, -0.0009349800000000 ] - [ -0.0420431600000000, 0.0106936000000000, 0.2206251600000000 ] - [ -0.0004185400000000, 0.0005986700000000, -0.0018411300000000 ] - [ -0.0019628900000000, 0.0014765900000000, 0.0048491400000000 ] - [ -0.0001649700000000, 0.0001941800000000, -0.0017450900000000 ] - [ 0.0004061300000000, 0.0007823200000000, -0.0018299300000000 ] - [ 0.0007528900000000, -0.0007374400000000, 0.0021862600000000 ] - [ 0.0002370000000000, 0.0000904300000000, -0.0023503500000000 ] - [ 0.0008560200000000, 0.0000394100000000, 0.0035140200000000 ] - [ 0.0061537200000000, -0.0338889200000000, -0.0080272100000000 ] - [ -0.0009342400000000, 0.0000561600000000, -0.0028939900000000 ] - [ -0.0020013200000000, -0.0084484500000000, 0.0019528700000000 ] - [ -0.0004711500000000, 0.0001552600000000, -0.0019822700000000 ] - [ 0.0005397500000000, 0.0000644800000000, -0.0022085600000000 ] - [ 0.0007662300000000, 0.0004905700000000, 0.0030779300000000 ] - [ 0.0005671600000000, -0.0001665200000000, -0.0032549800000000 ] - [ 0.0012709400000000, 0.0003720800000000, 0.0024014600000000 ] - [ 0.0027228200000000, -0.0019319000000000, -0.0027837200000000 ] - [ -0.0045407200000000, -0.0006571200000000, -0.0037893900000000 ] - [ 0.0010879300000000, -0.0009593800000000, -0.0016242700000000 ] - [ -0.0009403400000000, 0.0001748700000000, -0.0011959200000000 ] - [ -0.0008511200000000, -0.0003270500000000, -0.0003094100000000 ] - [ 0.0006150800000000, 0.0011455300000000, -0.0002002100000000 ] - [ -0.0008509800000000, -0.0002800900000000, -0.0022145100000000 ] - [ 0.0008733100000000, 0.0007470800000000, -0.0004691500000000 ] - [ 0.0234182200000000, 0.0016609000000000, -0.0294225300000000 ] - [ -0.0003042700000000, -0.0006258300000000, -0.0018294200000000 ] - [ 0.0002809400000000, 0.0009253100000000, -0.0010392900000000 ] - [ -0.0002517500000000, 0.0006105600000000, -0.0012597300000000 ] - [ 0.0001308200000000, 0.0005993500000000, -0.0015233600000000 ] - [ 0.0006417900000000, -0.0001809200000000, 0.0013328700000000 ] - [ -0.0003172400000000, 0.0013411700000000, -0.0020429100000000 ] - [ 0.0055781500000000, -0.0000076300000000, -0.0008553200000000 ] - [ 0.0009921700000000, 0.0009243600000000, 0.0026219300000000 ] - [ 0.0003796300000000, -0.0008609100000000, -0.0023118100000000 ] - [ 0.0010353600000000, -0.0023011700000000, 0.0026031400000000 ] - [ 0.0001630800000000, 0.0013006200000000, -0.0017237600000000 ] - [ -0.0000989400000000, -0.0009577200000000, -0.0017262300000000 ] - [ 0.0019695500000000, 0.0107153400000000, 0.0080650200000000 ] - [ -0.0003811100000000, 0.0010801600000000, -0.0017602000000000 ] - [ 0.0010274800000000, 0.0340424500000000, 0.0041211000000000 ] - [ -0.0043542000000000, -0.0011996500000000, -0.0034322300000000 ] - [ 0.0003364800000000, 0.0009392000000000, 0.0031609800000000 ] - [ -0.0016733100000000, -0.0007696300000000, -0.0006653600000000 ] - [ 0.0001124500000000, 0.0003692000000000, 0.0024614300000000 ] - [ 0.0005636000000000, -0.0011373700000000, 0.0022423900000000 ] - [ -0.0014705900000000, 0.0035007100000000, -0.0019092100000000 ] - [ 0.0002091200000000, -0.0004501700000000, 0.0022039100000000 ] - [ 0.0038639400000000, -0.0019910800000000, -0.0190715500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023079500000000, 0.0026426400000000, -0.0003984100000000 ] - [ -0.0106832300000000, -0.0015550100000000, 0.0025839600000000 ] - [ 0.0004292300000000, -0.0006214400000000, 0.0014378100000000 ] - [ -0.0006454400000000, -0.0000625000000000, 0.0005708600000000 ] - [ 0.0000418300000000, 0.0000601400000000, 0.0009238800000000 ] - [ -0.0008996600000000, -0.0019586900000000, -0.0021379000000000 ] - [ -0.0001529400000000, -0.0003413900000000, 0.0012797600000000 ] - [ 0.0004669000000000, -0.0000389700000000, 0.0001320300000000 ] - [ 0.0094520600000000, 0.0006393600000000, -0.0098876300000000 ] - [ -0.0024998000000000, -0.0005658000000000, 0.0019777000000000 ] - [ 0.0054135100000000, -0.0101883200000000, 0.0006688500000000 ] - [ -0.0001270400000000, -0.0002278200000000, 0.0007487700000000 ] - [ 0.0008360900000000, 0.0001848500000000, 0.0007277500000000 ] - [ -0.0045269900000000, 0.0018388900000000, 0.0004277500000000 ] - [ 0.0002856200000000, -0.0002196800000000, 0.0009477200000000 ] - [ -0.0006373100000000, -0.0001099900000000, -0.0012334400000000 ] - [ 0.0552309300000000, -0.0225746700000000, -0.0470247900000000 ] - [ 0.0000973600000000, -0.0003216900000000, 0.0008362500000000 ] - [ 0.0002530800000000, -0.0000847000000000, -0.0012319100000000 ] - [ 0.0003193300000000, 0.0004756500000000, 0.0010420300000000 ] - [ -0.0001120300000000, 0.0002371700000000, 0.0009856100000000 ] - [ -0.0004783100000000, -0.0002531600000000, -0.0011595100000000 ] - [ -0.0001502200000000, -0.0001134300000000, 0.0006486500000000 ] - [ -0.0022632800000000, -0.0020816300000000, -0.0037651400000000 ] - [ 0.0513688600000000, 0.0088913900000000, -0.0168355200000000 ] - [ -0.0026643300000000, -0.0012655000000000, 0.0007293900000000 ] - [ 0.0003461900000000, -0.0009278200000000, 0.0005390300000000 ] - [ 0.0001142200000000, -0.0002544300000000, 0.0010183200000000 ] - [ 0.0019446800000000, -0.0005621600000000, -0.0002098400000000 ] - [ -0.0017031500000000, 0.0009208200000000, 0.0001833800000000 ] - [ 0.0006045000000000, 0.0000285100000000, 0.0012396600000000 ] - [ -0.0008921700000000, -0.0000596600000000, -0.0003840100000000 ] - [ -0.0015324200000000, -0.0007857400000000, 0.0015719100000000 ] - [ 0.0044607300000000, -0.0010668200000000, -0.0040070600000000 ] - [ -0.0027227800000000, 0.0017186900000000, -0.0016313400000000 ] - [ 0.0002246100000000, 0.0003237500000000, -0.0003440700000000 ] - [ -0.0006670800000000, 0.0000810700000000, -0.0010647000000000 ] - [ 0.0035384900000000, 0.0012983500000000, 0.0007733900000000 ] - [ -0.0001881000000000, 0.0004589600000000, -0.0005729300000000 ] - [ -0.0000418700000000, -0.0002047500000000, 0.0000743100000000 ] - [ -0.0032071400000000, -0.0087001500000000, 0.0154335300000000 ] - [ 0.0040251100000000, 0.0020105100000000, -0.0005881600000000 ] - [ -0.0003230800000000, 0.0004471200000000, -0.0007334400000000 ] - [ 0.0000595800000000, 0.0000326700000000, -0.0002671200000000 ] - [ -0.0010131700000000, -0.0007714400000000, -0.0006714800000000 ] - [ 0.0010011300000000, 0.0008990800000000, 0.0004381900000000 ] - [ 0.0000738100000000, -0.0001386300000000, -0.0011729000000000 ] - [ 0.0002669800000000, 0.0001043900000000, -0.0001749900000000 ] - [ -0.0137893800000000, -0.0116051000000000, -0.0062741700000000 ] - [ 0.0001121700000000, 0.0008875300000000, -0.0008251100000000 ] - [ -0.0026013300000000, 0.0001113700000000, 0.0021006400000000 ] - [ 0.0000539000000000, 0.0002451300000000, -0.0005751300000000 ] - [ 0.0000639200000000, 0.0003419100000000, -0.0004309700000000 ] - [ 0.0011074400000000, -0.0006703500000000, 0.0006539500000000 ] - [ -0.0001713100000000, 0.0005398500000000, -0.0006695000000000 ] - [ 0.0008712900000000, 0.0006116900000000, 0.0013731600000000 ] - [ -0.1264372600000000, 0.0070990900000000, 0.1335746300000000 ] - [ 0.0003262400000000, 0.0004295600000000, -0.0007207000000000 ] - [ -0.0002533600000000, -0.0006959500000000, 0.0005395100000000 ] - [ -0.0002152100000000, 0.0000798800000000, -0.0008101100000000 ] - [ -0.0004154200000000, -0.0002170200000000, -0.0006554400000000 ] - [ 0.0008006000000000, -0.0001645500000000, 0.0009904100000000 ] - [ 0.0000225700000000, 0.0000515600000000, -0.0007024300000000 ] - [ 0.0011122900000000, -0.0002815700000000, 0.0017533000000000 ] - [ 0.0203788400000000, 0.0052672900000000, -0.0375180800000000 ] - [ 0.0022053000000000, 0.0003728400000000, 0.0007154700000000 ] - [ 0.0002515600000000, 0.0001554900000000, -0.0003912800000000 ] - [ -0.0008070400000000, 0.0001206300000000, -0.0009428000000000 ] - [ -0.0006486500000000, 0.0012088000000000, 0.0019841600000000 ] - [ 0.0004854700000000, 0.0005741800000000, -0.0004048300000000 ] - [ -0.0001360500000000, 0.0000041900000000, -0.0004667300000000 ] - [ 0.0006718500000000, -0.0002100000000000, -0.0002632100000000 ] - [ 0.0022255200000000, 0.0297782300000000, -0.0053159500000000 ] - [ 0.0014650700000000, 0.0006330700000000, -0.0001252100000000 ] - [ 0.0000181500000000, 0.0018692300000000, -0.0009814400000000 ] - [ -0.0001239300000000, 0.0005900200000000, -0.0004819500000000 ] - [ -0.0005137700000000, 0.0003995900000000, -0.0000187400000000 ] - [ 0.0025678700000000, -0.0018100300000000, 0.0001145600000000 ] - [ -0.0001284900000000, 0.0006009400000000, -0.0005978900000000 ] - [ 0.0009427900000000, -0.0005865900000000, 0.0002181300000000 ] - [ 0.0054369000000000, 0.0000630700000000, 0.0021369100000000 ] - [ -0.0001200800000000, -0.0002258100000000, -0.0002487800000000 ] - [ 0.0004362300000000, -0.0003725500000000, 0.0005064400000000 ] - [ 0.0000015000000000, 0.0004360900000000, -0.0005096700000000 ] - [ 0.0005556600000000, -0.0006271900000000, -0.0009584000000000 ] - [ -0.0013108100000000, 0.0007106600000000, 0.0026127600000000 ] - [ -0.0001735000000000, 0.0005893200000000, -0.0004809700000000 ] - [ -0.0023407700000000, 0.0085950100000000, -0.0276983200000000 ] - [ -0.0032275800000000, -0.0015335700000000, -0.0011614300000000 ] - [ 0.0013509400000000, -0.0008287400000000, -0.0002994000000000 ] - [ -0.0016620300000000, -0.0004424900000000, 0.0003131600000000 ] - [ 0.0001087800000000, -0.0001708100000000, 0.0007515800000000 ] - [ -0.0003995700000000, -0.0001402700000000, 0.0000200200000000 ] - [ 0.0127124200000000, -0.0108472700000000, -0.0050103900000000 ] - [ 0.0000940300000000, -0.0000640900000000, 0.0008774300000000 ] - [ -0.0013191100000000, 0.0018897400000000, 0.0018586000000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025566800000000, -0.0028569600000000, 0.0002111000000000 ] - [ 0.0109182300000000, 0.0017702500000000, -0.0024142800000000 ] - [ -0.0006622300000000, 0.0004133200000000, -0.0012747500000000 ] - [ 0.0004226300000000, 0.0002725500000000, -0.0007438000000000 ] - [ -0.0002703100000000, 0.0001440800000000, -0.0007576600000000 ] - [ 0.0006786400000000, 0.0017343200000000, 0.0019489200000000 ] - [ 0.0003835300000000, 0.0005569600000000, -0.0014560900000000 ] - [ -0.0002440000000000, -0.0001694200000000, 0.0000371900000000 ] - [ -0.0095375700000000, -0.0005876200000000, 0.0097764900000000 ] - [ 0.0024154200000000, 0.0004732900000000, -0.0018063700000000 ] - [ -0.0053471900000000, 0.0103227000000000, -0.0005045200000000 ] - [ 0.0002159300000000, 0.0001334100000000, -0.0009331100000000 ] - [ -0.0007468900000000, -0.0002826600000000, -0.0005519700000000 ] - [ 0.0046177100000000, -0.0017691500000000, -0.0005963700000000 ] - [ -0.0003762500000000, 0.0001265300000000, -0.0011336200000000 ] - [ 0.0005539800000000, 0.0002074900000000, 0.0014272200000000 ] - [ -0.0560333100000000, 0.0223812100000000, 0.0467115600000000 ] - [ -0.0002222600000000, 0.0005979500000000, -0.0008325700000000 ] - [ -0.0001332600000000, -0.0001892000000000, 0.0012472800000000 ] - [ -0.0001986300000000, -0.0002030200000000, -0.0010576300000000 ] - [ 0.0002361600000000, 0.0000336000000000, -0.0009836900000000 ] - [ 0.0006042900000000, -0.0000305800000000, 0.0011588400000000 ] - [ 0.0000269600000000, 0.0003882200000000, -0.0006599500000000 ] - [ 0.0021490900000000, 0.0018329600000000, 0.0038144800000000 ] - [ -0.0511584700000000, -0.0089372900000000, 0.0178871600000000 ] - [ 0.0027564100000000, 0.0009759500000000, -0.0010574700000000 ] - [ -0.0004322100000000, 0.0012237200000000, -0.0008724700000000 ] - [ -0.0002025100000000, -0.0000394500000000, -0.0006983000000000 ] - [ -0.0020291500000000, 0.0002646500000000, -0.0001184700000000 ] - [ 0.0016148500000000, -0.0006429800000000, 0.0001404700000000 ] - [ -0.0005225700000000, -0.0003235300000000, -0.0009229200000000 ] - [ 0.0009866800000000, 0.0003612100000000, 0.0000656600000000 ] - [ 0.0017548500000000, 0.0004193600000000, -0.0010834200000000 ] - [ -0.0042424200000000, 0.0014398000000000, 0.0035181800000000 ] - [ 0.0024983800000000, -0.0020853100000000, 0.0011346200000000 ] - [ -0.0004613400000000, 0.0000374500000000, 0.0008511200000000 ] - [ 0.0004330200000000, 0.0002849700000000, 0.0005665700000000 ] - [ -0.0037411400000000, -0.0016313200000000, -0.0002592900000000 ] - [ 0.0004213800000000, -0.0000999600000000, 0.0010812000000000 ] - [ 0.0002765500000000, -0.0001575600000000, -0.0005795300000000 ] - [ 0.0034707500000000, 0.0088669400000000, -0.0152873900000000 ] - [ -0.0036890900000000, -0.0021659900000000, 0.0004189400000000 ] - [ -0.0000134500000000, -0.0003013400000000, 0.0005716200000000 ] - [ -0.0004012700000000, -0.0001777500000000, 0.0004376500000000 ] - [ 0.0006738200000000, 0.0006290000000000, 0.0005056700000000 ] - [ -0.0013382200000000, -0.0007426200000000, -0.0002623300000000 ] - [ 0.0002644400000000, -0.0000087300000000, 0.0013506900000000 ] - [ 0.0000717200000000, 0.0000391400000000, 0.0000068900000000 ] - [ 0.0134455500000000, 0.0108655900000000, 0.0061765700000000 ] - [ -0.0003076600000000, -0.0000503500000000, 0.0009982800000000 ] - [ 0.0028044600000000, -0.0009821100000000, -0.0019333800000000 ] - [ 0.0001409200000000, 0.0005939300000000, 0.0004117800000000 ] - [ 0.0001293600000000, 0.0004991900000000, 0.0006030200000000 ] - [ -0.0009168100000000, -0.0001555400000000, -0.0008320500000000 ] - [ -0.0000231000000000, 0.0002987900000000, 0.0005075000000000 ] - [ -0.0010666400000000, -0.0014646700000000, -0.0012155800000000 ] - [ 0.1273762300000000, -0.0073115600000000, -0.1345961200000000 ] - [ -0.0003711300000000, -0.0002386400000000, 0.0006190800000000 ] - [ 0.0002980400000000, 0.0005078800000000, -0.0006355700000000 ] - [ 0.0002602500000000, 0.0001115200000000, 0.0009206900000000 ] - [ 0.0004581300000000, 0.0004116200000000, 0.0005577100000000 ] - [ -0.0007572800000000, -0.0000215100000000, -0.0008895200000000 ] - [ -0.0000675400000000, 0.0001419300000000, 0.0008115100000000 ] - [ -0.0011666000000000, 0.0000886900000000, -0.0018788900000000 ] - [ -0.0201969300000000, -0.0054770700000000, 0.0378037400000000 ] - [ -0.0019524800000000, -0.0001992200000000, -0.0004458700000000 ] - [ -0.0005190800000000, -0.0003287300000000, 0.0006663200000000 ] - [ 0.0005472600000000, 0.0000505400000000, 0.0006780300000000 ] - [ 0.0003749300000000, -0.0010328100000000, -0.0017036600000000 ] - [ -0.0007456100000000, -0.0007402100000000, 0.0001354600000000 ] - [ 0.0004021400000000, 0.0001676500000000, 0.0001998400000000 ] - [ -0.0004132300000000, 0.0000375900000000, 0.0005332600000000 ] - [ -0.0020339900000000, -0.0308206200000000, 0.0053323500000000 ] - [ -0.0014009900000000, 0.0001984300000000, 0.0001527800000000 ] - [ -0.0000877700000000, -0.0027091500000000, 0.0010152600000000 ] - [ 0.0000566500000000, 0.0002430600000000, 0.0004594500000000 ] - [ 0.0004446400000000, 0.0004368500000000, 0.0000475400000000 ] - [ -0.0026347100000000, 0.0009942100000000, -0.0001349400000000 ] - [ 0.0001971100000000, 0.0002305900000000, 0.0005764300000000 ] - [ -0.0008860400000000, -0.0002477200000000, -0.0001926200000000 ] - [ -0.0055950700000000, -0.0003309100000000, -0.0019488300000000 ] - [ 0.0000329000000000, 0.0004892200000000, 0.0000374300000000 ] - [ -0.0003542200000000, 0.0001159100000000, -0.0007253500000000 ] - [ 0.0000874800000000, -0.0001760000000000, 0.0007257300000000 ] - [ -0.0004688000000000, 0.0008922900000000, 0.0007516900000000 ] - [ 0.0014024800000000, -0.0009693900000000, -0.0024099600000000 ] - [ 0.0000874900000000, -0.0003294400000000, 0.0006990000000000 ] - [ 0.0021249000000000, -0.0088826300000000, 0.0273571100000000 ] - [ 0.0032177500000000, 0.0018343300000000, 0.0011359500000000 ] - [ -0.0013505400000000, 0.0005442300000000, 0.0003216300000000 ] - [ 0.0016650000000000, 0.0007423100000000, -0.0002853000000000 ] - [ -0.0001151600000000, -0.0001268200000000, -0.0007802200000000 ] - [ 0.0003904900000000, -0.0001545800000000, 0.0000002300000000 ] - [ -0.0127607100000000, 0.0115623500000000, 0.0051204700000000 ] - [ -0.0000865600000000, -0.0002337600000000, -0.0009049700000000 ] - [ 0.0013361400000000, -0.0016038800000000, -0.0018645800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0051263700000000, -0.0025255700000000, 0.0011925100000000 ] - [ 0.0033623000000000, 0.0015571500000000, -0.0002154600000000 ] - [ 0.0003541000000000, -0.0009447200000000, 0.0013118000000000 ] - [ 0.0000129100000000, -0.0002260900000000, -0.0000632000000000 ] - [ 0.0014469200000000, -0.0032865100000000, 0.0003561000000000 ] - [ -0.0026527900000000, -0.0019512000000000, -0.0008335700000000 ] - [ 0.0004384200000000, 0.0007759000000000, 0.0001060400000000 ] - [ -0.0001218600000000, 0.0002469000000000, -0.0005015300000000 ] - [ 0.0029448400000000, -0.0133307400000000, 0.0019326200000000 ] - [ 0.0007057900000000, 0.0007918900000000, -0.0001406200000000 ] - [ -0.0007344400000000, 0.0012370800000000, 0.0056327100000000 ] - [ 0.0000504300000000, -0.0003230400000000, -0.0001249500000000 ] - [ 0.0002802400000000, -0.0011167600000000, 0.0000742200000000 ] - [ 0.0004247400000000, -0.0000063600000000, 0.0015941200000000 ] - [ -0.0001484200000000, 0.0004449000000000, -0.0000274600000000 ] - [ 0.0002156100000000, -0.0005914400000000, 0.0000736500000000 ] - [ -0.0198149400000000, 0.1008496500000000, 0.0653205900000000 ] - [ 0.0000330100000000, 0.0004468100000000, 0.0003673700000000 ] - [ 0.0012157700000000, -0.0114847300000000, -0.0017721800000000 ] - [ -0.0000124900000000, -0.0001368100000000, -0.0002009000000000 ] - [ 0.0002348900000000, -0.0002763800000000, -0.0007096600000000 ] - [ 0.0003078400000000, -0.0023381400000000, 0.0000974600000000 ] - [ -0.0001970500000000, 0.0004076100000000, 0.0003992400000000 ] - [ 0.0004698500000000, 0.0033567100000000, 0.0014090700000000 ] - [ 0.0119741400000000, 0.0814474000000000, -0.0215550800000000 ] - [ 0.0012586500000000, 0.0009098700000000, 0.0008014900000000 ] - [ 0.0003060400000000, -0.0014782200000000, -0.0000412700000000 ] - [ 0.0000809600000000, -0.0004263100000000, 0.0003402400000000 ] - [ 0.0006944700000000, -0.0021334500000000, -0.0025866100000000 ] - [ -0.0003464800000000, -0.0033604400000000, -0.0004806700000000 ] - [ -0.0000009200000000, 0.0001264300000000, -0.0001871600000000 ] - [ 0.0002141400000000, 0.0015548600000000, -0.0001938700000000 ] - [ -0.0022596300000000, 0.0013810200000000, -0.0016854200000000 ] - [ -0.0011118000000000, 0.0001040900000000, 0.0005250900000000 ] - [ -0.0006054200000000, -0.0004630300000000, -0.0017738700000000 ] - [ -0.0001492400000000, 0.0003227200000000, 0.0002507400000000 ] - [ -0.0002970000000000, 0.0014581300000000, -0.0001698500000000 ] - [ 0.0016236400000000, 0.0000501200000000, 0.0003770200000000 ] - [ 0.0000868900000000, -0.0001071200000000, 0.0002729500000000 ] - [ 0.0002541000000000, -0.0000859400000000, 0.0000794600000000 ] - [ -0.0059334900000000, 0.0042929000000000, -0.0205162200000000 ] - [ -0.0008839300000000, -0.0020410900000000, -0.0009680200000000 ] - [ -0.0000375100000000, 0.0007956700000000, -0.0002640400000000 ] - [ -0.0002435600000000, 0.0001787700000000, -0.0000441500000000 ] - [ -0.0013622000000000, 0.0026835300000000, 0.0017478800000000 ] - [ 0.0007145600000000, 0.0019812800000000, 0.0005215400000000 ] - [ -0.0000942700000000, -0.0007088300000000, 0.0005719900000000 ] - [ 0.0002156400000000, -0.0004281400000000, 0.0000706100000000 ] - [ -0.0074851300000000, 0.0283990700000000, 0.0335895600000000 ] - [ -0.0002086400000000, 0.0000528800000000, 0.0001251000000000 ] - [ -0.0005582100000000, 0.0138173000000000, -0.0083157100000000 ] - [ 0.0001336600000000, 0.0006607300000000, -0.0000227300000000 ] - [ 0.0000515300000000, 0.0009080800000000, 0.0001171400000000 ] - [ -0.0000340200000000, 0.0008807100000000, -0.0006768500000000 ] - [ 0.0000010600000000, 0.0000437100000000, -0.0003447900000000 ] - [ 0.0002738900000000, -0.0018644300000000, 0.0005451900000000 ] - [ 0.0083370200000000, -0.2632917900000000, -0.0363642700000000 ] - [ -0.0003571200000000, -0.0000540300000000, -0.0006167500000000 ] - [ 0.0006274800000000, 0.0050175500000000, -0.0002026600000000 ] - [ 0.0000068300000000, 0.0001415300000000, 0.0000682800000000 ] - [ -0.0002935300000000, 0.0002129500000000, 0.0010280900000000 ] - [ 0.0000909700000000, 0.0015437900000000, -0.0000302300000000 ] - [ 0.0000231500000000, 0.0000953000000000, -0.0000146800000000 ] - [ -0.0002102400000000, -0.0009404100000000, -0.0006778800000000 ] - [ -0.0079457200000000, -0.0116505700000000, 0.0111739700000000 ] - [ -0.0026772700000000, 0.0004994300000000, -0.0014042200000000 ] - [ -0.0001410300000000, 0.0004641500000000, 0.0002264300000000 ] - [ -0.0005270900000000, 0.0001516800000000, -0.0005607200000000 ] - [ 0.0018887700000000, 0.0015393600000000, 0.0036912600000000 ] - [ 0.0004134900000000, 0.0024387700000000, -0.0007839900000000 ] - [ 0.0001894100000000, 0.0001140200000000, 0.0002564800000000 ] - [ 0.0002004400000000, -0.0005516000000000, -0.0001244400000000 ] - [ 0.0252702400000000, 0.0398574500000000, -0.0148140100000000 ] - [ -0.0006089100000000, -0.0006378500000000, -0.0004976400000000 ] - [ 0.0005889000000000, 0.0006678300000000, -0.0013021100000000 ] - [ -0.0000446300000000, 0.0006368500000000, -0.0000688100000000 ] - [ -0.0000726900000000, 0.0018296000000000, 0.0006818200000000 ] - [ -0.0018636400000000, 0.0017406500000000, 0.0005990400000000 ] - [ 0.0001071500000000, 0.0001228100000000, 0.0000501200000000 ] - [ -0.0008475200000000, -0.0009963500000000, 0.0007217400000000 ] - [ -0.0020396000000000, -0.0024846700000000, -0.0013320100000000 ] - [ 0.0000605500000000, 0.0006165700000000, -0.0005243100000000 ] - [ -0.0003934900000000, 0.0009963500000000, -0.0004131700000000 ] - [ 0.0000344200000000, -0.0000712600000000, 0.0003539100000000 ] - [ 0.0000597900000000, 0.0000596200000000, 0.0001492200000000 ] - [ -0.0000938800000000, 0.0080222100000000, 0.0028544100000000 ] - [ -0.0000279100000000, 0.0002164200000000, 0.0000023700000000 ] - [ 0.0053369000000000, -0.0135257300000000, -0.0167274500000000 ] - [ -0.0051027200000000, -0.0004169200000000, -0.0001818400000000 ] - [ -0.0000839100000000, 0.0029883400000000, 0.0002362500000000 ] - [ -0.0004491300000000, 0.0000931600000000, 0.0005720600000000 ] - [ 0.0000091400000000, -0.0005266500000000, -0.0000246900000000 ] - [ 0.0000078200000000, -0.0013367600000000, 0.0001722900000000 ] - [ -0.0117299300000000, 0.0268028200000000, 0.0039401800000000 ] - [ 0.0000037600000000, 0.0001517600000000, -0.0000161000000000 ] - [ 0.0020397700000000, -0.0010647400000000, -0.0054836100000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0048742000000000, 0.0022790000000000, -0.0013725300000000 ] - [ -0.0031699600000000, -0.0013628800000000, 0.0003882500000000 ] - [ -0.0005827900000000, 0.0007418900000000, -0.0011524100000000 ] - [ -0.0002412400000000, 0.0004367700000000, -0.0001073900000000 ] - [ -0.0016709300000000, 0.0034834200000000, -0.0002009100000000 ] - [ 0.0024023100000000, 0.0017392200000000, 0.0006719700000000 ] - [ -0.0002129300000000, -0.0005652600000000, -0.0002862800000000 ] - [ 0.0003508100000000, -0.0004597800000000, 0.0006708500000000 ] - [ -0.0030546900000000, 0.0133285700000000, -0.0021145200000000 ] - [ -0.0007949600000000, -0.0008849700000000, 0.0003177700000000 ] - [ 0.0007686600000000, -0.0010016700000000, -0.0054488500000000 ] - [ 0.0000379000000000, 0.0002272900000000, -0.0000582100000000 ] - [ -0.0001943300000000, 0.0010152200000000, 0.0000975600000000 ] - [ -0.0003302200000000, 0.0001188900000000, -0.0017526800000000 ] - [ 0.0000573700000000, -0.0005373600000000, -0.0001580100000000 ] - [ -0.0003030700000000, 0.0006777900000000, 0.0001078500000000 ] - [ 0.0200870000000000, -0.1004970000000000, -0.0667476100000000 ] - [ -0.0001568900000000, -0.0001735800000000, -0.0003618200000000 ] - [ -0.0010884100000000, 0.0111880000000000, 0.0017720600000000 ] - [ 0.0001337900000000, 0.0004107300000000, 0.0001857700000000 ] - [ -0.0001094900000000, 0.0005477900000000, 0.0007095500000000 ] - [ -0.0001817900000000, 0.0020640300000000, -0.0000964900000000 ] - [ 0.0000740000000000, -0.0001354100000000, -0.0004092100000000 ] - [ -0.0005919400000000, -0.0036360500000000, -0.0013959100000000 ] - [ -0.0129291200000000, -0.0823574800000000, 0.0245436700000000 ] - [ -0.0011645100000000, -0.0012002300000000, -0.0011227000000000 ] - [ -0.0004010500000000, 0.0017889300000000, -0.0002741700000000 ] - [ -0.0001691800000000, 0.0001336500000000, -0.0000200400000000 ] - [ -0.0007829100000000, 0.0018313200000000, 0.0022404200000000 ] - [ 0.0002675700000000, 0.0036482000000000, 0.0008094800000000 ] - [ 0.0000834500000000, -0.0004240600000000, 0.0005065300000000 ] - [ -0.0001224800000000, -0.0012668400000000, -0.0001344800000000 ] - [ 0.0024920700000000, -0.0017241000000000, 0.0021871500000000 ] - [ 0.0013493100000000, 0.0002610400000000, -0.0010259500000000 ] - [ 0.0003940600000000, 0.0000760200000000, 0.0012823600000000 ] - [ -0.0000853500000000, 0.0000390200000000, 0.0002540600000000 ] - [ 0.0000659500000000, -0.0010856200000000, -0.0003210800000000 ] - [ -0.0018448800000000, -0.0004241500000000, 0.0001158000000000 ] - [ 0.0001482400000000, 0.0004664900000000, 0.0002349200000000 ] - [ -0.0000221600000000, -0.0002746700000000, -0.0005818900000000 ] - [ 0.0062800700000000, -0.0040636900000000, 0.0208032800000000 ] - [ 0.0012166900000000, 0.0018963000000000, 0.0007995600000000 ] - [ -0.0003025100000000, -0.0006568100000000, 0.0000989400000000 ] - [ -0.0000957000000000, -0.0003268800000000, 0.0002150600000000 ] - [ 0.0010194100000000, -0.0028163600000000, -0.0018999000000000 ] - [ -0.0010518200000000, -0.0018312600000000, -0.0003528500000000 ] - [ 0.0004356600000000, 0.0005662500000000, -0.0003979700000000 ] - [ 0.0001210600000000, 0.0005760500000000, -0.0002374000000000 ] - [ 0.0074180900000000, -0.0297322100000000, -0.0344051300000000 ] - [ 0.0000138400000000, 0.0007853500000000, 0.0000456600000000 ] - [ 0.0007477000000000, -0.0145118900000000, 0.0083306000000000 ] - [ 0.0000613900000000, 0.0001768700000000, -0.0001413000000000 ] - [ 0.0001422500000000, -0.0000680200000000, 0.0000561500000000 ] - [ 0.0002257700000000, -0.0017231200000000, 0.0005003800000000 ] - [ -0.0001953100000000, 0.0007949900000000, 0.0001810500000000 ] - [ -0.0004692500000000, 0.0010313900000000, -0.0003817800000000 ] - [ -0.0060734400000000, 0.2631330200000000, 0.0348881600000000 ] - [ 0.0003114100000000, 0.0002457200000000, 0.0005120200000000 ] - [ -0.0005764700000000, -0.0052088700000000, 0.0000797000000000 ] - [ 0.0000384300000000, 0.0000482300000000, 0.0000418200000000 ] - [ 0.0003348900000000, -0.0000226200000000, -0.0011221100000000 ] - [ -0.0000521700000000, -0.0017342500000000, 0.0001273900000000 ] - [ -0.0000673600000000, 0.0000982500000000, 0.0001219800000000 ] - [ 0.0001600100000000, 0.0007511100000000, 0.0005717600000000 ] - [ 0.0082241400000000, 0.0114596000000000, -0.0115173800000000 ] - [ 0.0029265200000000, -0.0003229600000000, 0.0016696500000000 ] - [ -0.0001203600000000, -0.0006415400000000, 0.0000420600000000 ] - [ 0.0002668400000000, 0.0000175300000000, 0.0002977000000000 ] - [ -0.0021251700000000, -0.0013573500000000, -0.0033916900000000 ] - [ -0.0006838200000000, -0.0026166900000000, 0.0005198900000000 ] - [ 0.0000736000000000, 0.0000587900000000, -0.0005259100000000 ] - [ 0.0000614100000000, 0.0003804800000000, 0.0003999800000000 ] - [ -0.0258269200000000, -0.0414376500000000, 0.0150803500000000 ] - [ 0.0006755600000000, 0.0014684600000000, 0.0005229400000000 ] - [ -0.0006506500000000, -0.0015308400000000, 0.0013331700000000 ] - [ -0.0000223100000000, 0.0001947000000000, 0.0000460700000000 ] - [ 0.0000071700000000, -0.0009889800000000, -0.0006496200000000 ] - [ 0.0017773600000000, -0.0025730800000000, -0.0006278200000000 ] - [ -0.0000390900000000, 0.0007091300000000, -0.0000725500000000 ] - [ 0.0009137100000000, 0.0001691600000000, -0.0006966700000000 ] - [ 0.0019622700000000, 0.0022065100000000, 0.0015399500000000 ] - [ -0.0001462000000000, -0.0003511500000000, 0.0003123200000000 ] - [ 0.0004808000000000, -0.0012545400000000, 0.0001961500000000 ] - [ 0.0000540400000000, 0.0003291200000000, -0.0001371900000000 ] - [ 0.0000300300000000, 0.0002015300000000, -0.0003579700000000 ] - [ 0.0001841100000000, -0.0082611700000000, -0.0026362300000000 ] - [ -0.0000581800000000, 0.0000445900000000, 0.0002141300000000 ] - [ -0.0054425900000000, 0.0131352100000000, 0.0166288100000000 ] - [ 0.0051165400000000, 0.0006948700000000, 0.0001670800000000 ] - [ 0.0000884700000000, -0.0032658800000000, -0.0002165500000000 ] - [ 0.0004532200000000, 0.0002164500000000, -0.0005521200000000 ] - [ -0.0000139900000000, 0.0002281500000000, -0.0000026200000000 ] - [ -0.0000162300000000, 0.0010377300000000, -0.0001517600000000 ] - [ 0.0106080600000000, -0.0247402400000000, -0.0033157300000000 ] - [ 0.0000051000000000, -0.0004500400000000, -0.0000115100000000 ] - [ -0.0020390800000000, 0.0013403500000000, 0.0055050900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0079634200000000, 0.0141878900000000, 0.0115512900000000 ] - [ 0.0146601300000000, 0.0019607100000000, -0.0038126300000000 ] - [ -0.0023826600000000, 0.0019152800000000, -0.0046915900000000 ] - [ 0.0016672100000000, 0.0008108500000000, -0.0027535200000000 ] - [ 0.0011677600000000, -0.0004049600000000, 0.0003708400000000 ] - [ -0.0041762800000000, -0.0005259200000000, 0.0037712100000000 ] - [ -0.0002372000000000, 0.0013498700000000, -0.0047127900000000 ] - [ 0.0000089800000000, -0.0002819500000000, -0.0011151200000000 ] - [ -0.0061094200000000, -0.0047127300000000, 0.0237816400000000 ] - [ 0.0021927200000000, -0.0004015000000000, -0.0046931800000000 ] - [ -0.0089935900000000, 0.0220555600000000, -0.0061202500000000 ] - [ 0.0005542000000000, 0.0005223800000000, -0.0033165500000000 ] - [ 0.0002147900000000, 0.0005792000000000, -0.0023165000000000 ] - [ 0.0001965000000000, 0.0008366600000000, 0.0053691900000000 ] - [ -0.0007782100000000, -0.0000562700000000, -0.0044931100000000 ] - [ 0.0011656900000000, -0.0008928900000000, 0.0022353800000000 ] - [ -0.0467060700000000, 0.0659680400000000, 0.2056509300000000 ] - [ -0.0009333500000000, 0.0010559400000000, -0.0033469200000000 ] - [ -0.0011996600000000, 0.0030037600000000, 0.0034131300000000 ] - [ -0.0009438500000000, -0.0006503300000000, -0.0037067500000000 ] - [ 0.0010471000000000, 0.0000567700000000, -0.0039161100000000 ] - [ 0.0012402100000000, 0.0000957900000000, 0.0040727600000000 ] - [ 0.0010143200000000, 0.0002440100000000, -0.0043150800000000 ] - [ 0.0011284200000000, -0.0000499400000000, 0.0041556100000000 ] - [ -0.0195748300000000, -0.0221810700000000, 0.0771676500000000 ] - [ 0.0000584400000000, 0.0008731500000000, -0.0033480000000000 ] - [ -0.0006365400000000, 0.0027823000000000, -0.0033342200000000 ] - [ -0.0005697500000000, 0.0003108100000000, -0.0031818500000000 ] - [ 0.0007870900000000, -0.0021199200000000, -0.0022015200000000 ] - [ 0.0003660900000000, -0.0004914000000000, 0.0033355700000000 ] - [ -0.0010599300000000, -0.0006964900000000, -0.0040687400000000 ] - [ 0.0020389800000000, 0.0001341300000000, -0.0015442200000000 ] - [ -0.0023139700000000, -0.0034643000000000, -0.0105787700000000 ] - [ -0.0056539500000000, 0.0021517000000000, 0.0055923700000000 ] - [ 0.0049218300000000, -0.0042289000000000, 0.0042558100000000 ] - [ -0.0013010300000000, -0.0004108900000000, 0.0026505600000000 ] - [ -0.0001968800000000, -0.0001809200000000, 0.0008059000000000 ] - [ 0.0018074500000000, -0.0006732500000000, -0.0038508500000000 ] - [ 0.0014680100000000, -0.0006369300000000, 0.0034970900000000 ] - [ 0.0001652000000000, -0.0000686300000000, -0.0002057800000000 ] - [ 0.0175102200000000, -0.0324367400000000, 0.0301216300000000 ] - [ -0.0043179100000000, -0.0030057200000000, -0.0000289100000000 ] - [ 0.0003259000000000, -0.0012655000000000, 0.0024384800000000 ] - [ -0.0008876900000000, -0.0005372300000000, 0.0015853400000000 ] - [ -0.0007969800000000, 0.0019015300000000, -0.0001467200000000 ] - [ 0.0009990600000000, 0.0004085400000000, -0.0012486600000000 ] - [ 0.0008053700000000, 0.0000128800000000, 0.0037782200000000 ] - [ -0.0004603600000000, 0.0001327600000000, 0.0010736400000000 ] - [ -0.0049983300000000, 0.0377937100000000, 0.0080200200000000 ] - [ 0.0000971400000000, -0.0003793400000000, 0.0029220900000000 ] - [ 0.0028171600000000, -0.0100938400000000, -0.0018717100000000 ] - [ 0.0004645200000000, 0.0008647900000000, 0.0019486100000000 ] - [ -0.0003514300000000, 0.0003018900000000, 0.0022336900000000 ] - [ -0.0009064700000000, -0.0004980700000000, -0.0030981900000000 ] - [ -0.0004508600000000, 0.0008200700000000, 0.0032154700000000 ] - [ -0.0008391000000000, -0.0003647400000000, -0.0023547300000000 ] - [ 0.1327893600000000, -0.0301994100000000, -0.4382154000000000 ] - [ 0.0006476500000000, -0.0004678700000000, 0.0027329500000000 ] - [ 0.0006028300000000, 0.0000380600000000, 0.0003299300000000 ] - [ 0.0008863800000000, 0.0000829400000000, 0.0032796500000000 ] - [ -0.0005825400000000, 0.0011730500000000, 0.0029727800000000 ] - [ -0.0009139600000000, -0.0001765300000000, -0.0036587300000000 ] - [ -0.0007786500000000, 0.0001638200000000, 0.0038061400000000 ] - [ -0.0018275800000000, 0.0005259800000000, -0.0015625200000000 ] - [ -0.0429398900000000, -0.0053435200000000, 0.0453433900000000 ] - [ 0.0033912800000000, -0.0026796600000000, -0.0000496300000000 ] - [ -0.0015785400000000, -0.0007586000000000, 0.0023174800000000 ] - [ 0.0020227900000000, -0.0001482500000000, 0.0027448100000000 ] - [ 0.0035590000000000, 0.0034846700000000, 0.0017636800000000 ] - [ -0.0009817600000000, -0.0004995000000000, -0.0013436400000000 ] - [ 0.0001354200000000, 0.0002235300000000, 0.0016284800000000 ] - [ -0.0004601600000000, 0.0002534300000000, 0.0024375600000000 ] - [ -0.0037473700000000, -0.0183607200000000, -0.0116259600000000 ] - [ 0.0004902600000000, 0.0007826700000000, 0.0019765600000000 ] - [ -0.0006721200000000, -0.0061731300000000, 0.0034329400000000 ] - [ 0.0002629300000000, -0.0002786400000000, 0.0018683100000000 ] - [ -0.0001548300000000, 0.0011114500000000, 0.0012078200000000 ] - [ -0.0012774600000000, 0.0001302500000000, -0.0027932100000000 ] - [ 0.0001045300000000, -0.0001497000000000, 0.0023673300000000 ] - [ -0.0023004800000000, 0.0002295500000000, 0.0003934400000000 ] - [ 0.0000483400000000, -0.0017175200000000, -0.0034464100000000 ] - [ -0.0005749600000000, 0.0004488700000000, 0.0025673800000000 ] - [ -0.0010060800000000, 0.0011397700000000, -0.0019059200000000 ] - [ -0.0001508400000000, -0.0010358700000000, 0.0026162200000000 ] - [ -0.0001007900000000, 0.0022136900000000, 0.0025498400000000 ] - [ 0.0018056700000000, -0.0019634500000000, -0.0055344000000000 ] - [ 0.0003156900000000, -0.0013328800000000, 0.0023554800000000 ] - [ -0.0221735500000000, -0.0141869100000000, 0.0571919300000000 ] - [ 0.0015391400000000, 0.0017567900000000, 0.0048632400000000 ] - [ -0.0020914800000000, -0.0026898600000000, -0.0063018900000000 ] - [ 0.0040203500000000, 0.0024593900000000, -0.0011842400000000 ] - [ -0.0001068900000000, 0.0000979300000000, -0.0032421900000000 ] - [ -0.0005604500000000, 0.0007292200000000, -0.0013908400000000 ] - [ -0.0048888100000000, 0.0039099000000000, 0.0144810400000000 ] - [ -0.0000848100000000, -0.0003525600000000, -0.0033514400000000 ] - [ 0.0021816400000000, -0.0038609200000000, -0.0062631100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0081792500000000, -0.0144002400000000, -0.0116697000000000 ] - [ -0.0144818400000000, -0.0017480400000000, 0.0040227300000000 ] - [ 0.0021591900000000, -0.0021338600000000, 0.0048766300000000 ] - [ -0.0018990400000000, -0.0006032800000000, 0.0025909700000000 ] - [ -0.0013935800000000, 0.0006162100000000, -0.0001849900000000 ] - [ 0.0039517500000000, 0.0003342600000000, -0.0039083300000000 ] - [ 0.0004643300000000, -0.0011404200000000, 0.0045672100000000 ] - [ 0.0002219300000000, 0.0000776400000000, 0.0012814500000000 ] - [ 0.0061290600000000, 0.0048038700000000, -0.0240947300000000 ] - [ -0.0022793700000000, 0.0003076000000000, 0.0048800800000000 ] - [ 0.0091723900000000, -0.0221681900000000, 0.0062516700000000 ] - [ -0.0004667700000000, -0.0006170000000000, 0.0031455400000000 ] - [ -0.0001182000000000, -0.0006700800000000, 0.0025096200000000 ] - [ -0.0001152100000000, -0.0007269400000000, -0.0055724600000000 ] - [ 0.0006933200000000, -0.0000397700000000, 0.0043258500000000 ] - [ -0.0012624000000000, 0.0009906400000000, -0.0020763200000000 ] - [ 0.0514448400000000, -0.0729667400000000, -0.2184751100000000 ] - [ 0.0008114900000000, -0.0007810300000000, 0.0033633400000000 ] - [ 0.0013273600000000, -0.0032356300000000, -0.0034263500000000 ] - [ 0.0010683900000000, 0.0009233700000000, 0.0037070200000000 ] - [ -0.0009277500000000, 0.0002122500000000, 0.0039380300000000 ] - [ -0.0011233900000000, -0.0003622700000000, -0.0041000100000000 ] - [ -0.0011407300000000, 0.0000306600000000, 0.0043184600000000 ] - [ -0.0012740200000000, -0.0002451500000000, -0.0042028600000000 ] - [ 0.0172004400000000, 0.0184973600000000, -0.0722346700000000 ] - [ 0.0000221200000000, -0.0011758000000000, 0.0030264100000000 ] - [ 0.0005590900000000, -0.0025076800000000, 0.0030072700000000 ] - [ 0.0004845100000000, -0.0006080000000000, 0.0035140900000000 ] - [ -0.0008710700000000, 0.0018278800000000, 0.0019001300000000 ] - [ -0.0004619000000000, 0.0008030700000000, -0.0030082400000000 ] - [ 0.0011535700000000, 0.0004070500000000, 0.0044050200000000 ] - [ -0.0019694700000000, 0.0001640100000000, 0.0012166300000000 ] - [ 0.0025225300000000, 0.0030890500000000, 0.0110934200000000 ] - [ 0.0058712500000000, -0.0017787200000000, -0.0060840900000000 ] - [ -0.0051924600000000, 0.0038992200000000, -0.0047651000000000 ] - [ 0.0010701100000000, 0.0007735600000000, -0.0021525300000000 ] - [ -0.0000438600000000, 0.0005406900000000, -0.0013201000000000 ] - [ -0.0020640900000000, 0.0002960300000000, 0.0043451400000000 ] - [ -0.0012411800000000, 0.0010011400000000, -0.0030035400000000 ] - [ 0.0000645300000000, -0.0002962900000000, -0.0002868300000000 ] - [ -0.0169587900000000, 0.0321061000000000, -0.0295297500000000 ] - [ 0.0046548400000000, 0.0028494000000000, -0.0001492200000000 ] - [ -0.0006650800000000, 0.0014193500000000, -0.0026108600000000 ] - [ 0.0005503800000000, 0.0003941500000000, -0.0014179300000000 ] - [ 0.0004564900000000, -0.0020569400000000, -0.0000392500000000 ] - [ -0.0013344900000000, -0.0002725000000000, 0.0014081400000000 ] - [ -0.0004706900000000, -0.0001642700000000, -0.0036224500000000 ] - [ 0.0008021600000000, 0.0000103300000000, -0.0012397500000000 ] - [ 0.0048534800000000, -0.0390309300000000, -0.0081530000000000 ] - [ -0.0002939500000000, 0.0012184200000000, -0.0027573400000000 ] - [ -0.0026368000000000, 0.0092593400000000, 0.0021210900000000 ] - [ -0.0002708200000000, -0.0000271400000000, -0.0021212300000000 ] - [ 0.0005459700000000, 0.0005400100000000, -0.0020727400000000 ] - [ 0.0011094500000000, -0.0003469600000000, 0.0029508600000000 ] - [ 0.0002572000000000, 0.0000181200000000, -0.0033879800000000 ] - [ 0.0006537100000000, -0.0004632600000000, 0.0025415300000000 ] - [ -0.1355410300000000, 0.0411479000000000, 0.4465740100000000 ] - [ -0.0006922000000000, 0.0006592000000000, -0.0028429000000000 ] - [ -0.0005720600000000, -0.0002439000000000, -0.0004085300000000 ] - [ -0.0008447100000000, 0.0001097900000000, -0.0031814200000000 ] - [ 0.0006304900000000, -0.0009784900000000, -0.0030891800000000 ] - [ 0.0009656600000000, -0.0000186900000000, 0.0037772000000000 ] - [ 0.0007351200000000, 0.0000276600000000, -0.0037108900000000 ] - [ 0.0018042800000000, -0.0007237500000000, 0.0014841400000000 ] - [ 0.0424794700000000, 0.0050724100000000, -0.0448492900000000 ] - [ -0.0030962300000000, 0.0028483600000000, 0.0003179500000000 ] - [ 0.0013167200000000, 0.0005901400000000, -0.0020496400000000 ] - [ -0.0022941700000000, 0.0003199200000000, -0.0030220400000000 ] - [ -0.0038014000000000, -0.0032919300000000, -0.0014969400000000 ] - [ 0.0007239700000000, 0.0003317200000000, 0.0010667100000000 ] - [ 0.0001247700000000, -0.0000542800000000, -0.0018984800000000 ] - [ 0.0007349000000000, -0.0004304700000000, -0.0021770900000000 ] - [ 0.0039877600000000, 0.0179070700000000, 0.0114508700000000 ] - [ -0.0004232100000000, 0.0000526200000000, -0.0019553700000000 ] - [ 0.0005985100000000, 0.0053902000000000, -0.0034155300000000 ] - [ -0.0003314400000000, 0.0011144200000000, -0.0018968600000000 ] - [ 0.0000843800000000, -0.0002840700000000, -0.0011892500000000 ] - [ 0.0012233000000000, -0.0009820800000000, 0.0027655600000000 ] - [ -0.0000381400000000, 0.0009837100000000, -0.0023978300000000 ] - [ 0.0023813300000000, -0.0010694000000000, -0.0003620200000000 ] - [ -0.0000913800000000, 0.0014713400000000, 0.0036932700000000 ] - [ 0.0004869100000000, -0.0001945100000000, -0.0027855000000000 ] - [ 0.0010997300000000, -0.0014103400000000, 0.0017062100000000 ] - [ 0.0002413400000000, 0.0013028500000000, -0.0024115200000000 ] - [ 0.0001863000000000, -0.0019524900000000, -0.0027657400000000 ] - [ -0.0017344400000000, 0.0016935300000000, 0.0057711400000000 ] - [ -0.0004028900000000, 0.0015960200000000, -0.0021446300000000 ] - [ 0.0227099900000000, 0.0141716900000000, -0.0585922600000000 ] - [ -0.0015759600000000, -0.0014683800000000, -0.0048903600000000 ] - [ 0.0020927300000000, 0.0023928000000000, 0.0063374700000000 ] - [ -0.0040625800000000, -0.0021841200000000, 0.0012113000000000 ] - [ 0.0001024900000000, -0.0003954100000000, 0.0032267700000000 ] - [ 0.0005482100000000, -0.0010150200000000, 0.0014241000000000 ] - [ 0.0048341400000000, -0.0035727400000000, -0.0145551100000000 ] - [ 0.0000929600000000, 0.0000554900000000, 0.0033352000000000 ] - [ -0.0021817600000000, 0.0041875600000000, 0.0063056400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0106179400000000, 0.0117600500000000, 0.0019086500000000 ] - [ 0.1943877600000000, 0.0405397900000000, -0.0784678400000000 ] - [ 0.0010062500000000, -0.0005047900000000, 0.0015843200000000 ] - [ -0.0011190900000000, -0.0001007600000000, 0.0011063200000000 ] - [ 0.0031311800000000, -0.0005668100000000, -0.0005249300000000 ] - [ -0.0053349900000000, -0.0003910200000000, 0.0008016400000000 ] - [ -0.0001603600000000, -0.0002444000000000, 0.0009186800000000 ] - [ 0.0003858300000000, -0.0004135000000000, 0.0008579200000000 ] - [ 0.0004203400000000, 0.0034711200000000, 0.0008904000000000 ] - [ -0.0156681900000000, -0.0018620100000000, 0.0088836400000000 ] - [ 0.0011347400000000, -0.0026246100000000, 0.0027909800000000 ] - [ -0.0004354300000000, -0.0009469000000000, 0.0018636200000000 ] - [ 0.0004881900000000, 0.0001424000000000, -0.0006911300000000 ] - [ -0.0025641000000000, 0.0009092100000000, -0.0017383000000000 ] - [ 0.0005508900000000, -0.0003836400000000, -0.0001468000000000 ] - [ -0.0004571300000000, -0.0001236300000000, -0.0001050600000000 ] - [ -0.0018079900000000, 0.0045194300000000, 0.0097281900000000 ] - [ 0.0010577000000000, -0.0027407800000000, 0.0021953100000000 ] - [ -0.0000824400000000, -0.0005131500000000, 0.0011702000000000 ] - [ 0.0008735900000000, 0.0024020700000000, 0.0030728900000000 ] - [ 0.0016013300000000, 0.0004192100000000, -0.0019707500000000 ] - [ -0.0004456100000000, 0.0002101300000000, -0.0007408500000000 ] - [ 0.0000011800000000, 0.0000251100000000, -0.0005804700000000 ] - [ -0.0004853500000000, -0.0014420300000000, -0.0015351800000000 ] - [ 0.0852497100000000, -0.0383136300000000, -0.0368791700000000 ] - [ -0.0173146200000000, -0.0060417000000000, 0.0071785900000000 ] - [ -0.0002322600000000, -0.0000807000000000, 0.0014508700000000 ] - [ 0.0003659900000000, 0.0001351400000000, 0.0020490600000000 ] - [ 0.0000047900000000, -0.0029658000000000, -0.0024405000000000 ] - [ -0.0011200000000000, 0.0018288600000000, 0.0002456400000000 ] - [ 0.0005340400000000, -0.0004346700000000, 0.0009114800000000 ] - [ -0.0005130000000000, -0.0001630700000000, 0.0004455000000000 ] - [ 0.0011984800000000, -0.0032744900000000, -0.0014376500000000 ] - [ 0.0325920100000000, -0.0088645400000000, -0.0387989800000000 ] - [ -0.0013603700000000, 0.0004944200000000, -0.0017924600000000 ] - [ 0.0007213200000000, 0.0005251900000000, -0.0009454200000000 ] - [ -0.0010950300000000, 0.0003870700000000, 0.0005079600000000 ] - [ 0.0022046500000000, -0.0005926500000000, 0.0001859100000000 ] - [ 0.0001397400000000, 0.0004609400000000, -0.0002199000000000 ] - [ 0.0000745700000000, 0.0000143400000000, -0.0005964600000000 ] - [ 0.0464398800000000, -0.0389635200000000, -0.0054361600000000 ] - [ 0.0424116100000000, 0.0306508000000000, -0.0109285100000000 ] - [ -0.0005138000000000, 0.0002383300000000, -0.0009008300000000 ] - [ 0.0002204100000000, -0.0000798200000000, -0.0007203000000000 ] - [ -0.0022911300000000, 0.0025731600000000, 0.0011594200000000 ] - [ 0.0019197700000000, 0.0005009800000000, 0.0006258300000000 ] - [ 0.0001257200000000, 0.0001316000000000, -0.0007685200000000 ] - [ 0.0001812000000000, 0.0003214800000000, -0.0007860500000000 ] - [ 0.0002013400000000, -0.0038357000000000, -0.0026496400000000 ] - [ 0.0015279000000000, 0.0038082300000000, -0.0045699200000000 ] - [ -0.0001832100000000, 0.0007531400000000, -0.0011264100000000 ] - [ 0.0000834500000000, -0.0005079500000000, -0.0008918400000000 ] - [ -0.0003153800000000, 0.0006794100000000, 0.0008016400000000 ] - [ 0.0007991400000000, -0.0007999600000000, 0.0006632200000000 ] - [ -0.0000452200000000, 0.0005923700000000, 0.0008941200000000 ] - [ -0.0000804400000000, 0.0002587400000000, 0.0008224600000000 ] - [ 0.0202667600000000, -0.0082125300000000, -0.0428488500000000 ] - [ 0.0020502600000000, 0.0028848100000000, -0.0032738500000000 ] - [ 0.0004035300000000, -0.0000866800000000, -0.0014877900000000 ] - [ -0.0006524500000000, -0.0003000300000000, -0.0020948000000000 ] - [ -0.0004956600000000, 0.0021020100000000, 0.0036180800000000 ] - [ 0.0006396300000000, -0.0006482600000000, 0.0009011200000000 ] - [ -0.0002917200000000, 0.0000381800000000, 0.0000600200000000 ] - [ 0.0005202900000000, -0.0000259900000000, 0.0005504800000000 ] - [ -0.4001665700000000, 0.0265111600000000, 0.2055369900000000 ] - [ 0.0135636100000000, 0.0000028600000000, 0.0041895600000000 ] - [ 0.0007217900000000, 0.0000252000000000, -0.0008623700000000 ] - [ -0.0011482900000000, 0.0001257800000000, -0.0013286000000000 ] - [ 0.0046788400000000, 0.0028745800000000, 0.0003762400000000 ] - [ -0.0015491000000000, 0.0006093500000000, 0.0000325600000000 ] - [ -0.0000808000000000, 0.0001155600000000, -0.0006500100000000 ] - [ 0.0004297300000000, -0.0000903700000000, -0.0004526700000000 ] - [ -0.0102019400000000, -0.0051772500000000, -0.0010924000000000 ] - [ 0.0084038800000000, 0.0014872800000000, -0.0004888500000000 ] - [ 0.0004311500000000, 0.0004357100000000, -0.0011241900000000 ] - [ -0.0004549100000000, 0.0006981000000000, -0.0009090200000000 ] - [ 0.0003796300000000, 0.0013003100000000, 0.0009547900000000 ] - [ 0.0011622700000000, -0.0036956100000000, 0.0022467800000000 ] - [ -0.0005905200000000, 0.0006426600000000, -0.0004691600000000 ] - [ 0.0006678300000000, -0.0002756300000000, -0.0003488900000000 ] - [ 0.0008970800000000, 0.0000174000000000, 0.0030526400000000 ] - [ 0.0002930000000000, 0.0000095700000000, 0.0007251600000000 ] - [ 0.0004814500000000, -0.0003715000000000, 0.0001065000000000 ] - [ -0.0008777300000000, -0.0002898800000000, 0.0004916800000000 ] - [ 0.0033756300000000, -0.0038049800000000, -0.0034627800000000 ] - [ -0.0005603900000000, -0.0015584200000000, -0.0005524900000000 ] - [ -0.0010126600000000, 0.0021657800000000, -0.0017164500000000 ] - [ 0.0013844500000000, 0.0024146900000000, -0.0057167400000000 ] - [ 0.0031616600000000, -0.0042780600000000, -0.0055893500000000 ] - [ -0.0098608000000000, -0.0015607600000000, -0.0100347800000000 ] - [ -0.0009776600000000, -0.0001119100000000, 0.0005808700000000 ] - [ 0.0006670200000000, -0.0002953900000000, 0.0005224800000000 ] - [ -0.0019399500000000, -0.0005650800000000, -0.0014109600000000 ] - [ 0.0084639900000000, -0.0049666600000000, 0.0000712500000000 ] - [ 0.0007989600000000, 0.0001391900000000, 0.0024890800000000 ] - [ -0.0007729200000000, 0.0007383200000000, 0.0020843000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0109527700000000, -0.0120333700000000, -0.0020209000000000 ] - [ -0.2057953300000000, -0.0433709900000000, 0.0862881100000000 ] - [ -0.0012446700000000, 0.0002983800000000, -0.0014304200000000 ] - [ 0.0009007500000000, 0.0003136800000000, -0.0012897500000000 ] - [ -0.0033906100000000, 0.0007922300000000, 0.0007148400000000 ] - [ 0.0051140600000000, 0.0001800600000000, -0.0009494300000000 ] - [ 0.0003866000000000, 0.0004592400000000, -0.0011014500000000 ] - [ -0.0001578800000000, 0.0002087600000000, -0.0007017100000000 ] - [ -0.0003783100000000, -0.0034253900000000, -0.0011116200000000 ] - [ 0.0156631400000000, 0.0017732900000000, -0.0087366300000000 ] - [ -0.0010507200000000, 0.0027290300000000, -0.0026354900000000 ] - [ 0.0005278500000000, 0.0008612000000000, -0.0020643500000000 ] - [ -0.0003892500000000, -0.0002337400000000, 0.0008793600000000 ] - [ 0.0026255000000000, -0.0008212000000000, 0.0015715900000000 ] - [ -0.0006438500000000, 0.0002883300000000, -0.0000405000000000 ] - [ 0.0003703600000000, 0.0002177300000000, 0.0002773000000000 ] - [ 0.0017066100000000, -0.0048121500000000, -0.0098679200000000 ] - [ -0.0011962800000000, 0.0030370500000000, -0.0022128300000000 ] - [ 0.0002130200000000, 0.0002396800000000, -0.0011862500000000 ] - [ -0.0007596700000000, -0.0021471200000000, -0.0031117000000000 ] - [ -0.0014894800000000, -0.0001481300000000, 0.0019927200000000 ] - [ 0.0005685800000000, -0.0004809800000000, 0.0007351800000000 ] - [ -0.0001228900000000, 0.0002512900000000, 0.0005693700000000 ] - [ 0.0003553000000000, 0.0011597200000000, 0.0015339600000000 ] - [ -0.0828024500000000, 0.0355085900000000, 0.0343546700000000 ] - [ 0.0174916400000000, 0.0057474500000000, -0.0075487400000000 ] - [ 0.0001481200000000, 0.0003753900000000, -0.0017942700000000 ] - [ -0.0004568500000000, -0.0004316100000000, -0.0017459200000000 ] - [ -0.0000543100000000, 0.0026704100000000, 0.0021331700000000 ] - [ 0.0010166500000000, -0.0015194200000000, 0.0001115500000000 ] - [ -0.0004509400000000, 0.0001438100000000, -0.0006006700000000 ] - [ 0.0006009100000000, 0.0004582900000000, -0.0007842100000000 ] - [ -0.0010174600000000, 0.0029056500000000, 0.0018970400000000 ] - [ -0.0326430200000000, 0.0093219200000000, 0.0388997200000000 ] - [ 0.0011370000000000, -0.0008606000000000, 0.0013059500000000 ] - [ -0.0009641300000000, -0.0001675200000000, 0.0014620400000000 ] - [ 0.0008600600000000, -0.0000288200000000, -0.0010266000000000 ] - [ -0.0024325600000000, 0.0002322400000000, 0.0002971100000000 ] - [ 0.0000941300000000, -0.0001019500000000, 0.0007314700000000 ] - [ 0.0001564100000000, -0.0003794100000000, 0.0001033400000000 ] - [ -0.0454922000000000, 0.0384758100000000, 0.0055414800000000 ] - [ -0.0426945400000000, -0.0314294300000000, 0.0109300300000000 ] - [ 0.0001787000000000, -0.0000936000000000, 0.0007428700000000 ] - [ -0.0005638400000000, -0.0000663800000000, 0.0008995800000000 ] - [ 0.0019438400000000, -0.0027675600000000, -0.0013493400000000 ] - [ -0.0022507600000000, -0.0003533600000000, -0.0004734400000000 ] - [ 0.0002141300000000, -0.0002801000000000, 0.0009472900000000 ] - [ 0.0001563600000000, -0.0001780700000000, 0.0006283500000000 ] - [ -0.0004144600000000, 0.0030094300000000, 0.0025102900000000 ] - [ -0.0017364000000000, -0.0030019700000000, 0.0047874700000000 ] - [ 0.0003728300000000, -0.0015925700000000, 0.0013094600000000 ] - [ 0.0001120200000000, 0.0013535600000000, 0.0007338700000000 ] - [ 0.0005101100000000, 0.0001593800000000, -0.0006368300000000 ] - [ -0.0006009900000000, -0.0000405300000000, -0.0008309200000000 ] - [ -0.0001523400000000, 0.0002464100000000, -0.0010579000000000 ] - [ -0.0001078900000000, -0.0010930000000000, -0.0006560200000000 ] - [ -0.0203076500000000, 0.0079604800000000, 0.0425650500000000 ] - [ -0.0021063200000000, -0.0027185700000000, 0.0032142400000000 ] - [ -0.0003664500000000, -0.0001071100000000, 0.0014067100000000 ] - [ 0.0007027500000000, 0.0004949700000000, 0.0022224100000000 ] - [ 0.0005282200000000, -0.0019108500000000, -0.0037409800000000 ] - [ -0.0005909800000000, 0.0004489900000000, -0.0008058700000000 ] - [ 0.0002470600000000, 0.0001544700000000, 0.0000505800000000 ] - [ -0.0005643600000000, -0.0001647300000000, -0.0006449200000000 ] - [ 0.4099500500000000, -0.0195676200000000, -0.2110489800000000 ] - [ -0.0133517900000000, 0.0001351600000000, -0.0039465200000000 ] - [ -0.0009939400000000, -0.0001992700000000, 0.0011439400000000 ] - [ 0.0008936200000000, 0.0000448600000000, 0.0010730000000000 ] - [ -0.0049237600000000, -0.0026781400000000, -0.0001159000000000 ] - [ 0.0013042200000000, -0.0007932100000000, -0.0003130700000000 ] - [ 0.0003426000000000, 0.0000554700000000, 0.0003893500000000 ] - [ -0.0001655300000000, -0.0000823800000000, 0.0007314700000000 ] - [ 0.0100823500000000, 0.0046656600000000, 0.0013105600000000 ] - [ -0.0083672600000000, -0.0006554900000000, 0.0005210300000000 ] - [ -0.0005036300000000, -0.0012727500000000, 0.0011615200000000 ] - [ 0.0003910400000000, 0.0001323900000000, 0.0008939400000000 ] - [ -0.0004602600000000, -0.0004734700000000, -0.0009365400000000 ] - [ -0.0011936700000000, 0.0028527300000000, -0.0022958700000000 ] - [ 0.0006615900000000, 0.0001878400000000, 0.0004517200000000 ] - [ -0.0006036200000000, -0.0005591700000000, 0.0003819300000000 ] - [ -0.0009643400000000, -0.0002714100000000, -0.0028460100000000 ] - [ -0.0003875000000000, 0.0002481400000000, -0.0009399100000000 ] - [ -0.0003961400000000, 0.0001095900000000, -0.0003178200000000 ] - [ 0.0009739200000000, 0.0005555500000000, -0.0002806600000000 ] - [ -0.0033126800000000, 0.0041030500000000, 0.0032802600000000 ] - [ 0.0006340200000000, 0.0013394000000000, 0.0007933900000000 ] - [ 0.0009360600000000, -0.0019237800000000, 0.0019513700000000 ] - [ -0.0014742700000000, -0.0026939800000000, 0.0055247700000000 ] - [ -0.0032273400000000, 0.0045890300000000, 0.0056218100000000 ] - [ 0.0099099600000000, 0.0012721800000000, 0.0100628900000000 ] - [ 0.0009727600000000, 0.0004116100000000, -0.0005676600000000 ] - [ -0.0006771300000000, 0.0000001800000000, -0.0005551400000000 ] - [ 0.0019407200000000, 0.0002855100000000, 0.0014418900000000 ] - [ -0.0084416100000000, 0.0053482500000000, -0.0001415400000000 ] - [ -0.0007969500000000, -0.0004391000000000, -0.0025391200000000 ] - [ 0.0007828700000000, -0.0004434500000000, -0.0020806800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013390500000000, -0.0056853300000000, -0.0022511200000000 ] - [ 0.0332613100000000, 0.0652493500000000, -0.0110743100000000 ] - [ -0.0001953100000000, -0.0001964400000000, 0.0000635300000000 ] - [ 0.0000109000000000, -0.0000324700000000, -0.0001391300000000 ] - [ 0.0034008400000000, -0.0056379000000000, -0.0013408000000000 ] - [ -0.0011452300000000, -0.0000456600000000, 0.0008036900000000 ] - [ 0.0001479500000000, 0.0003075300000000, -0.0002790900000000 ] - [ 0.0001160500000000, 0.0000635600000000, -0.0001786500000000 ] - [ 0.0075730300000000, -0.0041403500000000, -0.0066514900000000 ] - [ 0.0040596300000000, 0.0013085800000000, 0.0009264600000000 ] - [ -0.0001902900000000, 0.0005486700000000, 0.0002567200000000 ] - [ 0.0000146200000000, -0.0005535700000000, -0.0000956700000000 ] - [ -0.0001693600000000, -0.0017642600000000, -0.0000775300000000 ] - [ 0.0033721700000000, 0.0023353500000000, 0.0032167100000000 ] - [ -0.0003827800000000, 0.0009394200000000, -0.0002629900000000 ] - [ -0.0002287800000000, -0.0005474700000000, -0.0002497100000000 ] - [ 0.0004624800000000, 0.0022316400000000, 0.0010833000000000 ] - [ 0.0003338800000000, 0.0015066800000000, 0.0019499700000000 ] - [ 0.0006098100000000, -0.0026534100000000, -0.0013679500000000 ] - [ -0.0000257800000000, -0.0003101600000000, -0.0005315400000000 ] - [ 0.0008925300000000, -0.0007747600000000, -0.0025148400000000 ] - [ 0.0004907300000000, -0.0014784700000000, 0.0004122300000000 ] - [ -0.0001797000000000, 0.0003452400000000, 0.0006164100000000 ] - [ 0.0001564200000000, 0.0021306200000000, 0.0005634800000000 ] - [ -0.0310355700000000, 0.0934442400000000, 0.0318529700000000 ] - [ -0.0037038300000000, -0.0008841100000000, 0.0086954100000000 ] - [ 0.0000574100000000, -0.0002939300000000, -0.0005116100000000 ] - [ -0.0000445000000000, -0.0002816200000000, -0.0000103900000000 ] - [ -0.0037403100000000, -0.0023838200000000, -0.0024713500000000 ] - [ 0.0015716400000000, -0.0050828700000000, -0.0016483000000000 ] - [ 0.0000037700000000, 0.0000423100000000, 0.0000451600000000 ] - [ 0.0001392300000000, 0.0005463800000000, -0.0001970800000000 ] - [ -0.0009358800000000, 0.0019451100000000, 0.0018281800000000 ] - [ -0.0172488500000000, -0.0091917500000000, 0.0137075000000000 ] - [ -0.0000383800000000, -0.0002641400000000, -0.0002900300000000 ] - [ -0.0001272000000000, 0.0002980300000000, 0.0002853100000000 ] - [ -0.0003440300000000, 0.0026351800000000, 0.0009574300000000 ] - [ -0.0006648400000000, -0.0010087400000000, -0.0000755100000000 ] - [ 0.0002406100000000, -0.0000650800000000, 0.0003945300000000 ] - [ 0.0001508000000000, -0.0001391000000000, -0.0000030000000000 ] - [ -0.0250165800000000, 0.0105138900000000, 0.0029258200000000 ] - [ 0.0316722100000000, 0.0070815400000000, -0.0085350700000000 ] - [ -0.0000875500000000, 0.0002295800000000, 0.0000896300000000 ] - [ -0.0002598100000000, 0.0000361800000000, 0.0000957100000000 ] - [ 0.0002966900000000, 0.0090789200000000, 0.0019155200000000 ] - [ -0.0003687200000000, 0.0013562000000000, 0.0003809400000000 ] - [ 0.0001291600000000, -0.0002333100000000, 0.0002643300000000 ] - [ 0.0001990300000000, -0.0001125100000000, -0.0000220800000000 ] - [ -0.0016286500000000, -0.0027452700000000, 0.0017577500000000 ] - [ -0.0009067100000000, -0.0012727000000000, 0.0008231400000000 ] - [ 0.0004462200000000, 0.0010003400000000, -0.0007878500000000 ] - [ 0.0001485300000000, 0.0009015100000000, 0.0000039300000000 ] - [ -0.0000369200000000, 0.0015308100000000, 0.0004962600000000 ] - [ -0.0007076200000000, 0.0002292500000000, -0.0013203800000000 ] - [ 0.0000642600000000, -0.0002011000000000, -0.0004501400000000 ] - [ 0.0003196100000000, -0.0011683800000000, 0.0009101800000000 ] - [ 0.0053004500000000, -0.0116171500000000, -0.0051252900000000 ] - [ -0.0003041400000000, 0.0005133300000000, -0.0028203200000000 ] - [ -0.0002177900000000, 0.0004558900000000, 0.0006161100000000 ] - [ 0.0000547700000000, 0.0001607300000000, 0.0002790800000000 ] - [ 0.0011457500000000, 0.0015426600000000, 0.0033475500000000 ] - [ -0.0006374100000000, 0.0024340400000000, -0.0003630700000000 ] - [ 0.0000597500000000, 0.0001248300000000, -0.0000889600000000 ] - [ -0.0001458000000000, -0.0005612000000000, -0.0003955300000000 ] - [ 0.0211432200000000, -0.1908541000000000, -0.0523860900000000 ] - [ 0.0002151500000000, 0.0035794200000000, -0.0014405800000000 ] - [ -0.0002413300000000, 0.0000156300000000, 0.0003058600000000 ] - [ -0.0000941800000000, 0.0001067800000000, -0.0000597800000000 ] - [ 0.0026513200000000, 0.0001507300000000, 0.0000460800000000 ] - [ -0.0008385500000000, 0.0030046100000000, -0.0004560600000000 ] - [ 0.0001022500000000, 0.0000541800000000, -0.0000028000000000 ] - [ 0.0001271200000000, -0.0001891400000000, 0.0001887800000000 ] - [ -0.0137998100000000, 0.0255646500000000, 0.0242277200000000 ] - [ -0.0001521300000000, -0.0024732500000000, -0.0029133900000000 ] - [ -0.0000535400000000, -0.0003158500000000, -0.0000931900000000 ] - [ -0.0000826100000000, 0.0005730400000000, 0.0000442400000000 ] - [ 0.0009173100000000, 0.0023031700000000, 0.0008081200000000 ] - [ -0.0064679700000000, 0.0060287100000000, -0.0030961900000000 ] - [ 0.0000687800000000, 0.0001348900000000, 0.0000914300000000 ] - [ -0.0000270900000000, -0.0005257200000000, 0.0002790700000000 ] - [ -0.0010593100000000, -0.0027442400000000, -0.0014967500000000 ] - [ 0.0002787000000000, 0.0008590000000000, -0.0005314700000000 ] - [ -0.0001481600000000, 0.0005384600000000, -0.0003808500000000 ] - [ -0.0001162600000000, -0.0004579900000000, 0.0009984500000000 ] - [ -0.0003221100000000, 0.0001260000000000, 0.0001107600000000 ] - [ -0.0004959300000000, 0.0049955900000000, 0.0030047200000000 ] - [ -0.0001625200000000, 0.0002473200000000, -0.0004288500000000 ] - [ -0.0001945400000000, -0.0008457900000000, -0.0000640000000000 ] - [ -0.0031424700000000, -0.0033078800000000, -0.0026137400000000 ] - [ -0.0021374100000000, 0.0047151700000000, 0.0003146300000000 ] - [ 0.0001536000000000, 0.0002627900000000, 0.0003029700000000 ] - [ 0.0000680700000000, -0.0004455400000000, -0.0003276800000000 ] - [ -0.0000750800000000, -0.0023387600000000, 0.0005035200000000 ] - [ -0.0039094600000000, -0.0005609500000000, 0.0065729400000000 ] - [ 0.0000481900000000, 0.0000624500000000, -0.0002036700000000 ] - [ 0.0002238500000000, -0.0000040000000000, -0.0007383600000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011313700000000, 0.0054835900000000, 0.0020680900000000 ] - [ -0.0321925400000000, -0.0639802800000000, 0.0106611500000000 ] - [ -0.0000262500000000, -0.0000154100000000, 0.0001146100000000 ] - [ -0.0002440600000000, 0.0002403700000000, -0.0000224500000000 ] - [ -0.0036041400000000, 0.0058327500000000, 0.0014876900000000 ] - [ 0.0009108100000000, -0.0001620800000000, -0.0009801700000000 ] - [ 0.0000806500000000, -0.0001006100000000, 0.0001163400000000 ] - [ 0.0001101500000000, -0.0002765600000000, 0.0003549100000000 ] - [ -0.0077178900000000, 0.0042314400000000, 0.0064707200000000 ] - [ -0.0042629800000000, -0.0014492100000000, -0.0006536800000000 ] - [ 0.0002771700000000, -0.0004499800000000, -0.0000628800000000 ] - [ 0.0000712800000000, 0.0004554300000000, -0.0000737500000000 ] - [ 0.0002508000000000, 0.0016680600000000, 0.0002419300000000 ] - [ -0.0032746400000000, -0.0022195500000000, -0.0033846300000000 ] - [ 0.0002964900000000, -0.0010332700000000, 0.0000899000000000 ] - [ 0.0001396100000000, 0.0006395700000000, 0.0004344800000000 ] - [ -0.0005959400000000, -0.0025384000000000, -0.0011166800000000 ] - [ -0.0004543000000000, -0.0012543000000000, -0.0019365700000000 ] - [ -0.0004923200000000, 0.0023839500000000, 0.0013935900000000 ] - [ 0.0001562200000000, 0.0006030200000000, 0.0005424200000000 ] - [ -0.0007636200000000, 0.0010540800000000, 0.0025212000000000 ] - [ -0.0003655700000000, 0.0012039400000000, -0.0004155300000000 ] - [ 0.0000568100000000, -0.0000836900000000, -0.0006247600000000 ] - [ -0.0002796200000000, -0.0024176600000000, -0.0005566800000000 ] - [ 0.0341225800000000, -0.0949354300000000, -0.0340575200000000 ] - [ 0.0037167100000000, 0.0005628400000000, -0.0090183100000000 ] - [ -0.0001458400000000, 0.0005897200000000, 0.0001995100000000 ] - [ -0.0000404400000000, -0.0000102400000000, 0.0003467500000000 ] - [ 0.0036340700000000, 0.0021005400000000, 0.0021181500000000 ] - [ -0.0016468700000000, 0.0053689000000000, 0.0019613500000000 ] - [ 0.0000838300000000, -0.0003403100000000, 0.0002851000000000 ] - [ -0.0000538100000000, -0.0002551400000000, -0.0001208800000000 ] - [ 0.0011827800000000, -0.0023091100000000, -0.0013222500000000 ] - [ 0.0176457900000000, 0.0094200700000000, -0.0142370300000000 ] - [ -0.0001971100000000, -0.0000967400000000, -0.0002205600000000 ] - [ -0.0001013200000000, 0.0000640400000000, 0.0002103000000000 ] - [ 0.0001115300000000, -0.0022645100000000, -0.0014374500000000 ] - [ 0.0004307700000000, 0.0006419800000000, 0.0005799300000000 ] - [ -0.0000109400000000, 0.0004264700000000, 0.0001021100000000 ] - [ 0.0000823300000000, -0.0002208800000000, -0.0005045800000000 ] - [ 0.0256801300000000, -0.0104059500000000, -0.0027533200000000 ] - [ -0.0316573000000000, -0.0071938800000000, 0.0083729100000000 ] - [ -0.0002531100000000, -0.0000853600000000, -0.0002619700000000 ] - [ -0.0000769900000000, -0.0001823200000000, 0.0000665600000000 ] - [ -0.0006103700000000, -0.0091183700000000, -0.0020596500000000 ] - [ 0.0000274200000000, -0.0012133400000000, -0.0002033200000000 ] - [ 0.0002090300000000, 0.0000896300000000, -0.0001015800000000 ] - [ 0.0001403400000000, 0.0002590500000000, -0.0001507500000000 ] - [ 0.0014490800000000, 0.0019226100000000, -0.0019427200000000 ] - [ 0.0007188700000000, 0.0021285900000000, -0.0006736100000000 ] - [ -0.0002481800000000, -0.0018460300000000, 0.0009398200000000 ] - [ 0.0000452500000000, -0.0000737400000000, -0.0001746200000000 ] - [ 0.0002303500000000, -0.0006960800000000, -0.0003237000000000 ] - [ 0.0009000600000000, -0.0010709300000000, 0.0011471900000000 ] - [ -0.0002600400000000, 0.0010442700000000, 0.0002792400000000 ] - [ -0.0005175000000000, 0.0003350900000000, -0.0007464700000000 ] - [ -0.0054435100000000, 0.0114924500000000, 0.0052880000000000 ] - [ 0.0002684600000000, -0.0003084100000000, 0.0027082300000000 ] - [ 0.0002663300000000, -0.0006503300000000, -0.0007330700000000 ] - [ -0.0000154100000000, 0.0000267300000000, -0.0001882400000000 ] - [ -0.0010966200000000, -0.0013538300000000, -0.0034279500000000 ] - [ 0.0006768000000000, -0.0026218200000000, 0.0004664300000000 ] - [ -0.0001039100000000, 0.0000699600000000, 0.0001896000000000 ] - [ 0.0001014800000000, 0.0003705300000000, 0.0002885900000000 ] - [ -0.0250008700000000, 0.1915646000000000, 0.0561271500000000 ] - [ 0.0000841300000000, -0.0034135600000000, 0.0017333700000000 ] - [ -0.0000169400000000, -0.0001887900000000, -0.0000433300000000 ] - [ -0.0001754200000000, 0.0000641200000000, -0.0002164600000000 ] - [ -0.0029022700000000, 0.0000205000000000, 0.0002323600000000 ] - [ 0.0005640800000000, -0.0031733600000000, 0.0001917100000000 ] - [ 0.0001624100000000, 0.0001176400000000, -0.0002716500000000 ] - [ 0.0001350600000000, 0.0000170600000000, 0.0000753300000000 ] - [ 0.0140606900000000, -0.0269023200000000, -0.0247606700000000 ] - [ 0.0002597500000000, 0.0033285900000000, 0.0029468700000000 ] - [ -0.0000123600000000, -0.0005170600000000, 0.0001126800000000 ] - [ 0.0000126100000000, 0.0002604900000000, -0.0000751000000000 ] - [ -0.0009789800000000, -0.0014704800000000, -0.0007720400000000 ] - [ 0.0063345100000000, -0.0068097800000000, 0.0030295600000000 ] - [ -0.0000023900000000, 0.0006995300000000, -0.0001222400000000 ] - [ 0.0000962300000000, -0.0003055100000000, -0.0002578900000000 ] - [ 0.0009804200000000, 0.0024767600000000, 0.0017231400000000 ] - [ -0.0003628400000000, -0.0005926800000000, 0.0003235400000000 ] - [ 0.0002362000000000, -0.0007991700000000, 0.0001640700000000 ] - [ 0.0002003100000000, 0.0007151500000000, -0.0007873700000000 ] - [ 0.0004355300000000, 0.0001067400000000, -0.0003530100000000 ] - [ 0.0005928900000000, -0.0052929000000000, -0.0028151300000000 ] - [ 0.0000724800000000, 0.0000237200000000, 0.0006359800000000 ] - [ 0.0001124800000000, 0.0005874000000000, -0.0001528700000000 ] - [ 0.0031782500000000, 0.0035779900000000, 0.0025667900000000 ] - [ 0.0021561500000000, -0.0050099500000000, -0.0003049700000000 ] - [ -0.0001648400000000, 0.0000349200000000, -0.0002723000000000 ] - [ -0.0000701100000000, 0.0001468700000000, 0.0003078800000000 ] - [ 0.0000597300000000, 0.0020449100000000, -0.0004920600000000 ] - [ 0.0040228300000000, 0.0012729300000000, -0.0070019200000000 ] - [ -0.0000369700000000, -0.0003603600000000, 0.0001953500000000 ] - [ -0.0002222400000000, 0.0003001300000000, 0.0007737900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0044133400000000, 0.0004560000000000, 0.0033691000000000 ] - [ -0.0859993700000000, -0.0169050400000000, 0.0851389000000000 ] - [ -0.0014253900000000, 0.0006993100000000, -0.0025578000000000 ] - [ 0.0010108800000000, 0.0005090200000000, -0.0020367800000000 ] - [ 0.0000144600000000, 0.0002799800000000, 0.0028567000000000 ] - [ 0.0000963100000000, 0.0006255800000000, 0.0031990100000000 ] - [ -0.0005465000000000, 0.0009029500000000, -0.0025796300000000 ] - [ 0.0006439100000000, 0.0003520600000000, -0.0017437600000000 ] - [ 0.0059537500000000, -0.0041638100000000, -0.0012616900000000 ] - [ 0.0135396900000000, 0.0041489300000000, -0.0097965600000000 ] - [ -0.0011253000000000, 0.0031294500000000, -0.0034976000000000 ] - [ 0.0005406300000000, 0.0004439800000000, -0.0024611500000000 ] - [ 0.0002925400000000, -0.0000698900000000, 0.0012112800000000 ] - [ -0.0028036900000000, 0.0018428000000000, 0.0010377400000000 ] - [ -0.0005968000000000, 0.0000548700000000, -0.0029315900000000 ] - [ 0.0002143300000000, -0.0004582900000000, -0.0013483300000000 ] - [ 0.0010631800000000, -0.0057848400000000, -0.0130507600000000 ] - [ -0.0002611900000000, 0.0037328100000000, -0.0010250600000000 ] - [ 0.0005031600000000, 0.0007612800000000, -0.0016391200000000 ] - [ -0.0011757000000000, -0.0025277500000000, -0.0038474900000000 ] - [ 0.0004211300000000, -0.0013781800000000, -0.0025485500000000 ] - [ 0.0001049600000000, 0.0004883000000000, 0.0003346200000000 ] - [ -0.0000351200000000, 0.0021110400000000, -0.0013917200000000 ] - [ -0.0010322400000000, -0.0020191800000000, -0.0024336900000000 ] - [ -0.0327708200000000, 0.0334719500000000, 0.0754799700000000 ] - [ 0.0042765500000000, 0.0053733800000000, -0.0007751800000000 ] - [ 0.0000595300000000, 0.0005379700000000, -0.0027664000000000 ] - [ -0.0003950800000000, -0.0003944900000000, -0.0026845200000000 ] - [ -0.0008328500000000, -0.0016797800000000, 0.0043218900000000 ] - [ -0.0010370300000000, 0.0018370300000000, 0.0041612100000000 ] - [ -0.0002287600000000, 0.0002705600000000, -0.0023282700000000 ] - [ 0.0001450200000000, 0.0000483900000000, -0.0025862700000000 ] - [ -0.0033303900000000, -0.0005797000000000, -0.0029526500000000 ] - [ -0.0451784000000000, 0.0077902500000000, 0.0331010000000000 ] - [ 0.0013884200000000, -0.0012124900000000, 0.0021970200000000 ] - [ -0.0010401200000000, -0.0002610200000000, 0.0019954300000000 ] - [ -0.0004704700000000, -0.0006980500000000, -0.0019130300000000 ] - [ 0.0006503000000000, -0.0008621100000000, -0.0022521500000000 ] - [ 0.0009684700000000, -0.0003142200000000, 0.0023365500000000 ] - [ -0.0003359000000000, -0.0004419600000000, 0.0011202900000000 ] - [ 0.0007362200000000, -0.0002890000000000, -0.0116288400000000 ] - [ -0.0079068100000000, -0.0074417300000000, -0.0120027900000000 ] - [ 0.0002431400000000, -0.0003098900000000, 0.0014968100000000 ] - [ -0.0006591200000000, -0.0001929900000000, 0.0014878200000000 ] - [ -0.0001513200000000, -0.0004916400000000, -0.0032175800000000 ] - [ 0.0002019300000000, -0.0002885700000000, -0.0021682200000000 ] - [ 0.0005020000000000, -0.0004293700000000, 0.0018292000000000 ] - [ -0.0001907100000000, -0.0001277900000000, 0.0014123700000000 ] - [ -0.0007236800000000, 0.0040011600000000, 0.0025518800000000 ] - [ -0.0013090300000000, -0.0029918000000000, 0.0040114500000000 ] - [ -0.0000667900000000, -0.0018428700000000, 0.0018413000000000 ] - [ 0.0003069800000000, 0.0017682100000000, 0.0009804600000000 ] - [ -0.0000579600000000, 0.0016061200000000, 0.0005223200000000 ] - [ 0.0004518000000000, -0.0012481500000000, -0.0000143600000000 ] - [ 0.0002459500000000, -0.0003956200000000, 0.0019934300000000 ] - [ 0.0005053100000000, 0.0006131900000000, 0.0006950000000000 ] - [ -0.0372493500000000, 0.0111896100000000, 0.0447580500000000 ] - [ -0.0006012600000000, -0.0014373300000000, -0.0002563700000000 ] - [ -0.0005069600000000, -0.0001888700000000, 0.0021315100000000 ] - [ 0.0008325900000000, 0.0005255900000000, 0.0029344400000000 ] - [ 0.0018760800000000, 0.0036541000000000, 0.0015840700000000 ] - [ 0.0002953800000000, -0.0007493600000000, -0.0011466500000000 ] - [ -0.0003552300000000, -0.0002956200000000, 0.0018133500000000 ] - [ 0.0003765500000000, 0.0001658800000000, 0.0022523800000000 ] - [ 0.2086131600000000, -0.0531368400000000, -0.2211163200000000 ] - [ -0.0039208800000000, -0.0014896900000000, -0.0022853300000000 ] - [ -0.0011333900000000, -0.0002605700000000, 0.0017583300000000 ] - [ 0.0010673500000000, 0.0000076500000000, 0.0018222400000000 ] - [ 0.0001055100000000, -0.0000101900000000, -0.0029530000000000 ] - [ -0.0003039700000000, -0.0004102600000000, -0.0022600800000000 ] - [ -0.0003877400000000, -0.0000488700000000, 0.0013413900000000 ] - [ 0.0007238100000000, -0.0001428100000000, 0.0018834200000000 ] - [ -0.0064251500000000, 0.0207434000000000, 0.0083014300000000 ] - [ -0.0050768200000000, -0.0025571700000000, -0.0006383700000000 ] - [ -0.0004974400000000, -0.0015589500000000, 0.0017889300000000 ] - [ 0.0002259500000000, 0.0001131700000000, 0.0013373900000000 ] - [ 0.0000703300000000, 0.0006829300000000, -0.0012775600000000 ] - [ 0.0032625300000000, -0.0046222100000000, -0.0018883500000000 ] - [ 0.0001287800000000, -0.0002005800000000, 0.0016268000000000 ] - [ -0.0002377200000000, -0.0005092400000000, 0.0011717100000000 ] - [ 0.0040998300000000, 0.0001515200000000, 0.0027694700000000 ] - [ -0.0001718900000000, -0.0004784600000000, -0.0002880200000000 ] - [ -0.0001395200000000, -0.0001643900000000, 0.0002245900000000 ] - [ 0.0004113300000000, -0.0000577600000000, 0.0015656200000000 ] - [ -0.0030325200000000, 0.0043745300000000, 0.0040166600000000 ] - [ -0.0004461600000000, 0.0023752500000000, 0.0013445300000000 ] - [ 0.0003794200000000, -0.0016435300000000, 0.0016219600000000 ] - [ -0.0011503800000000, -0.0032784200000000, 0.0064203400000000 ] - [ -0.0040300000000000, 0.0000144300000000, 0.0044066100000000 ] - [ -0.0055957500000000, 0.0002131500000000, 0.0012012400000000 ] - [ 0.0006323400000000, 0.0007215000000000, -0.0018259500000000 ] - [ -0.0002250300000000, -0.0000733800000000, -0.0019221200000000 ] - [ 0.0004056400000000, 0.0000596400000000, 0.0016328300000000 ] - [ -0.0002102500000000, 0.0069379800000000, 0.0050769600000000 ] - [ -0.0002346500000000, -0.0001916400000000, -0.0032778900000000 ] - [ 0.0006181200000000, -0.0004805600000000, -0.0028914100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0042108800000000, -0.0006846800000000, -0.0035706100000000 ] - [ 0.0829911000000000, 0.0165076400000000, -0.0844199600000000 ] - [ 0.0012005300000000, -0.0009126000000000, 0.0027327700000000 ] - [ -0.0012407800000000, -0.0003003200000000, 0.0018708700000000 ] - [ -0.0002513000000000, -0.0000551500000000, -0.0026777300000000 ] - [ -0.0003182000000000, -0.0008396400000000, -0.0033770500000000 ] - [ 0.0007743000000000, -0.0006926700000000, 0.0024127300000000 ] - [ -0.0004157200000000, -0.0005599500000000, 0.0019131100000000 ] - [ -0.0060340000000000, 0.0042521600000000, 0.0010646500000000 ] - [ -0.0136357700000000, -0.0042175100000000, 0.0099987000000000 ] - [ 0.0012203100000000, -0.0030563400000000, 0.0036836700000000 ] - [ -0.0004531100000000, -0.0005420500000000, 0.0022870400000000 ] - [ -0.0002014000000000, -0.0000229700000000, -0.0010201800000000 ] - [ 0.0028852300000000, -0.0017720400000000, -0.0012441700000000 ] - [ 0.0005101000000000, -0.0001525900000000, 0.0027509500000000 ] - [ -0.0003026100000000, 0.0005573300000000, 0.0015239100000000 ] - [ -0.0011694200000000, 0.0055324300000000, 0.0130734300000000 ] - [ 0.0001477400000000, -0.0034443300000000, 0.0010554700000000 ] - [ -0.0003774000000000, -0.0010393700000000, 0.0016394700000000 ] - [ 0.0012968600000000, 0.0027958200000000, 0.0038383000000000 ] - [ -0.0002973600000000, 0.0016454800000000, 0.0025586500000000 ] - [ 0.0000141200000000, -0.0007627600000000, -0.0003570100000000 ] - [ -0.0000925600000000, -0.0018270300000000, 0.0013880400000000 ] - [ 0.0009092700000000, 0.0017555500000000, 0.0024444700000000 ] - [ 0.0352521900000000, -0.0353412000000000, -0.0762016900000000 ] - [ -0.0042682200000000, -0.0056636600000000, 0.0005325000000000 ] - [ -0.0001458600000000, -0.0002462000000000, 0.0024449000000000 ] - [ 0.0003091200000000, 0.0000979400000000, 0.0030114300000000 ] - [ 0.0007581900000000, 0.0013883700000000, -0.0046197000000000 ] - [ 0.0009388700000000, -0.0015323300000000, -0.0038340700000000 ] - [ 0.0003165400000000, -0.0005628800000000, 0.0026548200000000 ] - [ -0.0000592000000000, 0.0002478400000000, 0.0022632900000000 ] - [ 0.0035784900000000, 0.0002215700000000, 0.0034785000000000 ] - [ 0.0447141800000000, -0.0072605400000000, -0.0332763400000000 ] - [ -0.0016259700000000, 0.0008559100000000, -0.0027044800000000 ] - [ 0.0008083000000000, 0.0006236800000000, -0.0014960200000000 ] - [ 0.0002331900000000, 0.0010552800000000, 0.0014005800000000 ] - [ -0.0008813300000000, 0.0005030000000000, 0.0027635700000000 ] - [ -0.0007362500000000, 0.0006769600000000, -0.0018356400000000 ] - [ 0.0005680600000000, 0.0000785400000000, -0.0016211200000000 ] - [ -0.0005717600000000, 0.0005616000000000, 0.0118650700000000 ] - [ 0.0084946900000000, 0.0074832700000000, 0.0116389100000000 ] - [ -0.0005813100000000, 0.0004578300000000, -0.0016671900000000 ] - [ 0.0003206500000000, 0.0000483400000000, -0.0013197000000000 ] - [ -0.0001930600000000, 0.0003059000000000, 0.0030397600000000 ] - [ -0.0005403100000000, 0.0004379300000000, 0.0023381800000000 ] - [ -0.0001633600000000, 0.0002826900000000, -0.0016633400000000 ] - [ 0.0005308500000000, 0.0002723900000000, -0.0015819700000000 ] - [ 0.0005221100000000, -0.0048780500000000, -0.0027205600000000 ] - [ 0.0011090600000000, 0.0038167800000000, -0.0038409300000000 ] - [ 0.0002587300000000, 0.0010121900000000, -0.0016734700000000 ] - [ -0.0001121100000000, -0.0009253600000000, -0.0011521500000000 ] - [ 0.0002520800000000, -0.0007613900000000, -0.0003581500000000 ] - [ -0.0002524400000000, 0.0004145600000000, -0.0001432600000000 ] - [ -0.0004346100000000, 0.0012312200000000, -0.0021540000000000 ] - [ -0.0007006500000000, -0.0014561700000000, -0.0005230200000000 ] - [ 0.0380781800000000, -0.0115056700000000, -0.0454352400000000 ] - [ 0.0005597000000000, 0.0016350700000000, 0.0001110500000000 ] - [ 0.0005507200000000, -0.0000052900000000, -0.0022336700000000 ] - [ -0.0007883300000000, -0.0003333100000000, -0.0028311600000000 ] - [ -0.0018114400000000, -0.0034294900000000, -0.0016772900000000 ] - [ -0.0002451700000000, 0.0005537500000000, 0.0012629000000000 ] - [ 0.0003114100000000, 0.0004863400000000, -0.0017126600000000 ] - [ -0.0004197700000000, -0.0003593900000000, -0.0023608400000000 ] - [ -0.2078219400000000, 0.0553550500000000, 0.2220795500000000 ] - [ 0.0042138300000000, 0.0016835500000000, 0.0025572300000000 ] - [ 0.0008725900000000, 0.0000880100000000, -0.0014910000000000 ] - [ -0.0013335900000000, 0.0001642000000000, -0.0020941300000000 ] - [ -0.0003866400000000, 0.0001754900000000, 0.0032248300000000 ] - [ 0.0000407600000000, 0.0002374400000000, 0.0019916800000000 ] - [ 0.0006509200000000, 0.0002199300000000, -0.0016123500000000 ] - [ -0.0004596800000000, -0.0000299800000000, -0.0016158400000000 ] - [ 0.0065309300000000, -0.0217717500000000, -0.0083010400000000 ] - [ 0.0051548300000000, 0.0033674500000000, 0.0006384900000000 ] - [ 0.0004315600000000, 0.0007320700000000, -0.0017665500000000 ] - [ -0.0002937900000000, 0.0007225300000000, -0.0013656600000000 ] - [ -0.0001376500000000, 0.0001505800000000, 0.0012934600000000 ] - [ -0.0033152900000000, 0.0037765700000000, 0.0018967000000000 ] - [ -0.0000617800000000, 0.0010335500000000, -0.0016532800000000 ] - [ 0.0003079100000000, -0.0003260600000000, -0.0011457000000000 ] - [ -0.0042343800000000, -0.0004034000000000, -0.0025849700000000 ] - [ 0.0000885000000000, 0.0007323800000000, 0.0000680400000000 ] - [ 0.0002291700000000, -0.0001015600000000, -0.0004319800000000 ] - [ -0.0003210100000000, 0.0003226700000000, -0.0013564900000000 ] - [ 0.0031086400000000, -0.0041054600000000, -0.0042207100000000 ] - [ 0.0005324600000000, -0.0026411300000000, -0.0011295900000000 ] - [ -0.0004686300000000, 0.0019068300000000, -0.0014158500000000 ] - [ 0.0010648000000000, 0.0030404900000000, -0.0066745400000000 ] - [ 0.0040518800000000, 0.0002676400000000, -0.0044661100000000 ] - [ 0.0055815900000000, -0.0005138900000000, -0.0011401700000000 ] - [ -0.0006452000000000, -0.0004284000000000, 0.0018495500000000 ] - [ 0.0002214600000000, -0.0002242000000000, 0.0019019400000000 ] - [ -0.0004160200000000, -0.0003618400000000, -0.0016001400000000 ] - [ 0.0003030200000000, -0.0063989300000000, -0.0053510100000000 ] - [ 0.0002443400000000, -0.0001052300000000, 0.0032565700000000 ] - [ -0.0006167700000000, 0.0007829600000000, 0.0029217500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0105604800000000, -0.0020950200000000, -0.0115394200000000 ] - [ 0.0002162900000000, 0.0051567300000000, 0.0045542600000000 ] - [ 0.0004408800000000, -0.0001997900000000, 0.0006121000000000 ] - [ -0.0006603400000000, 0.0000935300000000, 0.0001918000000000 ] - [ 0.0049782600000000, -0.0015993300000000, 0.0024904400000000 ] - [ -0.0017647600000000, -0.0003623700000000, 0.0000593500000000 ] - [ -0.0004895000000000, -0.0002310100000000, 0.0001742100000000 ] - [ 0.0009022800000000, 0.0001608100000000, -0.0006018700000000 ] - [ 0.0965858900000000, -0.0218299400000000, -0.0268157600000000 ] - [ -0.0020647300000000, -0.0004687900000000, 0.0010996600000000 ] - [ 0.0010572600000000, -0.0017364400000000, 0.0016722900000000 ] - [ -0.0000870000000000, -0.0001664700000000, 0.0002758000000000 ] - [ 0.0017587300000000, 0.0003534700000000, 0.0003121300000000 ] - [ -0.0021903800000000, 0.0022450500000000, 0.0008359900000000 ] - [ 0.0001898400000000, -0.0003592500000000, -0.0000562700000000 ] - [ -0.0016284800000000, -0.0026290000000000, -0.0034187300000000 ] - [ -0.0007608600000000, -0.0054634900000000, 0.0034548400000000 ] - [ 0.0000645000000000, 0.0000596900000000, 0.0006184900000000 ] - [ -0.0003089500000000, 0.0005712900000000, 0.0002500500000000 ] - [ 0.0000842900000000, 0.0002489700000000, 0.0003928900000000 ] - [ 0.0001397200000000, 0.0001455800000000, 0.0001797700000000 ] - [ -0.0011952900000000, -0.0001456800000000, -0.0015404100000000 ] - [ 0.0000924500000000, 0.0000407600000000, -0.0003398000000000 ] - [ -0.0017105600000000, 0.0031489700000000, -0.0033881500000000 ] - [ 0.0869943900000000, 0.0434031200000000, 0.0137366300000000 ] - [ -0.0086559200000000, -0.0042711600000000, 0.0013177900000000 ] - [ -0.0001905500000000, 0.0002474300000000, 0.0008238200000000 ] - [ 0.0000328800000000, -0.0001711900000000, 0.0004441400000000 ] - [ 0.0013880800000000, 0.0000949500000000, -0.0001733400000000 ] - [ -0.0030393700000000, -0.0020076100000000, -0.0008414800000000 ] - [ 0.0004915500000000, -0.0000643600000000, 0.0004115200000000 ] - [ -0.0007146800000000, -0.0003085500000000, -0.0012219300000000 ] - [ 0.0438879400000000, -0.0188946000000000, -0.0001145300000000 ] - [ 0.0013555600000000, -0.0012402700000000, -0.0026775400000000 ] - [ -0.0009393200000000, 0.0001353300000000, -0.0009011200000000 ] - [ 0.0001341200000000, 0.0002537900000000, 0.0000037500000000 ] - [ -0.0020245100000000, -0.0000592400000000, -0.0015136000000000 ] - [ 0.0014665400000000, -0.0003522300000000, -0.0002965200000000 ] - [ 0.0001627800000000, 0.0003404300000000, 0.0001258000000000 ] - [ -0.0002958400000000, 0.0000227300000000, 0.0009349700000000 ] - [ 0.0216968400000000, 0.0178461500000000, 0.0243611500000000 ] - [ 0.0099408700000000, -0.0029039000000000, -0.0085922500000000 ] - [ -0.0003907900000000, 0.0000661100000000, -0.0004851800000000 ] - [ 0.0000362500000000, -0.0001155200000000, 0.0000391000000000 ] - [ -0.0022982500000000, 0.0003423600000000, 0.0002180000000000 ] - [ 0.0017900000000000, 0.0005475800000000, -0.0000362000000000 ] - [ 0.0003111700000000, 0.0001244000000000, -0.0005836700000000 ] - [ 0.0001257700000000, 0.0000939300000000, 0.0001935700000000 ] - [ 0.0103110100000000, 0.0017739600000000, -0.0238220600000000 ] - [ 0.0001410500000000, 0.0006076000000000, -0.0002519200000000 ] - [ -0.0002973900000000, 0.0007055600000000, -0.0002279100000000 ] - [ 0.0001888700000000, 0.0003786200000000, -0.0003012400000000 ] - [ -0.0001781600000000, 0.0003914700000000, -0.0000814900000000 ] - [ 0.0007368300000000, -0.0008031100000000, 0.0005895900000000 ] - [ -0.0002534000000000, 0.0006376500000000, 0.0002656500000000 ] - [ 0.0048279800000000, -0.0004019600000000, 0.0055834400000000 ] - [ 0.0020075700000000, 0.0254942800000000, -0.0038055600000000 ] - [ 0.0014102300000000, 0.0007365200000000, -0.0005045000000000 ] - [ 0.0000718300000000, -0.0007169200000000, -0.0006812900000000 ] - [ -0.0000687800000000, 0.0000843900000000, -0.0002440700000000 ] - [ -0.0004587500000000, 0.0000555700000000, -0.0001731900000000 ] - [ 0.0026208100000000, 0.0017125300000000, 0.0013006200000000 ] - [ -0.0001850700000000, 0.0000235500000000, 0.0001223100000000 ] - [ 0.0008884500000000, -0.0009723000000000, 0.0022801700000000 ] - [ -0.0099906800000000, -0.0140506300000000, -0.0066202900000000 ] - [ 0.0085112600000000, 0.0002963300000000, 0.0052561700000000 ] - [ 0.0003343300000000, -0.0000665100000000, -0.0003290500000000 ] - [ -0.0005537600000000, 0.0000380400000000, -0.0003941400000000 ] - [ 0.0002826000000000, 0.0010317100000000, 0.0002386000000000 ] - [ 0.0010528000000000, 0.0062977600000000, -0.0034081800000000 ] - [ -0.0004923400000000, 0.0000504600000000, -0.0000414600000000 ] - [ 0.0007646000000000, -0.0001467600000000, 0.0004058000000000 ] - [ -0.2998217700000000, -0.0386968700000000, 0.0324205500000000 ] - [ 0.0039406400000000, 0.0007711100000000, -0.0000675200000000 ] - [ 0.0003110000000000, 0.0000092300000000, -0.0005810800000000 ] - [ -0.0001020600000000, 0.0004909300000000, -0.0001644700000000 ] - [ -0.0006859300000000, 0.0000293900000000, 0.0004342200000000 ] - [ 0.0002792500000000, -0.0002827800000000, 0.0004285100000000 ] - [ -0.0002003400000000, 0.0004998700000000, -0.0001014400000000 ] - [ 0.0019352900000000, -0.0002414700000000, 0.0009965400000000 ] - [ 0.0016500100000000, -0.0034397100000000, 0.0007494800000000 ] - [ -0.0004313200000000, -0.0003558400000000, 0.0002794600000000 ] - [ 0.0012752200000000, 0.0000831500000000, 0.0005371100000000 ] - [ -0.0000548000000000, 0.0002629500000000, -0.0000332500000000 ] - [ 0.0004665900000000, -0.0001038800000000, -0.0004034300000000 ] - [ -0.0104178400000000, -0.0006200400000000, 0.0007255400000000 ] - [ -0.0001576700000000, 0.0003561800000000, -0.0001662100000000 ] - [ 0.0007924800000000, 0.0030801000000000, -0.0025586200000000 ] - [ 0.0447738400000000, 0.0082562000000000, 0.0004227400000000 ] - [ 0.0005289400000000, -0.0030673500000000, -0.0030402600000000 ] - [ -0.0010124100000000, 0.0002919500000000, -0.0002806300000000 ] - [ 0.0002048800000000, -0.0001641000000000, 0.0002391400000000 ] - [ -0.0016433000000000, 0.0006402000000000, -0.0005497900000000 ] - [ 0.0035054000000000, -0.0004244400000000, -0.0025409400000000 ] - [ 0.0001721600000000, -0.0000474700000000, 0.0002140000000000 ] - [ -0.0013347200000000, 0.0014469700000000, 0.0032378000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0109019400000000, 0.0018178000000000, 0.0113329600000000 ] - [ -0.0000893700000000, -0.0049939400000000, -0.0043676000000000 ] - [ -0.0006717000000000, -0.0000091000000000, -0.0004462200000000 ] - [ 0.0004362800000000, 0.0001166400000000, -0.0003607300000000 ] - [ -0.0052370000000000, 0.0017965000000000, -0.0023286400000000 ] - [ 0.0015495300000000, 0.0001606100000000, -0.0002315600000000 ] - [ 0.0007214800000000, 0.0004411900000000, -0.0003441600000000 ] - [ -0.0006796400000000, -0.0003730700000000, 0.0007781000000000 ] - [ -0.0938582600000000, 0.0192689000000000, 0.0236618800000000 ] - [ 0.0019688600000000, 0.0003682200000000, -0.0009222500000000 ] - [ -0.0009748300000000, 0.0018468900000000, -0.0015073100000000 ] - [ 0.0001760600000000, 0.0000733000000000, -0.0004558400000000 ] - [ -0.0016605100000000, -0.0004495300000000, -0.0001277400000000 ] - [ 0.0022862800000000, -0.0021642000000000, -0.0010288600000000 ] - [ -0.0002774200000000, 0.0002636100000000, -0.0001218000000000 ] - [ 0.0015486500000000, 0.0027385900000000, 0.0036253800000000 ] - [ 0.0006734100000000, 0.0051726300000000, -0.0035598800000000 ] - [ -0.0001901400000000, 0.0002122100000000, -0.0006166900000000 ] - [ 0.0004447800000000, -0.0008485800000000, -0.0002670300000000 ] - [ 0.0000393800000000, 0.0000260800000000, -0.0004026300000000 ] - [ -0.0000174200000000, 0.0001258300000000, -0.0001673000000000 ] - [ 0.0013215600000000, -0.0001165600000000, 0.0015488600000000 ] - [ -0.0002154000000000, 0.0002332000000000, 0.0003348800000000 ] - [ 0.0015972400000000, -0.0034574000000000, 0.0034209300000000 ] - [ -0.0867530700000000, -0.0416875200000000, -0.0128679800000000 ] - [ 0.0087629000000000, 0.0039889300000000, -0.0016545900000000 ] - [ 0.0001062700000000, 0.0000480900000000, -0.0011539800000000 ] - [ -0.0001201600000000, -0.0001221400000000, -0.0001198400000000 ] - [ -0.0014683100000000, -0.0003844000000000, -0.0001484300000000 ] - [ 0.0029497500000000, 0.0023215600000000, 0.0011532000000000 ] - [ -0.0004064800000000, -0.0002305800000000, -0.0000861400000000 ] - [ 0.0008062600000000, 0.0006024400000000, 0.0009059800000000 ] - [ -0.0427777000000000, 0.0180060400000000, 0.0006044100000000 ] - [ -0.0010989700000000, 0.0016128100000000, 0.0021708800000000 ] - [ 0.0007143000000000, -0.0004991900000000, 0.0004050100000000 ] - [ -0.0003685200000000, 0.0001080900000000, 0.0004989700000000 ] - [ 0.0017945300000000, 0.0004344600000000, 0.0010060300000000 ] - [ -0.0017102300000000, -0.0000104400000000, 0.0008018200000000 ] - [ 0.0000690300000000, 0.0000218800000000, 0.0003757400000000 ] - [ 0.0005342700000000, -0.0003858700000000, -0.0014477400000000 ] - [ -0.0211424500000000, -0.0174455600000000, -0.0237379800000000 ] - [ -0.0096900400000000, 0.0028288700000000, 0.0085365800000000 ] - [ 0.0000541900000000, 0.0000793000000000, 0.0003195300000000 ] - [ -0.0003756100000000, -0.0000302400000000, 0.0001290100000000 ] - [ 0.0019644900000000, -0.0004955600000000, -0.0003890700000000 ] - [ -0.0021313600000000, -0.0004077100000000, 0.0002099600000000 ] - [ 0.0000278500000000, -0.0002695800000000, 0.0007527200000000 ] - [ 0.0002140900000000, 0.0000535700000000, -0.0003651700000000 ] - [ -0.0105101800000000, -0.0025828100000000, 0.0234214200000000 ] - [ -0.0003336800000000, 0.0002343900000000, 0.0004207100000000 ] - [ 0.0004918000000000, -0.0015469900000000, 0.0004014500000000 ] - [ 0.0000056800000000, 0.0004581700000000, 0.0001341900000000 ] - [ 0.0003721600000000, 0.0004491700000000, 0.0002469200000000 ] - [ -0.0005440600000000, -0.0000385600000000, -0.0007609800000000 ] - [ 0.0000588200000000, 0.0002019100000000, -0.0004330500000000 ] - [ -0.0050649700000000, -0.0004319100000000, -0.0054701000000000 ] - [ -0.0022501700000000, -0.0255950700000000, 0.0039293800000000 ] - [ -0.0014542000000000, -0.0005476800000000, 0.0004084100000000 ] - [ -0.0000323700000000, 0.0005221400000000, 0.0005906100000000 ] - [ 0.0001137400000000, 0.0001069200000000, 0.0003492000000000 ] - [ 0.0005018900000000, 0.0001355900000000, 0.0000649700000000 ] - [ -0.0025801100000000, -0.0019290500000000, -0.0012007600000000 ] - [ 0.0001427200000000, 0.0001697900000000, -0.0000206600000000 ] - [ -0.0009382100000000, 0.0007889200000000, -0.0024006800000000 ] - [ 0.0102969000000000, 0.0138046000000000, 0.0063321600000000 ] - [ -0.0082597500000000, -0.0001143400000000, -0.0049774000000000 ] - [ -0.0005999100000000, -0.0001080400000000, 0.0006007600000000 ] - [ 0.0002938000000000, 0.0001334300000000, 0.0001263900000000 ] - [ -0.0005555600000000, -0.0008641900000000, 0.0000292600000000 ] - [ -0.0013029200000000, -0.0065049600000000, 0.0031696600000000 ] - [ 0.0007611100000000, 0.0001214000000000, -0.0002312000000000 ] - [ -0.0005051800000000, -0.0000236700000000, -0.0001391900000000 ] - [ 0.2994124100000000, 0.0402811200000000, -0.0302059300000000 ] - [ -0.0038777000000000, 0.0000739200000000, 0.0001044900000000 ] - [ -0.0003816600000000, -0.0008461300000000, 0.0006117000000000 ] - [ 0.0000362500000000, 0.0003422100000000, 0.0001387300000000 ] - [ 0.0006145500000000, 0.0008021900000000, -0.0004089000000000 ] - [ -0.0003367600000000, -0.0005579200000000, -0.0004501100000000 ] - [ 0.0002694900000000, 0.0003342000000000, 0.0000750400000000 ] - [ -0.0018775400000000, -0.0005903400000000, -0.0009801900000000 ] - [ -0.0017449800000000, 0.0032140700000000, -0.0005383900000000 ] - [ 0.0003428900000000, 0.0006150000000000, -0.0004953200000000 ] - [ -0.0011920000000000, -0.0003479300000000, -0.0007580900000000 ] - [ 0.0001454700000000, 0.0000007100000000, 0.0002428200000000 ] - [ -0.0003770300000000, 0.0003664100000000, 0.0001909500000000 ] - [ 0.0104691100000000, 0.0004619400000000, -0.0004027800000000 ] - [ 0.0000732100000000, -0.0000954100000000, 0.0003824500000000 ] - [ -0.0008832200000000, -0.0033573000000000, 0.0023811000000000 ] - [ -0.0481322600000000, -0.0089869900000000, -0.0005658900000000 ] - [ -0.0005076700000000, 0.0027751100000000, 0.0030782500000000 ] - [ 0.0010114700000000, 0.0000055300000000, 0.0003084500000000 ] - [ -0.0002100000000000, -0.0001321700000000, -0.0002614800000000 ] - [ 0.0016379800000000, -0.0009290100000000, 0.0005678500000000 ] - [ -0.0035292700000000, 0.0007485000000000, 0.0025110400000000 ] - [ -0.0001645900000000, -0.0002519100000000, -0.0002355900000000 ] - [ 0.0013456600000000, -0.0011520500000000, -0.0032273400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012042200000000, 0.0143346000000000, 0.0127884800000000 ] - [ 0.0125315800000000, 0.0022962000000000, -0.0071272600000000 ] - [ -0.0005939200000000, -0.0007059700000000, 0.0000217100000000 ] - [ 0.0005760800000000, 0.0001065500000000, -0.0007831200000000 ] - [ 0.0029949700000000, -0.0037217100000000, 0.0047309900000000 ] - [ -0.0015619700000000, -0.0024308800000000, -0.0002341500000000 ] - [ 0.0000368800000000, 0.0003143000000000, -0.0003909900000000 ] - [ 0.0002460700000000, 0.0006588600000000, -0.0008972600000000 ] - [ -0.0153887400000000, 0.0646253000000000, 0.0189394800000000 ] - [ 0.0018968900000000, -0.0002184800000000, -0.0022255600000000 ] - [ 0.0013418800000000, -0.0044893100000000, -0.0004294800000000 ] - [ 0.0002241100000000, 0.0001859100000000, -0.0007232200000000 ] - [ 0.0016571900000000, 0.0001506400000000, 0.0013853600000000 ] - [ 0.0000556800000000, -0.0028728500000000, 0.0006339900000000 ] - [ -0.0000068900000000, -0.0002452100000000, -0.0009357500000000 ] - [ -0.0003794300000000, 0.0011123900000000, -0.0004732500000000 ] - [ -0.0051175400000000, 0.0111475600000000, 0.0172493100000000 ] - [ -0.0002963000000000, 0.0011348200000000, -0.0004830400000000 ] - [ 0.0037226000000000, -0.0089972700000000, -0.0103674500000000 ] - [ -0.0002529800000000, -0.0007197500000000, -0.0009139100000000 ] - [ 0.0002544000000000, -0.0008048300000000, -0.0010250800000000 ] - [ -0.0004133600000000, -0.0022438900000000, -0.0017608500000000 ] - [ -0.0000131500000000, 0.0010374500000000, -0.0005679300000000 ] - [ 0.0012573000000000, 0.0031073500000000, 0.0022181600000000 ] - [ 0.0420456000000000, 0.1267198600000000, 0.0394773000000000 ] - [ 0.0021560100000000, 0.0028978600000000, -0.0010478300000000 ] - [ 0.0008497200000000, -0.0019348600000000, -0.0025884000000000 ] - [ -0.0000490900000000, -0.0004140700000000, -0.0005629100000000 ] - [ 0.0010264700000000, -0.0027818100000000, 0.0004080400000000 ] - [ -0.0024734800000000, -0.0045534700000000, -0.0004181100000000 ] - [ 0.0002721100000000, 0.0002676600000000, -0.0004900900000000 ] - [ 0.0000347900000000, 0.0009479700000000, -0.0001776000000000 ] - [ -0.0276778000000000, -0.0035631800000000, -0.0039681700000000 ] - [ -0.0037839500000000, 0.0012351300000000, 0.0036246200000000 ] - [ -0.0002571400000000, 0.0007117500000000, -0.0000383200000000 ] - [ -0.0004905800000000, -0.0000116300000000, 0.0008232000000000 ] - [ -0.0015688600000000, 0.0002509600000000, -0.0024268800000000 ] - [ 0.0006515400000000, 0.0010378800000000, 0.0001655400000000 ] - [ 0.0002530700000000, 0.0001610400000000, 0.0007281200000000 ] - [ 0.0001986400000000, -0.0007857600000000, 0.0005618600000000 ] - [ 0.0188620300000000, -0.0051990000000000, 0.0085746200000000 ] - [ -0.0061202800000000, -0.0039531800000000, 0.0017652300000000 ] - [ 0.0003046300000000, 0.0008147200000000, 0.0006218600000000 ] - [ -0.0004344300000000, 0.0000993100000000, 0.0004634100000000 ] - [ -0.0017638500000000, 0.0031942700000000, -0.0009695000000000 ] - [ 0.0017353500000000, 0.0022165400000000, -0.0000943200000000 ] - [ 0.0001193100000000, -0.0004186500000000, 0.0002681600000000 ] - [ 0.0003443600000000, -0.0004734200000000, 0.0002555000000000 ] - [ -0.0002665600000000, -0.0135956100000000, -0.0020583500000000 ] - [ -0.0001944800000000, -0.0003616000000000, 0.0011312400000000 ] - [ -0.0012667100000000, 0.0088138000000000, 0.0014337400000000 ] - [ 0.0001939800000000, 0.0008139400000000, 0.0001136600000000 ] - [ -0.0001720400000000, 0.0011558700000000, -0.0000990100000000 ] - [ -0.0000346000000000, 0.0016478700000000, -0.0003260600000000 ] - [ -0.0001281000000000, 0.0001251200000000, 0.0008407100000000 ] - [ 0.0004740500000000, -0.0032895400000000, 0.0005072600000000 ] - [ 0.0306420800000000, 0.0409788000000000, -0.0182799200000000 ] - [ -0.0002404000000000, -0.0009573900000000, 0.0003115000000000 ] - [ -0.0022611000000000, 0.0010092700000000, 0.0057215600000000 ] - [ 0.0001958900000000, 0.0003170300000000, 0.0007516800000000 ] - [ 0.0000044400000000, 0.0015087600000000, 0.0006510300000000 ] - [ 0.0014205500000000, 0.0020688400000000, 0.0006052100000000 ] - [ -0.0002081700000000, -0.0001965000000000, 0.0006214800000000 ] - [ -0.0001913900000000, -0.0006844500000000, -0.0007000300000000 ] - [ -0.0048240400000000, 0.0264249100000000, 0.0213612100000000 ] - [ -0.0009420800000000, -0.0028211100000000, -0.0028357200000000 ] - [ -0.0009851600000000, 0.0000163600000000, 0.0012803200000000 ] - [ 0.0001497500000000, 0.0002416400000000, 0.0001705800000000 ] - [ 0.0007587900000000, 0.0019738200000000, 0.0004022500000000 ] - [ 0.0031167300000000, 0.0063167300000000, -0.0043169200000000 ] - [ -0.0000975000000000, -0.0001961500000000, 0.0004855900000000 ] - [ 0.0002750000000000, -0.0001976200000000, 0.0002281500000000 ] - [ -0.0431222100000000, -0.3131557800000000, -0.1160921300000000 ] - [ -0.0003175000000000, 0.0000738400000000, 0.0008160000000000 ] - [ -0.0004604900000000, 0.0010727800000000, 0.0002053300000000 ] - [ 0.0000400600000000, 0.0003884200000000, 0.0003368900000000 ] - [ -0.0004198300000000, 0.0011702300000000, -0.0003027000000000 ] - [ -0.0001775200000000, 0.0029297200000000, -0.0000125300000000 ] - [ -0.0000489100000000, 0.0002050700000000, 0.0004578000000000 ] - [ 0.0002069000000000, -0.0011223400000000, 0.0003698300000000 ] - [ -0.0023468500000000, 0.0006978400000000, -0.0015166200000000 ] - [ -0.0003796900000000, -0.0006837900000000, -0.0001271400000000 ] - [ -0.0001298400000000, -0.0002325100000000, 0.0004812500000000 ] - [ 0.0000836400000000, 0.0002695300000000, 0.0005506400000000 ] - [ -0.0002906200000000, 0.0012590100000000, 0.0008260100000000 ] - [ -0.0162750300000000, 0.0449713100000000, 0.0352862800000000 ] - [ 0.0001245600000000, -0.0004550500000000, 0.0005804200000000 ] - [ 0.0007209900000000, 0.0012995300000000, -0.0050145100000000 ] - [ 0.0118296400000000, 0.0116121500000000, 0.0035470700000000 ] - [ -0.0017260100000000, -0.0013472400000000, -0.0029655800000000 ] - [ -0.0000474600000000, -0.0005999700000000, 0.0000384300000000 ] - [ -0.0000904200000000, -0.0000457200000000, -0.0006271800000000 ] - [ -0.0004785800000000, 0.0000148700000000, 0.0008656500000000 ] - [ 0.0016375200000000, -0.0102857000000000, 0.0023805300000000 ] - [ -0.0000685100000000, -0.0001908500000000, -0.0007766300000000 ] - [ 0.0005158700000000, 0.0018142000000000, -0.0008927700000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014580700000000, -0.0144708900000000, -0.0128859400000000 ] - [ -0.0121681900000000, -0.0020271900000000, 0.0072508300000000 ] - [ 0.0003686400000000, 0.0004949500000000, 0.0001504900000000 ] - [ -0.0008033800000000, 0.0001027200000000, 0.0006104500000000 ] - [ -0.0032098500000000, 0.0039207600000000, -0.0045808400000000 ] - [ 0.0013260900000000, 0.0022149600000000, 0.0000665700000000 ] - [ 0.0001892900000000, -0.0000970700000000, 0.0002151000000000 ] - [ -0.0000148300000000, -0.0008635900000000, 0.0010544700000000 ] - [ 0.0174180000000000, -0.0656027500000000, -0.0208916500000000 ] - [ -0.0019674900000000, 0.0001317300000000, 0.0023940900000000 ] - [ -0.0012556100000000, 0.0045838900000000, 0.0006275800000000 ] - [ -0.0001348600000000, -0.0002812900000000, 0.0005387100000000 ] - [ -0.0015679000000000, -0.0002477100000000, -0.0012062300000000 ] - [ 0.0000329000000000, 0.0029756400000000, -0.0007934700000000 ] - [ -0.0000830400000000, 0.0001542200000000, 0.0007483800000000 ] - [ 0.0002914300000000, -0.0010407600000000, 0.0006318600000000 ] - [ 0.0050097400000000, -0.0112073600000000, -0.0171236200000000 ] - [ 0.0001728700000000, -0.0008540700000000, 0.0004907100000000 ] - [ -0.0035971300000000, 0.0086573200000000, 0.0103214500000000 ] - [ 0.0003740200000000, 0.0009910000000000, 0.0008972500000000 ] - [ -0.0001289500000000, 0.0010729600000000, 0.0010230600000000 ] - [ 0.0005422000000000, 0.0019543300000000, 0.0017554300000000 ] - [ -0.0001098200000000, -0.0007602200000000, 0.0005560900000000 ] - [ -0.0013827300000000, -0.0033286000000000, -0.0022096400000000 ] - [ -0.0376146300000000, -0.1191364300000000, -0.0348835800000000 ] - [ -0.0020673000000000, -0.0031868100000000, 0.0007324600000000 ] - [ -0.0009364900000000, 0.0022279400000000, 0.0022663400000000 ] - [ -0.0000369000000000, 0.0001188300000000, 0.0008828500000000 ] - [ -0.0011202900000000, 0.0024772200000000, -0.0007379700000000 ] - [ 0.0023975700000000, 0.0048346400000000, 0.0007565300000000 ] - [ -0.0001859600000000, -0.0005593400000000, 0.0008047300000000 ] - [ 0.0000536200000000, -0.0006420600000000, -0.0001578600000000 ] - [ 0.0278848600000000, 0.0033353300000000, 0.0044273800000000 ] - [ 0.0039772600000000, -0.0008701800000000, -0.0040936200000000 ] - [ 0.0000217400000000, -0.0010733700000000, -0.0004695300000000 ] - [ 0.0002558900000000, 0.0003745300000000, -0.0003173100000000 ] - [ 0.0013333400000000, 0.0001212600000000, 0.0019335800000000 ] - [ -0.0008766500000000, -0.0014000300000000, 0.0003312900000000 ] - [ -0.0000181200000000, 0.0001975300000000, -0.0002197800000000 ] - [ 0.0000305700000000, 0.0004265300000000, -0.0010528400000000 ] - [ -0.0185057000000000, 0.0051501800000000, -0.0084180700000000 ] - [ 0.0064447100000000, 0.0037476500000000, -0.0019582100000000 ] - [ -0.0006427000000000, -0.0006671700000000, -0.0007894400000000 ] - [ 0.0000948300000000, -0.0002434700000000, -0.0002925000000000 ] - [ 0.0014240100000000, -0.0033245300000000, 0.0008054900000000 ] - [ -0.0020756100000000, -0.0020636000000000, 0.0002597200000000 ] - [ 0.0002202000000000, 0.0002695900000000, -0.0000925900000000 ] - [ -0.0000069200000000, 0.0006155600000000, -0.0004176700000000 ] - [ -0.0001622000000000, 0.0126960500000000, 0.0021372000000000 ] - [ -0.0000027300000000, 0.0011951300000000, -0.0009570400000000 ] - [ 0.0014625600000000, -0.0096545900000000, -0.0012886600000000 ] - [ 0.0000012400000000, 0.0000269000000000, -0.0002781100000000 ] - [ 0.0003659500000000, -0.0003118200000000, 0.0002698000000000 ] - [ 0.0002283700000000, -0.0024774900000000, 0.0001525400000000 ] - [ -0.0000650300000000, 0.0007124300000000, -0.0010022900000000 ] - [ -0.0006317500000000, 0.0024433400000000, -0.0003049500000000 ] - [ -0.0299642800000000, -0.0403167000000000, 0.0179930300000000 ] - [ 0.0001944100000000, 0.0011485100000000, -0.0004198200000000 ] - [ 0.0023179600000000, -0.0011890100000000, -0.0058414400000000 ] - [ -0.0001506600000000, -0.0001253000000000, -0.0006420100000000 ] - [ 0.0000425100000000, -0.0013097100000000, -0.0007453900000000 ] - [ -0.0013831900000000, -0.0022448700000000, -0.0005070200000000 ] - [ 0.0001628300000000, 0.0003898100000000, -0.0005125000000000 ] - [ 0.0001484400000000, 0.0004806900000000, 0.0006004500000000 ] - [ 0.0050189800000000, -0.0260421700000000, -0.0211584900000000 ] - [ 0.0012018100000000, 0.0029802900000000, 0.0030891300000000 ] - [ 0.0007241700000000, -0.0001854300000000, -0.0010105700000000 ] - [ -0.0004150500000000, -0.0000706700000000, -0.0004387900000000 ] - [ -0.0010139500000000, -0.0017995500000000, -0.0001303700000000 ] - [ -0.0034321200000000, -0.0065217600000000, 0.0040820100000000 ] - [ 0.0003575400000000, 0.0003687900000000, -0.0007484300000000 ] - [ -0.0000081600000000, 0.0000219700000000, 0.0000451800000000 ] - [ 0.0359532400000000, 0.3052275700000000, 0.1138558300000000 ] - [ 0.0003794200000000, 0.0007514400000000, -0.0007970700000000 ] - [ 0.0003956100000000, -0.0019028400000000, -0.0001835000000000 ] - [ -0.0001075400000000, 0.0004464500000000, -0.0003600400000000 ] - [ 0.0003544800000000, -0.0003298400000000, 0.0003288000000000 ] - [ 0.0000979800000000, -0.0037528300000000, -0.0000209800000000 ] - [ 0.0001168100000000, 0.0006253200000000, -0.0004789000000000 ] - [ -0.0001412700000000, 0.0002867900000000, -0.0003284100000000 ] - [ 0.0022476600000000, -0.0009763200000000, 0.0017116900000000 ] - [ 0.0002935700000000, 0.0009459100000000, -0.0000848900000000 ] - [ 0.0002156700000000, -0.0000152900000000, -0.0006955100000000 ] - [ 0.0000057000000000, -0.0000097200000000, -0.0003339500000000 ] - [ 0.0003761000000000, -0.0009926800000000, -0.0010325000000000 ] - [ 0.0166423800000000, -0.0459779300000000, -0.0357190800000000 ] - [ -0.0002101500000000, 0.0007158200000000, -0.0003638700000000 ] - [ -0.0008002000000000, -0.0015878100000000, 0.0047567600000000 ] - [ -0.0118720000000000, -0.0111653700000000, -0.0035427000000000 ] - [ 0.0017097100000000, 0.0010628700000000, 0.0029819000000000 ] - [ 0.0000347500000000, 0.0009004700000000, -0.0000144800000000 ] - [ 0.0000871200000000, -0.0002543800000000, 0.0005993300000000 ] - [ 0.0004714900000000, -0.0003126200000000, -0.0008398300000000 ] - [ -0.0016276900000000, 0.0105362000000000, -0.0023932300000000 ] - [ 0.0000778900000000, -0.0001037000000000, 0.0007464100000000 ] - [ -0.0005091500000000, -0.0015351200000000, 0.0008842100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0043102600000000, 0.0114784800000000, 0.0086487500000000 ] - [ 0.0071789600000000, -0.0016006100000000, -0.0051838000000000 ] - [ -0.0012128700000000, 0.0001959400000000, -0.0016802000000000 ] - [ 0.0010940300000000, 0.0003641900000000, -0.0019013900000000 ] - [ 0.0001737700000000, 0.0035755700000000, 0.0012096300000000 ] - [ -0.0010339500000000, 0.0001605800000000, 0.0022036400000000 ] - [ -0.0002187700000000, 0.0010778200000000, -0.0021178700000000 ] - [ 0.0004732600000000, 0.0005368400000000, -0.0018790100000000 ] - [ -0.0239211300000000, 0.0218305300000000, 0.0671006100000000 ] - [ 0.0011105000000000, -0.0009359000000000, -0.0028687000000000 ] - [ -0.0004916200000000, 0.0010534400000000, -0.0022853400000000 ] - [ 0.0004702400000000, 0.0003943700000000, -0.0022301100000000 ] - [ -0.0013421000000000, 0.0007483100000000, -0.0017916800000000 ] - [ -0.0001664600000000, 0.0007822400000000, 0.0029911600000000 ] - [ -0.0003154300000000, -0.0001152700000000, -0.0026762100000000 ] - [ -0.0000348400000000, -0.0014399900000000, -0.0006917400000000 ] - [ 0.0000348700000000, 0.0136246700000000, 0.0047299700000000 ] - [ -0.0006444700000000, 0.0006330000000000, -0.0024280800000000 ] - [ 0.0016264900000000, -0.0038386500000000, -0.0058006700000000 ] - [ -0.0004926300000000, -0.0002833200000000, -0.0021189400000000 ] - [ 0.0005452300000000, 0.0004042900000000, -0.0019753300000000 ] - [ 0.0004735600000000, -0.0009242700000000, 0.0019660000000000 ] - [ 0.0005805200000000, 0.0002077400000000, -0.0028064000000000 ] - [ -0.0002718900000000, 0.0031956100000000, 0.0007597700000000 ] - [ 0.0120464900000000, 0.0362366400000000, 0.0642328200000000 ] - [ 0.0017126300000000, 0.0019627200000000, -0.0026234300000000 ] - [ 0.0005254900000000, -0.0007370300000000, -0.0031382700000000 ] - [ -0.0002025000000000, -0.0001001500000000, -0.0018774100000000 ] - [ -0.0004984100000000, -0.0002944000000000, 0.0001190400000000 ] - [ 0.0010666100000000, 0.0003423700000000, 0.0043278500000000 ] - [ -0.0000788200000000, -0.0000622700000000, -0.0025593900000000 ] - [ 0.0004862200000000, 0.0012401600000000, -0.0017444300000000 ] - [ -0.0014868300000000, -0.0034570000000000, -0.0132694200000000 ] - [ -0.0022016700000000, 0.0014375500000000, 0.0030430900000000 ] - [ 0.0009262200000000, -0.0007171900000000, 0.0014089300000000 ] - [ -0.0009384200000000, -0.0002029200000000, 0.0018736800000000 ] - [ 0.0003528700000000, -0.0019284000000000, 0.0012790500000000 ] - [ 0.0005929400000000, -0.0005019200000000, -0.0019797600000000 ] - [ 0.0008464600000000, -0.0002993900000000, 0.0020819400000000 ] - [ 0.0000509900000000, -0.0003451800000000, 0.0010244200000000 ] - [ 0.0318360000000000, 0.0108168400000000, 0.0111363200000000 ] - [ -0.0072276800000000, 0.0004965500000000, 0.0028929000000000 ] - [ 0.0003092000000000, 0.0001609300000000, 0.0014097300000000 ] - [ -0.0006385500000000, -0.0001509100000000, 0.0010764600000000 ] - [ 0.0004524800000000, -0.0000289500000000, -0.0016014400000000 ] - [ -0.0002062100000000, -0.0003713600000000, -0.0012043500000000 ] - [ 0.0003654200000000, -0.0006079600000000, 0.0020180500000000 ] - [ -0.0000835100000000, -0.0004560300000000, 0.0010930500000000 ] - [ -0.0294045800000000, -0.0066562100000000, 0.0292827500000000 ] - [ 0.0000798700000000, 0.0000442800000000, 0.0019250100000000 ] - [ -0.0001255900000000, 0.0030465000000000, 0.0011466500000000 ] - [ 0.0002601100000000, 0.0006311000000000, 0.0011628200000000 ] - [ 0.0000633200000000, 0.0000055100000000, 0.0016200800000000 ] - [ -0.0002016800000000, -0.0000430800000000, -0.0014294800000000 ] - [ -0.0003535500000000, 0.0006936100000000, 0.0019431700000000 ] - [ 0.0026781700000000, -0.0014742800000000, 0.0009515900000000 ] - [ -0.0054019600000000, -0.0151122300000000, -0.0114350300000000 ] - [ 0.0001150100000000, -0.0004145200000000, 0.0019112900000000 ] - [ -0.0009779600000000, 0.0012177600000000, 0.0033764200000000 ] - [ 0.0004926200000000, 0.0001530000000000, 0.0019343100000000 ] - [ -0.0000101900000000, 0.0007620400000000, 0.0011446600000000 ] - [ -0.0001043800000000, 0.0005189500000000, -0.0027232200000000 ] - [ -0.0006090800000000, 0.0000351400000000, 0.0024334700000000 ] - [ -0.0002260900000000, -0.0008034300000000, 0.0003279200000000 ] - [ -0.0010741100000000, 0.0245679700000000, 0.0081792500000000 ] - [ 0.0006300500000000, -0.0028503200000000, -0.0005125900000000 ] - [ -0.0012741100000000, 0.0000158500000000, 0.0019125800000000 ] - [ 0.0007690400000000, 0.0000255400000000, 0.0012174100000000 ] - [ 0.0008145200000000, 0.0008761100000000, -0.0011532600000000 ] - [ -0.0024028600000000, -0.0031442200000000, -0.0020382600000000 ] - [ -0.0003284600000000, -0.0000214000000000, 0.0015048300000000 ] - [ 0.0004976900000000, -0.0003534500000000, 0.0012940300000000 ] - [ 0.0293307100000000, -0.1152179700000000, -0.1861076500000000 ] - [ 0.0001180200000000, 0.0012230800000000, 0.0019541100000000 ] - [ -0.0006295000000000, -0.0006116200000000, 0.0011715700000000 ] - [ 0.0001178800000000, 0.0000684000000000, 0.0011925800000000 ] - [ 0.0003895200000000, 0.0000997000000000, 0.0001297400000000 ] - [ -0.0004740600000000, -0.0004120500000000, -0.0022884000000000 ] - [ -0.0000546200000000, -0.0000511900000000, 0.0014738600000000 ] - [ -0.0009498800000000, -0.0007658600000000, 0.0014509000000000 ] - [ 0.0002558300000000, -0.0021457300000000, -0.0020905500000000 ] - [ -0.0001404300000000, 0.0003814100000000, 0.0015027100000000 ] - [ -0.0004184800000000, 0.0010728700000000, -0.0008863600000000 ] - [ -0.0000855600000000, -0.0005411600000000, 0.0014857800000000 ] - [ -0.0000661700000000, 0.0014873100000000, 0.0013329900000000 ] - [ -0.0086340100000000, 0.0275423300000000, 0.0130740400000000 ] - [ 0.0001700200000000, -0.0008608200000000, 0.0016746700000000 ] - [ -0.0000651500000000, -0.0042865700000000, 0.0010021600000000 ] - [ 0.0006883100000000, 0.0030468600000000, 0.0094869900000000 ] - [ -0.0009192400000000, -0.0027235800000000, -0.0034795400000000 ] - [ 0.0007003300000000, 0.0005279300000000, -0.0005679700000000 ] - [ -0.0000211000000000, -0.0001182200000000, -0.0022083800000000 ] - [ -0.0000123400000000, 0.0007627300000000, -0.0004564800000000 ] - [ -0.0018560600000000, -0.0022527900000000, 0.0063410700000000 ] - [ -0.0000540500000000, -0.0001401800000000, -0.0021548500000000 ] - [ 0.0013917900000000, -0.0013634000000000, -0.0052028500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0045808800000000, -0.0116237500000000, -0.0087440500000000 ] - [ -0.0069445300000000, 0.0018054500000000, 0.0053486900000000 ] - [ 0.0009858100000000, -0.0004054700000000, 0.0018487500000000 ] - [ -0.0013230400000000, -0.0001534400000000, 0.0017329800000000 ] - [ -0.0003837000000000, -0.0033556800000000, -0.0010169100000000 ] - [ 0.0008062500000000, -0.0003727700000000, -0.0023692200000000 ] - [ 0.0004450900000000, -0.0008702200000000, 0.0019491500000000 ] - [ -0.0002448100000000, -0.0007465600000000, 0.0020492400000000 ] - [ 0.0261657400000000, -0.0237271000000000, -0.0685316900000000 ] - [ -0.0011978900000000, 0.0008399100000000, 0.0030483400000000 ] - [ 0.0005798900000000, -0.0009573700000000, 0.0024590300000000 ] - [ -0.0003815600000000, -0.0004884000000000, 0.0020518700000000 ] - [ 0.0014204200000000, -0.0008409700000000, 0.0019686800000000 ] - [ 0.0002533400000000, -0.0006813400000000, -0.0031679400000000 ] - [ 0.0002271900000000, 0.0000203100000000, 0.0024976700000000 ] - [ -0.0000540100000000, 0.0015394500000000, 0.0008642000000000 ] - [ -0.0000928600000000, -0.0139781300000000, -0.0048568900000000 ] - [ 0.0005223500000000, -0.0003587100000000, 0.0024378000000000 ] - [ -0.0014984300000000, 0.0035452300000000, 0.0057918600000000 ] - [ 0.0006158900000000, 0.0005572400000000, 0.0021105400000000 ] - [ -0.0004232000000000, -0.0001309900000000, 0.0019869500000000 ] - [ -0.0003497700000000, 0.0006517200000000, -0.0019851400000000 ] - [ -0.0007048600000000, 0.0000643200000000, 0.0027998300000000 ] - [ 0.0001431500000000, -0.0034840300000000, -0.0007666600000000 ] - [ -0.0113252900000000, -0.0344824900000000, -0.0638436500000000 ] - [ -0.0016165600000000, -0.0022428900000000, 0.0023013300000000 ] - [ -0.0006121100000000, 0.0010347600000000, 0.0028141800000000 ] - [ 0.0001159200000000, -0.0001936700000000, 0.0022017800000000 ] - [ 0.0004080700000000, 0.0000023200000000, -0.0004375400000000 ] - [ -0.0011550100000000, -0.0000537200000000, -0.0040062800000000 ] - [ 0.0001666900000000, -0.0002318900000000, 0.0028856200000000 ] - [ -0.0004022600000000, -0.0009520300000000, 0.0014189100000000 ] - [ 0.0014614500000000, 0.0031845200000000, 0.0137979800000000 ] - [ 0.0024364000000000, -0.0010717900000000, -0.0035399000000000 ] - [ -0.0011583100000000, 0.0003556700000000, -0.0019098400000000 ] - [ 0.0007047800000000, 0.0005651600000000, -0.0013726000000000 ] - [ -0.0005878200000000, 0.0022712100000000, -0.0017655000000000 ] - [ -0.0008281500000000, 0.0001384900000000, 0.0024795600000000 ] - [ -0.0006139600000000, 0.0006622200000000, -0.0015807400000000 ] - [ 0.0001808400000000, -0.0000186200000000, -0.0015253700000000 ] - [ -0.0311094400000000, -0.0105225600000000, -0.0109148300000000 ] - [ 0.0074933300000000, -0.0006179000000000, -0.0030386900000000 ] - [ -0.0006476200000000, -0.0000158600000000, -0.0015774100000000 ] - [ 0.0003000400000000, 0.0000044300000000, -0.0009067600000000 ] - [ -0.0007905300000000, -0.0001177900000000, 0.0014270800000000 ] - [ -0.0001304800000000, 0.0005204300000000, 0.0013719700000000 ] - [ -0.0000260300000000, 0.0004640100000000, -0.0018533200000000 ] - [ 0.0004231800000000, 0.0006036400000000, -0.0012621000000000 ] - [ 0.0298243300000000, 0.0059120800000000, -0.0300115100000000 ] - [ -0.0002751800000000, 0.0007949200000000, -0.0017570300000000 ] - [ 0.0003205700000000, -0.0039073100000000, -0.0009793800000000 ] - [ -0.0000658100000000, 0.0002065200000000, -0.0013319700000000 ] - [ 0.0001330300000000, 0.0008324200000000, -0.0014502600000000 ] - [ 0.0003976700000000, -0.0007976500000000, 0.0012650300000000 ] - [ 0.0001599800000000, 0.0001465100000000, -0.0021112200000000 ] - [ -0.0028938400000000, 0.0006481100000000, -0.0007819200000000 ] - [ 0.0052461500000000, 0.0147782500000000, 0.0116412500000000 ] - [ -0.0001629200000000, 0.0006047600000000, -0.0020213500000000 ] - [ 0.0010190400000000, -0.0014174100000000, -0.0034718300000000 ] - [ -0.0004487000000000, 0.0000384100000000, -0.0018307100000000 ] - [ 0.0000562300000000, -0.0005705100000000, -0.0012529700000000 ] - [ 0.0001452500000000, -0.0007082200000000, 0.0028350300000000 ] - [ 0.0005653900000000, 0.0001579300000000, -0.0023315900000000 ] - [ 0.0001845800000000, 0.0006143400000000, -0.0004269200000000 ] - [ 0.0013288600000000, -0.0244166400000000, -0.0084231900000000 ] - [ -0.0003794000000000, 0.0030094800000000, 0.0007639200000000 ] - [ 0.0010119500000000, -0.0001909000000000, -0.0016437200000000 ] - [ -0.0010328500000000, 0.0001455500000000, -0.0014861800000000 ] - [ -0.0010771000000000, -0.0007046400000000, 0.0014178500000000 ] - [ 0.0021394500000000, 0.0029818000000000, 0.0017466400000000 ] - [ 0.0005915100000000, 0.0001926900000000, -0.0017759200000000 ] - [ -0.0002333600000000, 0.0001826000000000, -0.0010241900000000 ] - [ -0.0332886700000000, 0.1146498400000000, 0.1876373500000000 ] - [ -0.0000544000000000, -0.0003895600000000, -0.0019262800000000 ] - [ 0.0005623000000000, -0.0002225300000000, -0.0011443700000000 ] - [ -0.0001853600000000, 0.0007649600000000, -0.0012185200000000 ] - [ -0.0004526600000000, 0.0007317300000000, -0.0001087800000000 ] - [ 0.0004043900000000, -0.0004206700000000, 0.0022611600000000 ] - [ 0.0001219800000000, 0.0008850900000000, -0.0015004700000000 ] - [ 0.0010279000000000, -0.0000668900000000, -0.0014286500000000 ] - [ -0.0003309000000000, 0.0018790600000000, 0.0023135700000000 ] - [ 0.0000562000000000, -0.0001203000000000, -0.0017171200000000 ] - [ 0.0005067800000000, -0.0013403600000000, 0.0006797600000000 ] - [ 0.0001752300000000, 0.0008034200000000, -0.0012756500000000 ] - [ 0.0001541000000000, -0.0012253300000000, -0.0015462800000000 ] - [ 0.0088524800000000, -0.0281097200000000, -0.0128838500000000 ] - [ -0.0002569800000000, 0.0011229200000000, -0.0014615300000000 ] - [ -0.0000280000000000, 0.0040444500000000, -0.0011990400000000 ] - [ -0.0004038600000000, -0.0026954000000000, -0.0094951200000000 ] - [ 0.0009243500000000, 0.0024313400000000, 0.0035098400000000 ] - [ -0.0007100400000000, -0.0002313200000000, 0.0005879000000000 ] - [ 0.0000172400000000, -0.0001790000000000, 0.0021851900000000 ] - [ 0.0000033400000000, -0.0010559500000000, 0.0004873000000000 ] - [ 0.0018387600000000, 0.0025639500000000, -0.0063524000000000 ] - [ 0.0000629500000000, -0.0001583700000000, 0.0021318100000000 ] - [ -0.0013864600000000, 0.0016711600000000, 0.0052353800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011072500000000, 0.0003197300000000, -0.0000888900000000 ] - [ 0.0032599200000000, 0.0005457400000000, -0.0030777600000000 ] - [ 0.0011242000000000, -0.0010402900000000, 0.0019383100000000 ] - [ -0.0005309200000000, 0.0001740400000000, -0.0002058100000000 ] - [ -0.0002368700000000, 0.0000808600000000, -0.0004220000000000 ] - [ -0.0005910800000000, 0.0036792200000000, 0.0074332100000000 ] - [ -0.0010753200000000, 0.0000665100000000, -0.0006517900000000 ] - [ 0.0016555900000000, -0.0004635900000000, -0.0001100300000000 ] - [ -0.0017025800000000, 0.0015164900000000, 0.0006812700000000 ] - [ 0.0008702400000000, -0.0001078700000000, -0.0005227100000000 ] - [ -0.0023491600000000, -0.0003715500000000, 0.0016976200000000 ] - [ 0.0001323700000000, -0.0000390800000000, -0.0003936900000000 ] - [ -0.0003917700000000, 0.0001594500000000, -0.0001817000000000 ] - [ 0.0698013500000000, -0.0483214900000000, -0.0094873000000000 ] - [ -0.0001766200000000, -0.0000191700000000, -0.0004951600000000 ] - [ -0.0024839100000000, -0.0015875300000000, -0.0016332100000000 ] - [ -0.0039127200000000, 0.0010743000000000, 0.0038290100000000 ] - [ -0.0001702800000000, 0.0002208000000000, -0.0005256700000000 ] - [ -0.0001372900000000, -0.0018087600000000, 0.0009060400000000 ] - [ 0.0000016000000000, 0.0000828400000000, -0.0002547700000000 ] - [ 0.0001011500000000, 0.0002042200000000, -0.0001592300000000 ] - [ 0.0007515400000000, 0.0027678100000000, 0.0025157000000000 ] - [ 0.0000044600000000, 0.0001619600000000, -0.0004242100000000 ] - [ 0.0726078500000000, 0.0390651600000000, 0.0611919900000000 ] - [ -0.0030351100000000, 0.0023423500000000, -0.0028049700000000 ] - [ 0.0010160500000000, -0.0001530100000000, -0.0007438400000000 ] - [ -0.0006500800000000, 0.0000654400000000, 0.0003791300000000 ] - [ 0.0002754500000000, -0.0003061300000000, -0.0000079000000000 ] - [ -0.0017844400000000, 0.0009625100000000, 0.0002670300000000 ] - [ 0.0044310500000000, -0.0022854700000000, -0.0003237900000000 ] - [ 0.0002553000000000, 0.0000400400000000, -0.0002643200000000 ] - [ -0.0044231500000000, -0.0033496200000000, -0.0037191800000000 ] - [ 0.0012165600000000, -0.0005638800000000, 0.0003560400000000 ] - [ -0.0010972600000000, 0.0006480000000000, 0.0009546200000000 ] - [ 0.0001393000000000, 0.0006881700000000, -0.0024421200000000 ] - [ -0.0000984100000000, 0.0001936500000000, 0.0004375300000000 ] - [ 0.0001305900000000, 0.0001398900000000, 0.0001673600000000 ] - [ 0.0231631800000000, -0.0244061000000000, -0.0247762000000000 ] - [ 0.0005171200000000, 0.0000273800000000, 0.0006768300000000 ] - [ -0.0007639200000000, 0.0003555000000000, 0.0014679900000000 ] - [ 0.0017327000000000, -0.0005464200000000, 0.0008783600000000 ] - [ -0.0017653100000000, -0.0006991000000000, 0.0005327100000000 ] - [ -0.0000390900000000, 0.0006805200000000, -0.0006174700000000 ] - [ -0.0001302900000000, -0.0002066200000000, 0.0003978000000000 ] - [ 0.0006519800000000, -0.0000398000000000, 0.0004348400000000 ] - [ -0.0031195300000000, -0.0024659600000000, -0.0015072900000000 ] - [ 0.0005526700000000, 0.0000023200000000, 0.0000706500000000 ] - [ -0.0009021800000000, 0.0016896000000000, 0.0019459400000000 ] - [ 0.0007569000000000, -0.0013142900000000, -0.0011192800000000 ] - [ -0.0001859900000000, 0.0003072500000000, 0.0005066500000000 ] - [ 0.0016642000000000, 0.0012120700000000, -0.0009093800000000 ] - [ 0.0000995500000000, 0.0004242000000000, 0.0000348000000000 ] - [ 0.0001210800000000, 0.0003411100000000, 0.0002268500000000 ] - [ 0.0000104300000000, -0.0151670500000000, 0.0018449700000000 ] - [ -0.0000764000000000, 0.0004636000000000, 0.0002545100000000 ] - [ -0.0089458600000000, 0.0096992600000000, 0.0011653000000000 ] - [ 0.0055291500000000, -0.0021112200000000, 0.0001312300000000 ] - [ -0.0000983700000000, -0.0000071800000000, 0.0004760800000000 ] - [ 0.0004181800000000, 0.0003423300000000, -0.0011070800000000 ] - [ -0.0000216700000000, 0.0000856000000000, 0.0002493000000000 ] - [ 0.0005334700000000, 0.0001115100000000, -0.0001954600000000 ] - [ -0.0013342600000000, 0.0000385900000000, -0.0017218000000000 ] - [ -0.0001535400000000, 0.0000811800000000, 0.0004121700000000 ] - [ -0.0021698800000000, 0.0053155300000000, 0.0223621800000000 ] - [ 0.0010627600000000, -0.0011081400000000, 0.0040505000000000 ] - [ 0.0004756800000000, -0.0002353400000000, 0.0002648800000000 ] - [ 0.0003089400000000, 0.0001067200000000, -0.0000494100000000 ] - [ -0.0010613200000000, -0.0000729500000000, -0.0005024900000000 ] - [ 0.0032114700000000, -0.0002915400000000, -0.0029314200000000 ] - [ -0.0007316600000000, 0.0004519200000000, 0.0003474800000000 ] - [ -0.0008464300000000, 0.0002032700000000, 0.0002917600000000 ] - [ 0.0015690400000000, -0.0002404300000000, 0.0012509700000000 ] - [ 0.0017357000000000, -0.0027245900000000, 0.0002841500000000 ] - [ -0.0003514600000000, 0.0007522400000000, 0.0001102200000000 ] - [ 0.0012049800000000, -0.0002420900000000, -0.0004514200000000 ] - [ -0.0001338000000000, 0.0004562600000000, 0.0001176900000000 ] - [ 0.0003884900000000, 0.0000838400000000, -0.0000977300000000 ] - [ -0.0104703800000000, 0.0159807900000000, 0.0087060700000000 ] - [ -0.0000813100000000, 0.0002478600000000, 0.0002012900000000 ] - [ 0.0008783500000000, 0.0003490500000000, 0.0000360600000000 ] - [ -0.1411102900000000, 0.0198010300000000, -0.0604218200000000 ] - [ -0.0000057100000000, 0.0001320000000000, 0.0001259600000000 ] - [ 0.0004948500000000, -0.0015341100000000, -0.0000233200000000 ] - [ 0.0000711300000000, 0.0000085300000000, 0.0002272100000000 ] - [ -0.0001574200000000, 0.0004312800000000, 0.0000590700000000 ] - [ 0.0000341800000000, -0.0002055900000000, -0.0001621000000000 ] - [ 0.0000075700000000, 0.0000110100000000, 0.0004561700000000 ] - [ 0.0018732300000000, 0.0003832100000000, -0.0013573200000000 ] - [ 0.0029952500000000, 0.0030197200000000, 0.0008001000000000 ] - [ -0.0008914500000000, -0.0008957100000000, -0.0002467200000000 ] - [ -0.0011909300000000, 0.0018403800000000, -0.0018862400000000 ] - [ 0.0001398700000000, -0.0003992900000000, -0.0001168400000000 ] - [ 0.0000194500000000, 0.0003995100000000, 0.0002311000000000 ] - [ -0.0065127200000000, -0.0060579800000000, -0.0052674800000000 ] - [ 0.0002875600000000, 0.0002390600000000, -0.0007044400000000 ] - [ -0.0010783000000000, 0.0001145000000000, 0.0007280700000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013235900000000, -0.0005226900000000, -0.0000831900000000 ] - [ -0.0030086400000000, -0.0003309300000000, 0.0032448500000000 ] - [ -0.0013432900000000, 0.0008211000000000, -0.0017537700000000 ] - [ 0.0002991000000000, 0.0000353500000000, 0.0000355400000000 ] - [ 0.0000204200000000, 0.0001254600000000, 0.0005935400000000 ] - [ 0.0003345900000000, -0.0038701200000000, -0.0075636200000000 ] - [ 0.0012906400000000, 0.0001428700000000, 0.0004793200000000 ] - [ -0.0014193600000000, 0.0002595800000000, 0.0002715700000000 ] - [ 0.0016084400000000, -0.0014096900000000, -0.0008636600000000 ] - [ -0.0009606900000000, 0.0000138000000000, 0.0006999300000000 ] - [ 0.0024199300000000, 0.0004535700000000, -0.0014999000000000 ] - [ -0.0000442200000000, -0.0000570100000000, 0.0002125700000000 ] - [ 0.0004820100000000, -0.0002557700000000, 0.0003598100000000 ] - [ -0.0697921200000000, 0.0502191700000000, 0.0099288200000000 ] - [ 0.0000856800000000, -0.0000749300000000, 0.0003126500000000 ] - [ 0.0023684400000000, 0.0016570000000000, 0.0017713900000000 ] - [ 0.0037667700000000, -0.0013302600000000, -0.0038092300000000 ] - [ 0.0000463200000000, 0.0000540100000000, 0.0005332100000000 ] - [ 0.0002622300000000, 0.0015183800000000, -0.0008954200000000 ] - [ 0.0001198900000000, 0.0001904500000000, 0.0002434000000000 ] - [ 0.0000219800000000, 0.0000667200000000, 0.0001648800000000 ] - [ -0.0006138400000000, -0.0030113100000000, -0.0025209100000000 ] - [ -0.0001286100000000, 0.0001114400000000, 0.0004148700000000 ] - [ -0.0713740800000000, -0.0397045400000000, -0.0615297100000000 ] - [ 0.0031220800000000, -0.0020305000000000, 0.0030978000000000 ] - [ -0.0009395200000000, -0.0001425300000000, 0.0004212000000000 ] - [ 0.0005578500000000, 0.0002260300000000, -0.0006987200000000 ] - [ -0.0003592800000000, 0.0000092000000000, 0.0003317800000000 ] - [ 0.0017007400000000, -0.0012614500000000, -0.0005953700000000 ] - [ -0.0045703400000000, 0.0026129000000000, 0.0006769700000000 ] - [ -0.0001685000000000, -0.0003325300000000, 0.0005854800000000 ] - [ 0.0045121900000000, 0.0036213100000000, 0.0033491500000000 ] - [ -0.0009776100000000, 0.0001975500000000, 0.0001469100000000 ] - [ 0.0013273400000000, -0.0002834700000000, -0.0014539000000000 ] - [ -0.0003713100000000, -0.0010396000000000, 0.0019189300000000 ] - [ -0.0001358500000000, 0.0001683700000000, 0.0000659100000000 ] - [ -0.0003692300000000, 0.0002240900000000, -0.0006696500000000 ] - [ -0.0237663400000000, 0.0244589300000000, 0.0256852300000000 ] - [ -0.0002814500000000, 0.0003323200000000, -0.0001710800000000 ] - [ 0.0009837500000000, -0.0007159800000000, -0.0019491100000000 ] - [ -0.0013889400000000, 0.0006861800000000, -0.0007018600000000 ] - [ 0.0021003700000000, 0.0005548800000000, -0.0007174500000000 ] - [ -0.0002983500000000, -0.0005289900000000, 0.0004449000000000 ] - [ -0.0002095100000000, 0.0000607000000000, -0.0002270300000000 ] - [ -0.0009984100000000, -0.0001019800000000, -0.0006026300000000 ] - [ 0.0027976500000000, 0.0026224800000000, 0.0016761800000000 ] - [ -0.0002109000000000, -0.0001479300000000, 0.0000965200000000 ] - [ 0.0012371200000000, -0.0015471300000000, -0.0021112800000000 ] - [ -0.0009471600000000, 0.0004635300000000, 0.0009457700000000 ] - [ -0.0000095900000000, 0.0005307300000000, -0.0003375200000000 ] - [ -0.0014599400000000, -0.0020297700000000, 0.0010681200000000 ] - [ 0.0000946100000000, 0.0004139500000000, -0.0002017000000000 ] - [ 0.0000719600000000, 0.0004992400000000, -0.0000579700000000 ] - [ 0.0002649500000000, 0.0143613700000000, -0.0020305000000000 ] - [ -0.0001182700000000, 0.0003752400000000, -0.0004194200000000 ] - [ 0.0087796500000000, -0.0104817600000000, -0.0009187200000000 ] - [ -0.0055027600000000, 0.0018913200000000, -0.0000077300000000 ] - [ 0.0000552000000000, 0.0001994900000000, -0.0005835300000000 ] - [ -0.0003720600000000, -0.0005317000000000, 0.0009971300000000 ] - [ 0.0000642500000000, 0.0001054700000000, -0.0001438700000000 ] - [ -0.0004917100000000, 0.0000817700000000, 0.0000942800000000 ] - [ 0.0013794100000000, -0.0002392000000000, 0.0018186600000000 ] - [ 0.0001080100000000, 0.0001114500000000, -0.0003072100000000 ] - [ 0.0022943400000000, -0.0054647000000000, -0.0225145200000000 ] - [ -0.0008008800000000, 0.0009321700000000, -0.0042818300000000 ] - [ -0.0002049000000000, 0.0004059000000000, 0.0000066400000000 ] - [ -0.0005682800000000, -0.0002774900000000, 0.0003171800000000 ] - [ 0.0007893700000000, 0.0002439800000000, 0.0002286500000000 ] - [ -0.0034785600000000, 0.0004652600000000, 0.0032116800000000 ] - [ 0.0004635900000000, -0.0006371200000000, -0.0006290300000000 ] - [ 0.0011025800000000, -0.0000319800000000, -0.0005578800000000 ] - [ -0.0012904500000000, 0.0000672200000000, -0.0009649100000000 ] - [ -0.0016617100000000, 0.0018698100000000, -0.0003007900000000 ] - [ 0.0004210800000000, 0.0000802200000000, -0.0000848400000000 ] - [ -0.0012639100000000, -0.0005863600000000, 0.0004717800000000 ] - [ 0.0000644800000000, 0.0003781800000000, -0.0001432900000000 ] - [ -0.0004573200000000, 0.0007510900000000, 0.0001242300000000 ] - [ 0.0104152600000000, -0.0169332700000000, -0.0087779000000000 ] - [ 0.0001480700000000, 0.0005835200000000, -0.0002263700000000 ] - [ -0.0007986500000000, -0.0011718000000000, -0.0000024000000000 ] - [ 0.1398499700000000, -0.0219042000000000, 0.0599958700000000 ] - [ -0.0000816300000000, 0.0001289800000000, -0.0003387600000000 ] - [ -0.0004050000000000, 0.0012700400000000, -0.0001835600000000 ] - [ 0.0000173500000000, 0.0002520200000000, -0.0000145500000000 ] - [ 0.0002454000000000, -0.0001691900000000, -0.0002704600000000 ] - [ 0.0000484000000000, -0.0000559800000000, 0.0003758200000000 ] - [ -0.0000946300000000, 0.0002508800000000, -0.0002413300000000 ] - [ -0.0019519100000000, -0.0006401900000000, 0.0011317000000000 ] - [ -0.0029622300000000, -0.0027274700000000, -0.0008198300000000 ] - [ 0.0008927700000000, 0.0006030200000000, 0.0002639100000000 ] - [ 0.0011682300000000, -0.0015395500000000, 0.0019011100000000 ] - [ -0.0001438200000000, 0.0000994200000000, 0.0000935500000000 ] - [ -0.0000321400000000, -0.0006927100000000, -0.0002081600000000 ] - [ 0.0065061400000000, 0.0063043200000000, 0.0051947000000000 ] - [ -0.0002772100000000, -0.0005342900000000, 0.0006785400000000 ] - [ 0.0010709400000000, 0.0001846600000000, -0.0006966000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000587800000000, 0.0002609200000000, 0.0011392100000000 ] - [ 0.0014552500000000, 0.0040478300000000, 0.0002468000000000 ] - [ 0.0004738800000000, -0.0001507300000000, 0.0008909100000000 ] - [ -0.0001394500000000, -0.0004549000000000, -0.0005478300000000 ] - [ -0.0022155200000000, -0.0016037200000000, -0.0023071100000000 ] - [ 0.0028115900000000, -0.0038939000000000, -0.0085552400000000 ] - [ -0.0020337800000000, 0.0006577300000000, -0.0017805300000000 ] - [ 0.0027018900000000, 0.0007483400000000, -0.0032418800000000 ] - [ 0.0011878500000000, -0.0028758700000000, 0.0000523200000000 ] - [ -0.0000725100000000, 0.0007111000000000, -0.0011185000000000 ] - [ -0.0003742700000000, 0.0022830800000000, 0.0021320300000000 ] - [ 0.0000128000000000, -0.0005258900000000, -0.0014616800000000 ] - [ -0.0002090900000000, -0.0008860100000000, -0.0016268300000000 ] - [ -0.0500601100000000, 0.1331870300000000, 0.0324578500000000 ] - [ -0.0004108300000000, 0.0005630000000000, -0.0016939400000000 ] - [ -0.0076748200000000, -0.0165642900000000, -0.0174661500000000 ] - [ 0.0001972500000000, 0.0023915700000000, 0.0021130500000000 ] - [ -0.0003145100000000, 0.0003768100000000, -0.0010418600000000 ] - [ -0.0001683400000000, -0.0032637100000000, 0.0015569900000000 ] - [ -0.0003635300000000, 0.0000331100000000, -0.0016465100000000 ] - [ 0.0005590900000000, 0.0002401400000000, -0.0019006000000000 ] - [ 0.0002920100000000, -0.0182488900000000, 0.0013069900000000 ] - [ 0.0003314400000000, -0.0000461300000000, -0.0014840900000000 ] - [ 0.0425554500000000, 0.1442402700000000, 0.1163112000000000 ] - [ 0.0014285300000000, 0.0033327700000000, 0.0024518400000000 ] - [ -0.0015850400000000, -0.0001503900000000, 0.0007333100000000 ] - [ -0.0000626000000000, -0.0006000200000000, 0.0007412600000000 ] - [ -0.0002981700000000, -0.0001494800000000, -0.0005493300000000 ] - [ 0.0008305000000000, -0.0011819000000000, -0.0030009500000000 ] - [ 0.0069677100000000, -0.0123067000000000, -0.0024608000000000 ] - [ 0.0004818600000000, 0.0001844300000000, -0.0017709200000000 ] - [ -0.0018125800000000, -0.0022623900000000, -0.0080865300000000 ] - [ -0.0004481600000000, 0.0005666000000000, -0.0007235000000000 ] - [ 0.0000021100000000, -0.0012258000000000, 0.0001156600000000 ] - [ -0.0003422100000000, -0.0008806800000000, -0.0014775500000000 ] - [ -0.0002630400000000, 0.0005041800000000, 0.0009729600000000 ] - [ 0.0007822900000000, 0.0011663800000000, 0.0013324800000000 ] - [ -0.0233803200000000, 0.0079568000000000, 0.0176746600000000 ] - [ 0.0010999400000000, -0.0004707200000000, 0.0016837300000000 ] - [ -0.0018569100000000, 0.0023512300000000, 0.0058164200000000 ] - [ -0.0002296500000000, -0.0009009000000000, -0.0005654200000000 ] - [ 0.0000328200000000, -0.0005408800000000, -0.0045223700000000 ] - [ -0.0004256500000000, 0.0003316900000000, -0.0002522700000000 ] - [ -0.0002377300000000, -0.0000017800000000, -0.0000285500000000 ] - [ 0.0006877400000000, 0.0007303000000000, 0.0013596100000000 ] - [ -0.0016474100000000, 0.0034697600000000, 0.0032191400000000 ] - [ 0.0008225800000000, -0.0001883000000000, 0.0008711200000000 ] - [ -0.0007250400000000, 0.0002524600000000, 0.0023278100000000 ] - [ -0.0001475000000000, -0.0007361300000000, -0.0011392300000000 ] - [ 0.0000592400000000, 0.0000349200000000, 0.0010764100000000 ] - [ 0.0014445900000000, 0.0005315300000000, -0.0020892500000000 ] - [ 0.0003093900000000, 0.0007418300000000, 0.0010867900000000 ] - [ -0.0000828800000000, 0.0004409900000000, 0.0011748900000000 ] - [ -0.0172270300000000, 0.0384694600000000, -0.0110550000000000 ] - [ -0.0002259400000000, 0.0004481400000000, 0.0008675000000000 ] - [ 0.0188044400000000, 0.0627348900000000, 0.0339408500000000 ] - [ 0.0001593100000000, -0.0024355800000000, -0.0015462100000000 ] - [ 0.0003366900000000, 0.0005831300000000, 0.0002688000000000 ] - [ 0.0002664200000000, 0.0010286800000000, -0.0013313100000000 ] - [ 0.0003291400000000, -0.0001065600000000, 0.0012248800000000 ] - [ -0.0007387000000000, 0.0000233600000000, 0.0020346500000000 ] - [ -0.0008199800000000, 0.0080611400000000, -0.0017676700000000 ] - [ -0.0004818100000000, 0.0001838500000000, 0.0015187800000000 ] - [ 0.0088360300000000, -0.0132982800000000, 0.0143866400000000 ] - [ 0.0002668800000000, -0.0026971100000000, 0.0001246700000000 ] - [ 0.0002509400000000, 0.0008168900000000, -0.0004692600000000 ] - [ 0.0001084100000000, 0.0005830000000000, 0.0001642400000000 ] - [ -0.0005543100000000, -0.0005054600000000, 0.0000593600000000 ] - [ -0.0040914400000000, 0.0000937300000000, 0.0043786800000000 ] - [ 0.0013267400000000, 0.0050820100000000, 0.0023934700000000 ] - [ -0.0019121800000000, 0.0002017900000000, 0.0016382800000000 ] - [ 0.0027086100000000, -0.0007991600000000, 0.0033190900000000 ] - [ -0.0032868600000000, 0.0004268500000000, -0.0020233500000000 ] - [ 0.0005208400000000, -0.0003979900000000, 0.0002629200000000 ] - [ -0.0002541600000000, -0.0005312900000000, -0.0011975600000000 ] - [ 0.0000980900000000, 0.0005557200000000, 0.0006604500000000 ] - [ -0.0002692800000000, 0.0015439100000000, 0.0013722000000000 ] - [ 0.0005526000000000, 0.0454980000000000, 0.0281425400000000 ] - [ -0.0001923300000000, -0.0001681400000000, 0.0009811500000000 ] - [ 0.0032541100000000, 0.0010644600000000, 0.0041622500000000 ] - [ 0.0251342000000000, -0.3992587300000000, -0.2171598000000000 ] - [ -0.0000448100000000, 0.0010681000000000, 0.0008714500000000 ] - [ 0.0014364900000000, 0.0158770700000000, -0.0038372800000000 ] - [ -0.0000772700000000, -0.0007519000000000, 0.0012647500000000 ] - [ 0.0003453200000000, 0.0001755000000000, 0.0009357100000000 ] - [ 0.0001238800000000, 0.0022251100000000, -0.0001423500000000 ] - [ 0.0000770100000000, 0.0000063400000000, 0.0009111300000000 ] - [ 0.0004695300000000, -0.0015094600000000, -0.0008284800000000 ] - [ 0.0021962200000000, -0.0114620000000000, 0.0102017500000000 ] - [ 0.0003217700000000, 0.0012918500000000, -0.0012127300000000 ] - [ 0.0000894900000000, 0.0057249400000000, 0.0044678700000000 ] - [ 0.0003028500000000, -0.0008442400000000, -0.0011439900000000 ] - [ 0.0003429500000000, -0.0019296000000000, -0.0020159200000000 ] - [ -0.0073185700000000, 0.0012161900000000, -0.0013567500000000 ] - [ 0.0003564900000000, 0.0007377900000000, -0.0018835700000000 ] - [ -0.0015256500000000, -0.0012531000000000, 0.0001111300000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001732100000000, -0.0004815100000000, -0.0013126500000000 ] - [ -0.0012340100000000, -0.0038277800000000, -0.0000399200000000 ] - [ -0.0006999300000000, -0.0000446500000000, -0.0007290300000000 ] - [ -0.0000883000000000, 0.0006639300000000, 0.0003831900000000 ] - [ 0.0019583500000000, 0.0018050400000000, 0.0024497500000000 ] - [ -0.0030236400000000, 0.0036885400000000, 0.0084051200000000 ] - [ 0.0022335500000000, -0.0004513600000000, 0.0015982800000000 ] - [ -0.0024652100000000, -0.0010003500000000, 0.0034369000000000 ] - [ -0.0012769400000000, 0.0029461000000000, -0.0002270500000000 ] - [ -0.0000196900000000, -0.0008011200000000, 0.0012955700000000 ] - [ 0.0004745000000000, -0.0021566700000000, -0.0019421600000000 ] - [ 0.0000738200000000, 0.0004286900000000, 0.0012786900000000 ] - [ 0.0002932800000000, 0.0007874000000000, 0.0017938300000000 ] - [ 0.0450147500000000, -0.1242014000000000, -0.0290678600000000 ] - [ 0.0003172400000000, -0.0006546100000000, 0.0015038800000000 ] - [ 0.0075897300000000, 0.0165922900000000, 0.0177252300000000 ] - [ -0.0003051000000000, -0.0026883700000000, -0.0021322200000000 ] - [ 0.0001904600000000, -0.0001048100000000, 0.0010450900000000 ] - [ 0.0002854400000000, 0.0029951200000000, -0.0015375500000000 ] - [ 0.0004846500000000, 0.0002446900000000, 0.0016285800000000 ] - [ -0.0004337600000000, 0.0000363100000000, 0.0019007300000000 ] - [ -0.0001856500000000, 0.0179224800000000, -0.0013518900000000 ] - [ -0.0004530000000000, 0.0003147300000000, 0.0014703400000000 ] - [ -0.0455347500000000, -0.1478063900000000, -0.1227588300000000 ] - [ -0.0013235800000000, -0.0030690400000000, -0.0021075100000000 ] - [ 0.0016565500000000, -0.0001530300000000, -0.0010513100000000 ] - [ -0.0000193300000000, 0.0009013100000000, -0.0010550800000000 ] - [ 0.0002040200000000, -0.0001350700000000, 0.0008704400000000 ] - [ -0.0009228800000000, 0.0008961100000000, 0.0026632500000000 ] - [ -0.0069961400000000, 0.0125800600000000, 0.0027698700000000 ] - [ -0.0003982800000000, -0.0004845000000000, 0.0020880000000000 ] - [ 0.0018565100000000, 0.0024102600000000, 0.0076560200000000 ] - [ 0.0006778800000000, -0.0009207700000000, 0.0012256800000000 ] - [ 0.0002380300000000, 0.0015822900000000, -0.0006194900000000 ] - [ 0.0001021300000000, 0.0005029900000000, 0.0009813500000000 ] - [ 0.0000300700000000, -0.0001394200000000, -0.0004701300000000 ] - [ -0.0010061100000000, -0.0007939900000000, -0.0018184200000000 ] - [ 0.0230757300000000, -0.0084885700000000, -0.0171888100000000 ] - [ -0.0008565300000000, 0.0008282900000000, -0.0011692100000000 ] - [ 0.0021119800000000, -0.0026994400000000, -0.0063688500000000 ] - [ 0.0005595200000000, 0.0010579500000000, 0.0007319200000000 ] - [ 0.0003119800000000, 0.0004160300000000, 0.0043458700000000 ] - [ 0.0000812000000000, -0.0001945000000000, 0.0000856000000000 ] - [ -0.0000994700000000, -0.0001490600000000, 0.0001910700000000 ] - [ -0.0010109000000000, -0.0008793100000000, -0.0015177000000000 ] - [ 0.0012674800000000, -0.0033324000000000, -0.0030408700000000 ] - [ -0.0004745900000000, 0.0000503900000000, -0.0006998200000000 ] - [ 0.0010420400000000, -0.0000642800000000, -0.0024737400000000 ] - [ -0.0000466900000000, -0.0000815300000000, 0.0009687300000000 ] - [ -0.0002534000000000, 0.0008052100000000, -0.0009042200000000 ] - [ -0.0012429200000000, -0.0013839600000000, 0.0022423000000000 ] - [ -0.0001139700000000, 0.0000957900000000, -0.0012488700000000 ] - [ 0.0002766000000000, 0.0003969300000000, -0.0010003800000000 ] - [ 0.0170255500000000, -0.0387269000000000, 0.0106287500000000 ] - [ 0.0000313700000000, 0.0003942600000000, -0.0010297400000000 ] - [ -0.0193994400000000, -0.0646164500000000, -0.0344279300000000 ] - [ -0.0002342800000000, 0.0022550200000000, 0.0016425700000000 ] - [ -0.0003782500000000, -0.0003849500000000, -0.0003739600000000 ] - [ -0.0002218900000000, -0.0012227200000000, 0.0012192500000000 ] - [ -0.0002828500000000, 0.0002940200000000, -0.0011137300000000 ] - [ 0.0007809000000000, 0.0001647600000000, -0.0021309900000000 ] - [ 0.0008599200000000, -0.0082225600000000, 0.0018886800000000 ] - [ 0.0004368800000000, 0.0000123400000000, -0.0014099600000000 ] - [ -0.0086413700000000, 0.0133616200000000, -0.0139694000000000 ] - [ -0.0000210800000000, 0.0025238800000000, -0.0004292700000000 ] - [ 0.0000134200000000, -0.0006354200000000, 0.0007427400000000 ] - [ -0.0003722900000000, -0.0007553300000000, 0.0001014200000000 ] - [ 0.0002905300000000, 0.0006678000000000, -0.0003217000000000 ] - [ 0.0038160300000000, 0.0000746300000000, -0.0041006000000000 ] - [ -0.0015711400000000, -0.0052066300000000, -0.0026225000000000 ] - [ 0.0021774600000000, -0.0000215000000000, -0.0019126000000000 ] - [ -0.0023999500000000, 0.0006335400000000, -0.0029994300000000 ] - [ 0.0033659700000000, -0.0012479800000000, 0.0020018800000000 ] - [ -0.0004506000000000, 0.0012316000000000, -0.0002378900000000 ] - [ 0.0001767800000000, -0.0003130700000000, 0.0012156900000000 ] - [ -0.0001640800000000, 0.0002759400000000, -0.0006842700000000 ] - [ 0.0002020800000000, -0.0007076600000000, -0.0013396400000000 ] - [ -0.0005277800000000, -0.0454514400000000, -0.0275145700000000 ] - [ 0.0002593900000000, 0.0010019000000000, -0.0010025600000000 ] - [ -0.0031830500000000, -0.0018222700000000, -0.0041687100000000 ] - [ -0.0166290300000000, 0.3928513500000000, 0.2200557300000000 ] - [ -0.0000411000000000, -0.0008000300000000, -0.0010797100000000 ] - [ -0.0013666500000000, -0.0160953900000000, 0.0035763900000000 ] - [ 0.0001662800000000, 0.0010081100000000, -0.0010468300000000 ] - [ -0.0002557200000000, 0.0000842700000000, -0.0011443300000000 ] - [ -0.0000259000000000, -0.0024780500000000, 0.0003511000000000 ] - [ -0.0001630200000000, 0.0002576800000000, -0.0006938100000000 ] - [ -0.0005544100000000, 0.0012413100000000, 0.0006147400000000 ] - [ -0.0021991000000000, 0.0117200900000000, -0.0102493800000000 ] - [ -0.0003129500000000, -0.0015791500000000, 0.0012349200000000 ] - [ -0.0001137500000000, -0.0053428800000000, -0.0044197800000000 ] - [ -0.0003068600000000, 0.0005457600000000, 0.0011171200000000 ] - [ -0.0003482500000000, 0.0016290300000000, 0.0020248800000000 ] - [ 0.0072777200000000, -0.0008636500000000, 0.0013393000000000 ] - [ -0.0003441200000000, -0.0010314100000000, 0.0018463300000000 ] - [ 0.0015327200000000, 0.0015355200000000, -0.0000799300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006782000000000, 0.0010533400000000, 0.0013499300000000 ] - [ -0.0001440200000000, -0.0003963000000000, -0.0048253800000000 ] - [ 0.0007188500000000, 0.0008922800000000, -0.0006578000000000 ] - [ -0.0002702000000000, 0.0004999800000000, -0.0014449100000000 ] - [ -0.0015042800000000, -0.0009358300000000, -0.0017416300000000 ] - [ 0.0009281500000000, -0.0038533700000000, -0.0083535700000000 ] - [ -0.0040331300000000, 0.0001216900000000, -0.0028668300000000 ] - [ 0.0031488400000000, -0.0022117300000000, -0.0009954600000000 ] - [ -0.0003161600000000, 0.0000524000000000, 0.0030627000000000 ] - [ 0.0008510800000000, -0.0000522700000000, -0.0032402600000000 ] - [ 0.0005222000000000, 0.0009733500000000, 0.0032655500000000 ] - [ 0.0002579200000000, -0.0000255700000000, -0.0025921200000000 ] - [ -0.0001935300000000, -0.0005865700000000, -0.0021506400000000 ] - [ -0.0123181200000000, 0.0304470700000000, 0.0525649700000000 ] - [ -0.0007745000000000, 0.0003597900000000, -0.0029949300000000 ] - [ -0.0004109500000000, -0.0067949300000000, -0.0040743400000000 ] - [ -0.0011752300000000, 0.0005504500000000, 0.0054495600000000 ] - [ -0.0008706600000000, 0.0004188900000000, -0.0029427100000000 ] - [ -0.0005996500000000, -0.0006954500000000, 0.0027540600000000 ] - [ -0.0007308900000000, -0.0001747800000000, -0.0030280600000000 ] - [ 0.0007678800000000, 0.0002782500000000, -0.0028522100000000 ] - [ 0.0028145100000000, -0.0008713200000000, 0.0066877600000000 ] - [ 0.0005670600000000, -0.0000513100000000, -0.0024899300000000 ] - [ 0.0619595400000000, 0.1100669100000000, 0.1872838900000000 ] - [ -0.0025891700000000, 0.0026989600000000, 0.0023868900000000 ] - [ 0.0024816600000000, 0.0013710900000000, -0.0027592300000000 ] - [ -0.0003633300000000, 0.0007634000000000, 0.0005052900000000 ] - [ -0.0003576800000000, 0.0003775300000000, -0.0022421900000000 ] - [ 0.0009975700000000, -0.0014348200000000, -0.0028547900000000 ] - [ 0.0050101200000000, -0.0078468500000000, 0.0004531100000000 ] - [ 0.0002666500000000, -0.0002274700000000, -0.0024274000000000 ] - [ -0.0042540400000000, -0.0115009200000000, -0.0137892000000000 ] - [ -0.0002053300000000, -0.0005202400000000, -0.0015028700000000 ] - [ -0.0009984800000000, 0.0007110800000000, 0.0023014400000000 ] - [ -0.0014847800000000, -0.0010418900000000, -0.0004849500000000 ] - [ -0.0005990000000000, 0.0000446000000000, 0.0018289500000000 ] - [ 0.0006931800000000, 0.0006950200000000, 0.0013415400000000 ] - [ -0.0260111400000000, 0.0208694900000000, 0.0128715300000000 ] - [ 0.0019780100000000, -0.0006138800000000, 0.0028588700000000 ] - [ -0.0009936600000000, 0.0011211300000000, 0.0009713100000000 ] - [ 0.0006435400000000, -0.0010499800000000, -0.0003946300000000 ] - [ -0.0009096100000000, -0.0026242100000000, 0.0045752600000000 ] - [ -0.0005682600000000, -0.0005472700000000, 0.0002969700000000 ] - [ -0.0000955800000000, -0.0007915200000000, 0.0011625300000000 ] - [ 0.0002696000000000, 0.0007683000000000, 0.0008551700000000 ] - [ 0.0002722300000000, 0.0031824900000000, 0.0021872600000000 ] - [ 0.0015579800000000, 0.0003451800000000, 0.0010385400000000 ] - [ -0.0024043200000000, 0.0030702900000000, 0.0040303400000000 ] - [ 0.0005041700000000, -0.0004502300000000, -0.0025911100000000 ] - [ 0.0001454700000000, -0.0000246600000000, 0.0022809900000000 ] - [ 0.0007655700000000, -0.0005608400000000, -0.0026151100000000 ] - [ 0.0004089200000000, 0.0007171600000000, 0.0017397500000000 ] - [ -0.0001832500000000, 0.0003364000000000, 0.0016980800000000 ] - [ 0.0045576700000000, -0.0130520900000000, -0.0080299200000000 ] - [ -0.0003249600000000, 0.0006386600000000, 0.0017781900000000 ] - [ 0.0048740600000000, 0.0225592400000000, -0.0039749600000000 ] - [ 0.0020190300000000, -0.0015281300000000, -0.0035134600000000 ] - [ 0.0001180300000000, -0.0003238300000000, 0.0026204600000000 ] - [ 0.0006361200000000, 0.0002055400000000, -0.0018502700000000 ] - [ 0.0006383900000000, -0.0001485500000000, 0.0025612700000000 ] - [ -0.0008303500000000, 0.0003505700000000, 0.0025969600000000 ] - [ -0.0024911800000000, 0.0026290900000000, -0.0056053700000000 ] - [ -0.0006112000000000, 0.0002008900000000, 0.0022969200000000 ] - [ 0.0271710400000000, 0.0164049900000000, 0.0572024200000000 ] - [ 0.0030988300000000, -0.0016974400000000, 0.0025593500000000 ] - [ -0.0007026100000000, -0.0003435900000000, -0.0000459100000000 ] - [ 0.0000785000000000, 0.0001844100000000, 0.0004652900000000 ] - [ -0.0005149900000000, -0.0008036100000000, 0.0013254700000000 ] - [ -0.0034903800000000, 0.0003137200000000, 0.0042428600000000 ] - [ 0.0005360200000000, 0.0028168600000000, 0.0010974600000000 ] - [ -0.0016971900000000, 0.0006139900000000, 0.0013825600000000 ] - [ 0.0057231200000000, -0.0001303900000000, 0.0066456600000000 ] - [ 0.0006764700000000, -0.0020289800000000, -0.0022138600000000 ] - [ -0.0003549600000000, 0.0003967700000000, 0.0016187600000000 ] - [ 0.0006136600000000, -0.0010029000000000, -0.0007639200000000 ] - [ 0.0001035800000000, -0.0000248900000000, 0.0013654900000000 ] - [ -0.0003306000000000, 0.0013418700000000, 0.0014463300000000 ] - [ -0.0005846900000000, 0.0352262300000000, 0.0129454400000000 ] - [ -0.0002400400000000, -0.0000545700000000, 0.0015514900000000 ] - [ 0.0024982600000000, 0.0044396500000000, 0.0011182100000000 ] - [ -0.0578312500000000, -0.2147713400000000, -0.3090176800000000 ] - [ -0.0002761200000000, 0.0011024800000000, 0.0014109900000000 ] - [ 0.0001235000000000, 0.0035265300000000, -0.0018630700000000 ] - [ -0.0000765300000000, -0.0010214900000000, 0.0019609200000000 ] - [ 0.0002083500000000, 0.0011698600000000, 0.0018840700000000 ] - [ 0.0003112600000000, -0.0003805900000000, -0.0016161700000000 ] - [ 0.0003050900000000, -0.0006715600000000, 0.0019744400000000 ] - [ 0.0011976000000000, 0.0005922200000000, -0.0026346700000000 ] - [ 0.0008396000000000, 0.0026109900000000, 0.0063314900000000 ] - [ 0.0001357100000000, 0.0006465300000000, -0.0022215300000000 ] - [ -0.0033479700000000, 0.0066411800000000, -0.0007882200000000 ] - [ 0.0002352400000000, -0.0004827300000000, -0.0019097100000000 ] - [ 0.0002579800000000, -0.0008307400000000, -0.0021522200000000 ] - [ -0.0056436300000000, -0.0019559400000000, 0.0014750400000000 ] - [ 0.0004995300000000, 0.0004736700000000, -0.0034989900000000 ] - [ -0.0019579800000000, -0.0007348600000000, 0.0009523800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004494700000000, -0.0012626500000000, -0.0015177700000000 ] - [ 0.0003700100000000, 0.0005916800000000, 0.0049902200000000 ] - [ -0.0009572300000000, -0.0011066800000000, 0.0008184900000000 ] - [ 0.0000447500000000, -0.0002880200000000, 0.0012751900000000 ] - [ 0.0012861300000000, 0.0011519800000000, 0.0019229400000000 ] - [ -0.0011945900000000, 0.0036797100000000, 0.0082464000000000 ] - [ 0.0042979600000000, 0.0000914700000000, 0.0027135100000000 ] - [ -0.0029436800000000, 0.0020340500000000, 0.0011551300000000 ] - [ 0.0002293000000000, 0.0000507600000000, -0.0032549100000000 ] - [ -0.0009398200000000, -0.0000459100000000, 0.0034314000000000 ] - [ -0.0004328100000000, -0.0008928900000000, -0.0031092200000000 ] - [ -0.0001693700000000, -0.0000654300000000, 0.0024209700000000 ] - [ 0.0002840600000000, 0.0004963800000000, 0.0023427100000000 ] - [ 0.0122496300000000, -0.0298169100000000, -0.0528395500000000 ] - [ 0.0006922700000000, -0.0004572000000000, 0.0028299900000000 ] - [ 0.0003065100000000, 0.0069486400000000, 0.0042355600000000 ] - [ 0.0010545000000000, -0.0008351700000000, -0.0054849800000000 ] - [ 0.0007493800000000, -0.0001456700000000, 0.0029608000000000 ] - [ 0.0007263000000000, 0.0004380400000000, -0.0027626500000000 ] - [ 0.0008570900000000, 0.0004488200000000, 0.0030318300000000 ] - [ -0.0006491900000000, -0.0000089900000000, 0.0028749800000000 ] - [ -0.0026919000000000, 0.0007294300000000, -0.0066748100000000 ] - [ -0.0006941800000000, 0.0003277100000000, 0.0024940000000000 ] - [ -0.0659966900000000, -0.1184859400000000, -0.1939298500000000 ] - [ 0.0026735700000000, -0.0024033400000000, -0.0020529600000000 ] - [ -0.0023805500000000, -0.0016669600000000, 0.0024362000000000 ] - [ 0.0002768700000000, -0.0004683500000000, -0.0008423100000000 ] - [ 0.0002742100000000, -0.0006775900000000, 0.0025718600000000 ] - [ -0.0010910400000000, 0.0011466100000000, 0.0025495200000000 ] - [ -0.0051107500000000, 0.0082301200000000, -0.0001024400000000 ] - [ -0.0001801900000000, -0.0000638700000000, 0.0027633700000000 ] - [ 0.0043475900000000, 0.0119091500000000, 0.0135346700000000 ] - [ 0.0004369200000000, 0.0001535300000000, 0.0020047900000000 ] - [ 0.0012327300000000, -0.0003410700000000, -0.0028099300000000 ] - [ 0.0012612700000000, 0.0006864400000000, -0.0000067200000000 ] - [ 0.0003661100000000, 0.0003145200000000, -0.0013318400000000 ] - [ -0.0009323900000000, -0.0003358900000000, -0.0018535600000000 ] - [ 0.0256309100000000, -0.0211275300000000, -0.0125441900000000 ] - [ -0.0017631100000000, 0.0009821600000000, -0.0023753000000000 ] - [ 0.0012229300000000, -0.0015007200000000, -0.0014560100000000 ] - [ -0.0003021700000000, 0.0011967000000000, 0.0005589100000000 ] - [ 0.0012455200000000, 0.0024423700000000, -0.0046895000000000 ] - [ 0.0002342000000000, 0.0006938100000000, -0.0004615600000000 ] - [ -0.0002447100000000, 0.0006507000000000, -0.0009925300000000 ] - [ -0.0006127800000000, -0.0009185100000000, -0.0010336500000000 ] - [ -0.0006040000000000, -0.0030615500000000, -0.0020446500000000 ] - [ -0.0012323300000000, -0.0004976500000000, -0.0008747300000000 ] - [ 0.0027723900000000, -0.0029616000000000, -0.0042315200000000 ] - [ -0.0006996100000000, -0.0003881100000000, 0.0024345700000000 ] - [ -0.0003421300000000, 0.0008660100000000, -0.0021236800000000 ] - [ -0.0005807400000000, -0.0002818500000000, 0.0027964600000000 ] - [ -0.0002162200000000, 0.0001189500000000, -0.0019166700000000 ] - [ 0.0003788900000000, 0.0005045500000000, -0.0015388400000000 ] - [ -0.0042810600000000, 0.0119904500000000, 0.0079419700000000 ] - [ 0.0001316400000000, 0.0001983000000000, -0.0019545200000000 ] - [ -0.0051753700000000, -0.0235437900000000, 0.0043106400000000 ] - [ -0.0020665900000000, 0.0013446400000000, 0.0036270500000000 ] - [ -0.0001677400000000, 0.0005119500000000, -0.0027315300000000 ] - [ -0.0005952500000000, -0.0004041900000000, 0.0017615400000000 ] - [ -0.0005970100000000, 0.0003432900000000, -0.0024672500000000 ] - [ 0.0008795400000000, -0.0001574900000000, -0.0027172700000000 ] - [ 0.0025319700000000, -0.0028615600000000, 0.0057005800000000 ] - [ 0.0005695500000000, -0.0000099100000000, -0.0022047900000000 ] - [ -0.0278923000000000, -0.0169587800000000, -0.0585831500000000 ] - [ -0.0028003800000000, 0.0015237600000000, -0.0027942200000000 ] - [ 0.0009639200000000, 0.0005107800000000, 0.0003117600000000 ] - [ -0.0003446000000000, -0.0003612700000000, -0.0001932000000000 ] - [ 0.0002580000000000, 0.0009832000000000, -0.0015981700000000 ] - [ 0.0032521200000000, -0.0001499700000000, -0.0039940200000000 ] - [ -0.0008092200000000, -0.0030024100000000, -0.0013754100000000 ] - [ 0.0019708100000000, -0.0004500700000000, -0.0016572000000000 ] - [ -0.0055186800000000, -0.0000415900000000, -0.0064501900000000 ] - [ -0.0006128800000000, 0.0011993900000000, 0.0021917900000000 ] - [ 0.0004192100000000, 0.0004401500000000, -0.0016002200000000 ] - [ -0.0006816400000000, 0.0001752100000000, 0.0008010600000000 ] - [ -0.0001723200000000, 0.0008595200000000, -0.0013963000000000 ] - [ 0.0002650200000000, -0.0005152700000000, -0.0014318200000000 ] - [ 0.0005463600000000, -0.0357730800000000, -0.0130109000000000 ] - [ 0.0003093300000000, 0.0008897400000000, -0.0015854600000000 ] - [ -0.0024404600000000, -0.0053301600000000, -0.0010832900000000 ] - [ 0.0626789900000000, 0.2224241800000000, 0.3171607900000000 ] - [ 0.0001901900000000, -0.0008489700000000, -0.0016341300000000 ] - [ -0.0000351200000000, -0.0038864600000000, 0.0016822900000000 ] - [ 0.0001657000000000, 0.0012907800000000, -0.0017596500000000 ] - [ -0.0001224200000000, -0.0009103600000000, -0.0021066300000000 ] - [ -0.0002265100000000, 0.0001126300000000, 0.0018328900000000 ] - [ -0.0003924900000000, 0.0009335600000000, -0.0017676000000000 ] - [ -0.0012923200000000, -0.0008500700000000, 0.0024334800000000 ] - [ -0.0008354600000000, -0.0023242500000000, -0.0063683500000000 ] - [ -0.0001358000000000, -0.0009461200000000, 0.0022565700000000 ] - [ 0.0033467000000000, -0.0064226000000000, 0.0007642700000000 ] - [ -0.0002420100000000, 0.0001895400000000, 0.0018912000000000 ] - [ -0.0002686500000000, 0.0005472700000000, 0.0021909200000000 ] - [ 0.0056617000000000, 0.0022348000000000, -0.0014873100000000 ] - [ -0.0004973100000000, -0.0007787800000000, 0.0034953200000000 ] - [ 0.0019725100000000, 0.0010457700000000, -0.0009396700000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0164422300000000, -0.0031245700000000, 0.0044756600000000 ] - [ -0.0080578200000000, -0.0014381600000000, 0.0037130200000000 ] - [ -0.0010211500000000, -0.0001013700000000, -0.0005423900000000 ] - [ 0.0006752600000000, 0.0000443200000000, -0.0000494900000000 ] - [ 0.0024602800000000, -0.0046538100000000, 0.0046356500000000 ] - [ 0.0025121100000000, 0.0005683200000000, -0.0011756200000000 ] - [ 0.0009241300000000, 0.0002018200000000, 0.0000456800000000 ] - [ -0.0009718900000000, -0.0003441500000000, 0.0008508500000000 ] - [ 0.0256575400000000, -0.0061508300000000, -0.0077598600000000 ] - [ -0.0007960200000000, -0.0007201500000000, -0.0003703800000000 ] - [ 0.0002269100000000, 0.0001046700000000, -0.0024068900000000 ] - [ 0.0000377400000000, 0.0002464400000000, -0.0002460300000000 ] - [ 0.0026190800000000, -0.0001234200000000, 0.0012790900000000 ] - [ -0.0006483200000000, 0.0001827200000000, -0.0016267000000000 ] - [ 0.0000093300000000, -0.0002230500000000, 0.0001476800000000 ] - [ 0.0001529500000000, 0.0014973800000000, 0.0073489700000000 ] - [ 0.0028357100000000, 0.0027561400000000, -0.0033317700000000 ] - [ -0.0006205800000000, -0.0001467200000000, -0.0012209100000000 ] - [ 0.0023641700000000, -0.0055619200000000, -0.0068253600000000 ] - [ -0.0000027200000000, 0.0000359600000000, -0.0001413400000000 ] - [ -0.0000827000000000, -0.0001432300000000, 0.0004521700000000 ] - [ 0.0025741700000000, 0.0053820000000000, 0.0077510000000000 ] - [ 0.0000130400000000, 0.0001007800000000, 0.0002075700000000 ] - [ -0.0023923500000000, -0.0081481300000000, 0.0019219200000000 ] - [ 0.0131507300000000, 0.0176192100000000, 0.0101641200000000 ] - [ -0.0024671400000000, -0.0066273100000000, -0.0097189800000000 ] - [ 0.0009411700000000, -0.0007318800000000, -0.0020207400000000 ] - [ -0.0003653900000000, -0.0000588100000000, 0.0001521900000000 ] - [ 0.0021489700000000, -0.0003872300000000, 0.0008215500000000 ] - [ -0.0106726700000000, 0.0049650600000000, -0.0094601000000000 ] - [ -0.0001921200000000, -0.0001959300000000, 0.0002080200000000 ] - [ 0.0005090000000000, 0.0000400600000000, 0.0016890100000000 ] - [ -0.0113673600000000, -0.0000151700000000, -0.0033733000000000 ] - [ 0.0016037800000000, 0.0014904600000000, -0.0003923100000000 ] - [ 0.0006547900000000, -0.0002429400000000, 0.0007804900000000 ] - [ -0.0003454500000000, 0.0000908000000000, 0.0003421700000000 ] - [ -0.0016490000000000, 0.0005650000000000, -0.0025288700000000 ] - [ -0.0009505700000000, 0.0003554700000000, 0.0009017100000000 ] - [ -0.0001429700000000, 0.0002337900000000, 0.0000987100000000 ] - [ 0.0020722600000000, -0.0007407400000000, -0.0022588400000000 ] - [ -0.0084338800000000, 0.0010243700000000, -0.0038250300000000 ] - [ 0.0114187200000000, -0.0013248100000000, -0.0048705900000000 ] - [ 0.0001140500000000, 0.0002855700000000, 0.0005155700000000 ] - [ -0.0003498800000000, -0.0000309700000000, -0.0002253000000000 ] - [ -0.0014367300000000, 0.0009006200000000, -0.0007372000000000 ] - [ 0.0004143800000000, -0.0011399700000000, 0.0019557500000000 ] - [ -0.0001248600000000, -0.0001889500000000, 0.0003515500000000 ] - [ 0.0005034300000000, 0.0000350700000000, -0.0006068500000000 ] - [ -0.0049170000000000, -0.0020131500000000, 0.0042888400000000 ] - [ 0.0001236600000000, 0.0007673800000000, 0.0004182400000000 ] - [ -0.0003632000000000, 0.0025497400000000, 0.0017644300000000 ] - [ 0.0001835700000000, 0.0003498400000000, 0.0000314200000000 ] - [ -0.0002042200000000, 0.0006852000000000, -0.0004853600000000 ] - [ -0.0003729000000000, -0.0040740300000000, -0.0015557400000000 ] - [ -0.0002127700000000, 0.0004446600000000, -0.0002884900000000 ] - [ 0.0094995600000000, -0.0004066900000000, 0.0035415600000000 ] - [ -0.0032506000000000, -0.0052136100000000, 0.0016111100000000 ] - [ 0.0013129400000000, 0.0001766300000000, 0.0020383300000000 ] - [ -0.0016489200000000, 0.0003575600000000, 0.0040064400000000 ] - [ 0.0001322800000000, 0.0001075200000000, 0.0001573400000000 ] - [ -0.0003735400000000, 0.0001090500000000, -0.0006067200000000 ] - [ 0.0127038600000000, 0.0108387400000000, 0.0048350300000000 ] - [ 0.0000676500000000, 0.0000974900000000, -0.0000386400000000 ] - [ -0.0013558800000000, 0.0019522800000000, -0.0022485800000000 ] - [ 0.0033445200000000, -0.0032550300000000, -0.0041874200000000 ] - [ -0.0097413800000000, 0.0022203000000000, 0.0056633400000000 ] - [ -0.0011110500000000, -0.0002454400000000, 0.0007760900000000 ] - [ 0.0005409100000000, 0.0001552700000000, 0.0000893000000000 ] - [ -0.0020756500000000, 0.0000166000000000, 0.0005465300000000 ] - [ 0.0083505800000000, 0.0038666900000000, 0.0001420900000000 ] - [ 0.0009320800000000, 0.0000435300000000, -0.0003756900000000 ] - [ -0.0006509800000000, 0.0001377300000000, -0.0004855600000000 ] - [ 0.0482084900000000, 0.0119858200000000, 0.0005963200000000 ] - [ 0.0005363300000000, 0.0021279400000000, 0.0009323100000000 ] - [ -0.0010497500000000, -0.0003742200000000, 0.0007204900000000 ] - [ 0.0001731000000000, 0.0003278600000000, 0.0000060800000000 ] - [ -0.0016710000000000, -0.0000530800000000, 0.0000032500000000 ] - [ 0.0034854900000000, -0.0020568000000000, 0.0018327400000000 ] - [ 0.0002028000000000, 0.0004895300000000, -0.0000716200000000 ] - [ -0.0013166000000000, 0.0000960100000000, -0.0013849000000000 ] - [ 0.0029309500000000, 0.0020826900000000, 0.0009440400000000 ] - [ -0.0009337900000000, -0.0001859200000000, -0.0002459400000000 ] - [ -0.0011498400000000, -0.0002278900000000, -0.0034621600000000 ] - [ 0.0001854100000000, 0.0004362000000000, -0.0001330400000000 ] - [ 0.0000668100000000, 0.0004771500000000, 0.0001584500000000 ] - [ -0.0064840900000000, 0.0072026100000000, 0.0057893100000000 ] - [ 0.0002378500000000, -0.0002195400000000, 0.0006051400000000 ] - [ -0.0011230900000000, -0.0016667100000000, 0.0018645900000000 ] - [ -0.0957184000000000, -0.0287819600000000, -0.0107998800000000 ] - [ 0.0015952400000000, -0.0001116900000000, 0.0007653400000000 ] - [ 0.0012293100000000, 0.0002290600000000, 0.0010591300000000 ] - [ -0.0002809000000000, 0.0000911400000000, 0.0000438000000000 ] - [ -0.0004391700000000, 0.0021985500000000, -0.0026267000000000 ] - [ -0.0015076100000000, 0.0004181400000000, 0.0002729000000000 ] - [ -0.0002959100000000, -0.0003944300000000, 0.0000152400000000 ] - [ 0.0022604700000000, 0.0000794500000000, -0.0016180700000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0163123200000000, 0.0029600300000000, -0.0046158500000000 ] - [ 0.0081931400000000, 0.0015818000000000, -0.0035619600000000 ] - [ 0.0007838100000000, -0.0001095400000000, 0.0007088000000000 ] - [ -0.0008994600000000, 0.0001648200000000, -0.0001200000000000 ] - [ -0.0027798400000000, 0.0048372400000000, -0.0044764700000000 ] - [ -0.0027293500000000, -0.0007755900000000, 0.0010028400000000 ] - [ -0.0006924700000000, 0.0000098200000000, -0.0002144700000000 ] - [ 0.0011860200000000, 0.0001322700000000, -0.0006725300000000 ] - [ -0.0255757100000000, 0.0063032400000000, 0.0075282100000000 ] - [ 0.0007263200000000, 0.0006295900000000, 0.0005408300000000 ] - [ -0.0001429100000000, -0.0000084400000000, 0.0025683200000000 ] - [ 0.0000482200000000, -0.0003409300000000, 0.0000657800000000 ] - [ -0.0025455100000000, 0.0000260200000000, -0.0010977500000000 ] - [ 0.0007560500000000, -0.0000926800000000, 0.0014312500000000 ] - [ -0.0001016500000000, 0.0001304400000000, -0.0003251800000000 ] - [ -0.0002106400000000, -0.0013705400000000, -0.0071351500000000 ] - [ -0.0029562300000000, -0.0029976600000000, 0.0033123400000000 ] - [ 0.0004934000000000, 0.0004234700000000, 0.0012287000000000 ] - [ -0.0022321500000000, 0.0052415200000000, 0.0067767000000000 ] - [ 0.0001231000000000, 0.0002368200000000, 0.0001297500000000 ] - [ 0.0002007300000000, 0.0004134600000000, -0.0004424300000000 ] - [ -0.0024124700000000, -0.0056744300000000, -0.0076961600000000 ] - [ -0.0001418300000000, 0.0001767800000000, -0.0002082300000000 ] - [ 0.0022894400000000, 0.0078234900000000, -0.0018829700000000 ] - [ -0.0129745800000000, -0.0172760200000000, -0.0098471800000000 ] - [ 0.0027024800000000, 0.0064137100000000, 0.0094434400000000 ] - [ -0.0010240500000000, 0.0010182100000000, 0.0016809600000000 ] - [ 0.0002744100000000, -0.0002351900000000, 0.0001717600000000 ] - [ -0.0022457400000000, 0.0000873700000000, -0.0011512200000000 ] - [ 0.0106336200000000, -0.0045644900000000, 0.0097435300000000 ] - [ 0.0002728600000000, -0.0000976500000000, 0.0001171900000000 ] - [ -0.0004189500000000, 0.0002566100000000, -0.0019976600000000 ] - [ 0.0116428300000000, -0.0003659100000000, 0.0038741800000000 ] - [ -0.0013704600000000, -0.0011011500000000, -0.0000832000000000 ] - [ -0.0008820000000000, -0.0001174800000000, -0.0012758400000000 ] - [ 0.0001070800000000, 0.0002709200000000, 0.0001610500000000 ] - [ 0.0014356600000000, -0.0001855900000000, 0.0020435600000000 ] - [ 0.0006996800000000, -0.0007219700000000, -0.0003920700000000 ] - [ 0.0003703500000000, 0.0001275300000000, 0.0004025900000000 ] - [ -0.0018319300000000, 0.0003763800000000, 0.0017417100000000 ] - [ 0.0087990500000000, -0.0009110800000000, 0.0039961100000000 ] - [ -0.0109868700000000, 0.0011232100000000, 0.0046222500000000 ] - [ -0.0004520700000000, -0.0001372900000000, -0.0006779700000000 ] - [ 0.0000057600000000, -0.0001129200000000, 0.0003922300000000 ] - [ 0.0011264700000000, -0.0010560800000000, 0.0005642100000000 ] - [ -0.0007762600000000, 0.0012858200000000, -0.0017733700000000 ] - [ 0.0004585100000000, 0.0000422100000000, -0.0001813200000000 ] - [ -0.0001654200000000, 0.0001107900000000, 0.0004338000000000 ] - [ 0.0047052700000000, 0.0011499400000000, -0.0044313100000000 ] - [ -0.0003238200000000, 0.0000688800000000, -0.0002489300000000 ] - [ 0.0005530600000000, -0.0033620600000000, -0.0015875700000000 ] - [ 0.0000067400000000, 0.0004888900000000, -0.0001983200000000 ] - [ 0.0003980600000000, 0.0001564400000000, 0.0006520300000000 ] - [ 0.0005605100000000, 0.0032186900000000, 0.0013637600000000 ] - [ 0.0000168600000000, 0.0003916000000000, 0.0001187100000000 ] - [ -0.0096985800000000, -0.0004009100000000, -0.0035151800000000 ] - [ 0.0031957000000000, 0.0050057800000000, -0.0015035700000000 ] - [ -0.0013879600000000, 0.0000036400000000, -0.0021475200000000 ] - [ 0.0016784300000000, -0.0005451400000000, -0.0040759500000000 ] - [ -0.0000911800000000, 0.0000838400000000, -0.0000514500000000 ] - [ 0.0004173000000000, 0.0000846700000000, 0.0005012800000000 ] - [ -0.0127681400000000, -0.0114834100000000, -0.0048881200000000 ] - [ -0.0001125900000000, 0.0000955100000000, 0.0001382400000000 ] - [ 0.0012995700000000, -0.0021272200000000, 0.0021158900000000 ] - [ -0.0030438700000000, 0.0030654900000000, 0.0038949600000000 ] - [ 0.0100283700000000, -0.0020733100000000, -0.0055143900000000 ] - [ 0.0008381600000000, 0.0000718400000000, -0.0005009400000000 ] - [ -0.0008027100000000, 0.0000168300000000, -0.0003570800000000 ] - [ 0.0018037500000000, 0.0001512200000000, -0.0002750000000000 ] - [ -0.0085556800000000, -0.0040690300000000, -0.0003694500000000 ] - [ -0.0006638700000000, 0.0001278200000000, 0.0001030200000000 ] - [ 0.0009043300000000, -0.0003082700000000, 0.0007495400000000 ] - [ -0.0446952400000000, -0.0117344800000000, -0.0004968400000000 ] - [ -0.0005027400000000, -0.0013082000000000, -0.0009117200000000 ] - [ 0.0009720200000000, -0.0004568500000000, -0.0006894100000000 ] - [ -0.0002426100000000, 0.0005051900000000, -0.0000320900000000 ] - [ 0.0016083400000000, 0.0008958800000000, 0.0000186700000000 ] - [ -0.0035497000000000, 0.0012084300000000, -0.0018612500000000 ] - [ -0.0001359500000000, 0.0003434200000000, 0.0000451800000000 ] - [ 0.0013606600000000, -0.0009302100000000, 0.0013940100000000 ] - [ -0.0030257800000000, -0.0023127000000000, -0.0007300700000000 ] - [ 0.0008505600000000, 0.0004478200000000, 0.0000258100000000 ] - [ 0.0012090500000000, -0.0000253500000000, 0.0032338700000000 ] - [ -0.0000977500000000, -0.0001734300000000, 0.0003440000000000 ] - [ 0.0000144100000000, -0.0002152800000000, -0.0003694500000000 ] - [ 0.0065351900000000, -0.0073956100000000, -0.0055155700000000 ] - [ -0.0003262600000000, 0.0004809400000000, -0.0003914800000000 ] - [ 0.0010269200000000, 0.0013909200000000, -0.0020655000000000 ] - [ 0.0921390800000000, 0.0283333000000000, 0.0110317900000000 ] - [ -0.0015926500000000, -0.0001671500000000, -0.0007290500000000 ] - [ -0.0012296200000000, 0.0000667600000000, -0.0010265300000000 ] - [ 0.0002711000000000, -0.0003873200000000, -0.0000678200000000 ] - [ 0.0004527600000000, -0.0025171700000000, 0.0026690200000000 ] - [ 0.0014780400000000, -0.0001263000000000, -0.0002858000000000 ] - [ 0.0002998700000000, 0.0000956200000000, -0.0000378900000000 ] - [ -0.0022455300000000, 0.0002190800000000, 0.0016223700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000642500000000, -0.0027940700000000, -0.0008754000000000 ] - [ 0.0056476900000000, 0.0137105800000000, 0.0097975200000000 ] - [ 0.0001494200000000, 0.0004241300000000, 0.0000599100000000 ] - [ -0.0003906900000000, -0.0001237300000000, 0.0004350400000000 ] - [ -0.0157325600000000, 0.0019986600000000, -0.0095018900000000 ] - [ 0.0021414700000000, 0.0056246900000000, 0.0021769600000000 ] - [ -0.0003373400000000, 0.0001824100000000, -0.0003097300000000 ] - [ 0.0005540600000000, -0.0005633300000000, 0.0000470800000000 ] - [ -0.0001335100000000, -0.0112155900000000, -0.0046341200000000 ] - [ -0.0020275000000000, 0.0015634400000000, 0.0032996300000000 ] - [ -0.0000983500000000, 0.0025298100000000, 0.0007944800000000 ] - [ -0.0002254300000000, -0.0008648800000000, -0.0000218300000000 ] - [ -0.0026626400000000, -0.0004485600000000, -0.0024686900000000 ] - [ -0.0021134300000000, 0.0148807000000000, 0.0026647100000000 ] - [ -0.0001800900000000, 0.0004826800000000, -0.0001309000000000 ] - [ -0.0025280300000000, -0.0117031600000000, -0.0022403700000000 ] - [ 0.0012034900000000, 0.0000588200000000, -0.0023493800000000 ] - [ 0.0004320000000000, -0.0006285300000000, 0.0012465900000000 ] - [ -0.0014270900000000, 0.0034382300000000, 0.0041610100000000 ] - [ 0.0002596800000000, 0.0012977100000000, 0.0002580700000000 ] - [ 0.0003059700000000, 0.0011666700000000, -0.0004653000000000 ] - [ 0.0078499400000000, 0.0092422800000000, 0.0193080200000000 ] - [ 0.0001137600000000, -0.0008853600000000, -0.0003360300000000 ] - [ -0.0045028600000000, 0.0055626300000000, -0.0139284800000000 ] - [ 0.0099671700000000, 0.0025970500000000, 0.0009883700000000 ] - [ -0.0107970400000000, -0.0070575600000000, 0.0082455200000000 ] - [ -0.0001696400000000, 0.0008420800000000, 0.0010327100000000 ] - [ -0.0002355000000000, 0.0001954000000000, 0.0005198100000000 ] - [ -0.0020509900000000, 0.0017068200000000, -0.0026515600000000 ] - [ 0.0052950300000000, 0.0295144400000000, -0.0083330200000000 ] - [ 0.0000613600000000, -0.0004382500000000, -0.0000595500000000 ] - [ -0.0005355500000000, -0.0006688700000000, -0.0021382700000000 ] - [ -0.0015953300000000, 0.0030798000000000, 0.0015533400000000 ] - [ 0.0015668100000000, -0.0044711100000000, -0.0046750000000000 ] - [ -0.0003073600000000, -0.0009065800000000, -0.0003254700000000 ] - [ 0.0001295800000000, 0.0005138400000000, 0.0000541500000000 ] - [ 0.0047157200000000, 0.0027089300000000, 0.0046937600000000 ] - [ 0.0007686100000000, -0.0047099600000000, -0.0013823400000000 ] - [ 0.0003315900000000, -0.0000304700000000, 0.0003776500000000 ] - [ 0.0000575300000000, 0.0020296200000000, 0.0006268900000000 ] - [ -0.0021563900000000, 0.0012544700000000, -0.0003857000000000 ] - [ -0.0012629000000000, 0.0175946100000000, 0.0121358500000000 ] - [ -0.0005252200000000, -0.0003325400000000, -0.0003313500000000 ] - [ -0.0000156100000000, -0.0002371900000000, -0.0004147600000000 ] - [ 0.0052899300000000, -0.0040077200000000, 0.0010103100000000 ] - [ -0.0052087500000000, -0.0055028400000000, 0.0020690300000000 ] - [ 0.0003483300000000, 0.0000725100000000, 0.0002533500000000 ] - [ -0.0002297300000000, 0.0006126600000000, 0.0002006600000000 ] - [ -0.0008827000000000, 0.0013546300000000, 0.0012525000000000 ] - [ -0.0000429200000000, 0.0009352700000000, -0.0009990100000000 ] - [ 0.0005474700000000, -0.0030530900000000, -0.0008362600000000 ] - [ 0.0000389900000000, 0.0001882500000000, 0.0004301200000000 ] - [ 0.0003219500000000, -0.0003104900000000, 0.0010765600000000 ] - [ 0.0003906100000000, -0.0100733800000000, -0.0034231400000000 ] - [ -0.0000480800000000, 0.0007249200000000, -0.0003806200000000 ] - [ -0.0005611800000000, 0.0122458600000000, -0.0018066500000000 ] - [ -0.0017069400000000, -0.0006320100000000, 0.0016633100000000 ] - [ 0.0006677900000000, 0.0032234000000000, -0.0025892400000000 ] - [ 0.0006142300000000, -0.0001591800000000, -0.0023677300000000 ] - [ 0.0000003400000000, -0.0002805800000000, -0.0001926800000000 ] - [ 0.0000299000000000, -0.0010893800000000, 0.0008167100000000 ] - [ 0.0107116900000000, 0.0247967700000000, 0.0034917600000000 ] - [ -0.0001063500000000, 0.0003988500000000, 0.0002567300000000 ] - [ 0.0017300700000000, -0.0012778700000000, 0.0039826600000000 ] - [ -0.0043108000000000, -0.0035150600000000, -0.0002711000000000 ] - [ 0.0015339100000000, 0.0049487700000000, 0.0005110500000000 ] - [ 0.0001299500000000, 0.0000271600000000, -0.0004379100000000 ] - [ -0.0002781000000000, -0.0002094000000000, -0.0002073500000000 ] - [ -0.0005499700000000, -0.0021014800000000, 0.0003397000000000 ] - [ 0.0050595000000000, -0.0012061700000000, 0.0066626300000000 ] - [ -0.0001557900000000, 0.0002983900000000, -0.0000916500000000 ] - [ 0.0007237500000000, -0.0002354900000000, 0.0007687100000000 ] - [ 0.0086590800000000, 0.0109188100000000, 0.0028600500000000 ] - [ 0.0029510000000000, -0.0007782900000000, -0.0025583600000000 ] - [ -0.0001764000000000, -0.0011654200000000, -0.0003638200000000 ] - [ -0.0000487900000000, 0.0005211800000000, -0.0000420400000000 ] - [ 0.0007501600000000, 0.0005776700000000, 0.0009202400000000 ] - [ 0.0005584900000000, -0.0108273100000000, -0.0024258500000000 ] - [ -0.0000680400000000, 0.0003750300000000, -0.0000208600000000 ] - [ 0.0013281600000000, 0.0012595900000000, 0.0015223600000000 ] - [ 0.0028581700000000, -0.0117535100000000, 0.0026250100000000 ] - [ 0.0007043400000000, 0.0015645400000000, 0.0006905500000000 ] - [ -0.0016425900000000, 0.0053879300000000, -0.0066234300000000 ] - [ -0.0002036600000000, -0.0005616400000000, 0.0004414800000000 ] - [ 0.0005903300000000, -0.0016442500000000, -0.0007942900000000 ] - [ 0.0062058000000000, 0.0008910600000000, -0.0019853000000000 ] - [ -0.0004289300000000, 0.0010147400000000, -0.0005161500000000 ] - [ -0.0000776100000000, -0.0015181800000000, 0.0007828000000000 ] - [ -0.0278938800000000, -0.0929081700000000, -0.0209194200000000 ] - [ -0.0000218100000000, 0.0011792100000000, 0.0007670000000000 ] - [ -0.0000869000000000, 0.0023955500000000, 0.0010466900000000 ] - [ 0.0002366300000000, -0.0004668700000000, -0.0002292800000000 ] - [ 0.0023490100000000, -0.0020188500000000, -0.0033756100000000 ] - [ -0.0002581900000000, 0.0065001700000000, 0.0001153300000000 ] - [ 0.0002497900000000, 0.0002398400000000, 0.0002739300000000 ] - [ -0.0000668600000000, -0.0014769200000000, 0.0001085600000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003159800000000, 0.0025761600000000, 0.0007123200000000 ] - [ -0.0054717600000000, -0.0135165700000000, -0.0095177600000000 ] - [ -0.0003787900000000, -0.0006323400000000, 0.0001048000000000 ] - [ 0.0001636000000000, 0.0003362100000000, -0.0006063700000000 ] - [ 0.0155435200000000, -0.0017902500000000, 0.0097120400000000 ] - [ -0.0023911700000000, -0.0058344800000000, -0.0023267900000000 ] - [ 0.0005639800000000, 0.0000255300000000, 0.0001397500000000 ] - [ -0.0003296400000000, 0.0003483400000000, 0.0001299200000000 ] - [ -0.0000175400000000, 0.0113917000000000, 0.0045178800000000 ] - [ 0.0019374100000000, -0.0016692500000000, -0.0031267000000000 ] - [ 0.0001905000000000, -0.0024432500000000, -0.0006193700000000 ] - [ 0.0003147800000000, 0.0007744100000000, -0.0001588100000000 ] - [ 0.0027570700000000, 0.0003579900000000, 0.0026523900000000 ] - [ 0.0021457900000000, -0.0147138600000000, -0.0028262200000000 ] - [ 0.0000917500000000, -0.0005806100000000, -0.0000496600000000 ] - [ 0.0024646100000000, 0.0118614800000000, 0.0024637200000000 ] - [ -0.0013280400000000, -0.0003624100000000, 0.0023419800000000 ] - [ -0.0005583700000000, 0.0009004400000000, -0.0012492800000000 ] - [ 0.0015559000000000, -0.0037091200000000, -0.0041644200000000 ] - [ -0.0001369700000000, -0.0010244300000000, -0.0002676600000000 ] - [ -0.0001847900000000, -0.0008944800000000, 0.0004788100000000 ] - [ -0.0077845200000000, -0.0095655800000000, -0.0193267200000000 ] - [ -0.0002370800000000, 0.0011578500000000, 0.0003269200000000 ] - [ 0.0043110500000000, -0.0059920400000000, 0.0137659100000000 ] - [ -0.0098312100000000, -0.0024138200000000, -0.0006779400000000 ] - [ 0.0109047600000000, 0.0067359900000000, -0.0086090200000000 ] - [ 0.0000836100000000, -0.0005451200000000, -0.0013605500000000 ] - [ 0.0001483500000000, -0.0004887000000000, -0.0001984800000000 ] - [ 0.0019689300000000, -0.0019948500000000, 0.0023412700000000 ] - [ -0.0054764500000000, -0.0295039700000000, 0.0087709200000000 ] - [ 0.0000244100000000, 0.0001427500000000, 0.0003838100000000 ] - [ 0.0006187900000000, 0.0009462300000000, 0.0018133400000000 ] - [ 0.0018348800000000, -0.0034634000000000, -0.0010625000000000 ] - [ -0.0013182400000000, 0.0048655400000000, 0.0041849800000000 ] - [ 0.0000745000000000, 0.0005455200000000, -0.0001715800000000 ] - [ -0.0003647400000000, -0.0001545100000000, 0.0004506500000000 ] - [ -0.0049684500000000, -0.0023595000000000, -0.0052085400000000 ] - [ -0.0009766800000000, 0.0043324700000000, 0.0018683300000000 ] - [ -0.0000992500000000, 0.0003924800000000, 0.0001262200000000 ] - [ 0.0001766700000000, -0.0024010400000000, -0.0011390400000000 ] - [ 0.0024994300000000, -0.0010811600000000, 0.0005692600000000 ] - [ 0.0014587500000000, -0.0172303500000000, -0.0114204300000000 ] - [ 0.0001871100000000, 0.0004759000000000, 0.0001667800000000 ] - [ -0.0003237100000000, 0.0000899400000000, 0.0005868200000000 ] - [ -0.0056388700000000, 0.0038630400000000, -0.0011924400000000 ] - [ 0.0048890100000000, 0.0056579000000000, -0.0019154300000000 ] - [ -0.0000093000000000, -0.0002172400000000, -0.0000851600000000 ] - [ 0.0005678200000000, -0.0004621200000000, -0.0003676300000000 ] - [ 0.0007003800000000, -0.0021831300000000, -0.0014401600000000 ] - [ -0.0001510100000000, -0.0000934300000000, 0.0011706100000000 ] - [ -0.0003594400000000, 0.0022122800000000, 0.0010082500000000 ] - [ 0.0001554800000000, 0.0006471700000000, -0.0005979500000000 ] - [ -0.0001282000000000, 0.0011480700000000, -0.0009090800000000 ] - [ -0.0001733000000000, 0.0091956900000000, 0.0032513600000000 ] - [ -0.0001472000000000, 0.0001153000000000, 0.0002163000000000 ] - [ 0.0003163700000000, -0.0130686100000000, 0.0018319100000000 ] - [ 0.0016600600000000, 0.0004766900000000, -0.0015626600000000 ] - [ -0.0007062300000000, -0.0030331400000000, 0.0024925600000000 ] - [ -0.0005719400000000, -0.0000389500000000, 0.0022741100000000 ] - [ 0.0000431200000000, 0.0004716600000000, 0.0002996900000000 ] - [ 0.0000144400000000, 0.0012817200000000, -0.0009285000000000 ] - [ -0.0117141100000000, -0.0267488500000000, -0.0040035700000000 ] - [ 0.0000621000000000, -0.0002061900000000, -0.0001520000000000 ] - [ -0.0017648900000000, 0.0011245300000000, -0.0040678800000000 ] - [ 0.0045553700000000, 0.0033681000000000, -0.0000184800000000 ] - [ -0.0012997600000000, -0.0047788100000000, -0.0002169500000000 ] - [ -0.0003944100000000, -0.0002027500000000, 0.0007098500000000 ] - [ 0.0000159300000000, 0.0003801800000000, -0.0000581500000000 ] - [ 0.0002990100000000, 0.0022773200000000, -0.0000823200000000 ] - [ -0.0052553400000000, 0.0006256300000000, -0.0066753000000000 ] - [ 0.0004215100000000, -0.0001269300000000, -0.0001793800000000 ] - [ -0.0004591500000000, 0.0000658700000000, -0.0004964100000000 ] - [ -0.0085637200000000, -0.0118630300000000, -0.0028837000000000 ] - [ -0.0028925100000000, 0.0016285500000000, 0.0025959800000000 ] - [ 0.0001084600000000, 0.0003319900000000, 0.0003938100000000 ] - [ -0.0000184800000000, 0.0003094400000000, 0.0000176900000000 ] - [ -0.0008202900000000, 0.0002469600000000, -0.0008986600000000 ] - [ -0.0006164500000000, 0.0099926500000000, 0.0023901400000000 ] - [ 0.0001359000000000, 0.0004589100000000, -0.0000039600000000 ] - [ -0.0012716100000000, -0.0020923400000000, -0.0015136600000000 ] - [ -0.0028902800000000, 0.0114256500000000, -0.0023118000000000 ] - [ -0.0007952600000000, -0.0013078500000000, -0.0009028400000000 ] - [ 0.0017367500000000, -0.0056827100000000, 0.0064392700000000 ] - [ 0.0002936000000000, 0.0008244600000000, -0.0002312800000000 ] - [ -0.0005032600000000, 0.0019110900000000, 0.0005826500000000 ] - [ -0.0061577800000000, -0.0011900900000000, 0.0022039800000000 ] - [ 0.0003434700000000, -0.0007567600000000, 0.0007353400000000 ] - [ -0.0000086100000000, 0.0012669500000000, -0.0009987400000000 ] - [ 0.0292230100000000, 0.0954903500000000, 0.0202422900000000 ] - [ 0.0000319800000000, -0.0014863700000000, -0.0007431500000000 ] - [ 0.0000738200000000, -0.0021008900000000, -0.0010358900000000 ] - [ -0.0002422800000000, 0.0001719200000000, 0.0002054400000000 ] - [ -0.0023672000000000, 0.0017497000000000, 0.0034052800000000 ] - [ 0.0002844000000000, -0.0062113200000000, -0.0001345100000000 ] - [ -0.0002420200000000, -0.0005404100000000, -0.0002995700000000 ] - [ 0.0000721400000000, 0.0017802800000000, -0.0000803300000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0074846600000000, -0.0007998200000000, -0.0086768700000000 ] - [ 0.0101423100000000, 0.0150865900000000, 0.0047429200000000 ] - [ 0.0003384600000000, -0.0004680300000000, 0.0018575800000000 ] - [ -0.0008817100000000, -0.0004608500000000, 0.0029317800000000 ] - [ 0.0110014400000000, -0.0045677100000000, 0.0048784000000000 ] - [ 0.0006886100000000, -0.0017511500000000, -0.0044717700000000 ] - [ 0.0021027200000000, -0.0007975000000000, 0.0029471700000000 ] - [ -0.0028883300000000, -0.0024294800000000, 0.0060092400000000 ] - [ -0.0061712300000000, -0.0031998700000000, -0.0081241800000000 ] - [ -0.0016878600000000, 0.0016892400000000, 0.0046185600000000 ] - [ 0.0000274100000000, 0.0001165400000000, 0.0002055800000000 ] - [ -0.0006900100000000, -0.0010484800000000, 0.0040149800000000 ] - [ 0.0026135200000000, -0.0006067600000000, 0.0034396700000000 ] - [ 0.0018986600000000, -0.0039628500000000, -0.0080949100000000 ] - [ 0.0004609400000000, -0.0003034500000000, 0.0033042700000000 ] - [ 0.0058243300000000, 0.0077764900000000, 0.0166971200000000 ] - [ 0.0004925900000000, -0.0019278400000000, -0.0036322700000000 ] - [ 0.0017609100000000, 0.0006382000000000, 0.0065513000000000 ] - [ -0.0010295600000000, 0.0028576200000000, 0.0015383100000000 ] - [ 0.0008900200000000, 0.0002617900000000, 0.0034923200000000 ] - [ -0.0004352600000000, -0.0006502200000000, 0.0024204300000000 ] - [ 0.0021558300000000, 0.0085089700000000, 0.0002811700000000 ] - [ -0.0009952000000000, 0.0005941900000000, 0.0036968000000000 ] - [ 0.0003087200000000, -0.0239361700000000, 0.0046370300000000 ] - [ 0.0035272200000000, -0.0006500600000000, -0.0076281900000000 ] - [ -0.0122802800000000, 0.0022486900000000, 0.0132621600000000 ] - [ 0.0000388200000000, 0.0005313100000000, 0.0018228800000000 ] - [ -0.0000159900000000, -0.0001164900000000, 0.0036669000000000 ] - [ 0.0015472200000000, -0.0015961600000000, 0.0003550900000000 ] - [ -0.0097289500000000, -0.0079806900000000, -0.0187549000000000 ] - [ -0.0005550800000000, -0.0006718900000000, 0.0040464800000000 ] - [ 0.0009441700000000, -0.0010692900000000, 0.0057938100000000 ] - [ 0.0029598200000000, 0.0018020000000000, 0.0063247500000000 ] - [ 0.0003668400000000, -0.0039902900000000, -0.0052984000000000 ] - [ -0.0001959800000000, 0.0003176300000000, -0.0012447700000000 ] - [ 0.0010941700000000, 0.0007634900000000, -0.0025177200000000 ] - [ -0.0038843800000000, 0.0004961100000000, -0.0037337100000000 ] - [ -0.0023293200000000, 0.0011153200000000, 0.0052511400000000 ] - [ -0.0011489100000000, 0.0008788900000000, -0.0023625500000000 ] - [ 0.0023937400000000, -0.0002936700000000, -0.0070247400000000 ] - [ 0.0026401800000000, 0.0000781400000000, 0.0034211200000000 ] - [ -0.0046505500000000, 0.0136193800000000, 0.0248769600000000 ] - [ -0.0004297500000000, 0.0001293100000000, -0.0014705800000000 ] - [ 0.0002143400000000, 0.0001778500000000, -0.0019641300000000 ] - [ -0.0045746800000000, 0.0029135200000000, 0.0010502200000000 ] - [ 0.0014364800000000, 0.0022387200000000, 0.0045476800000000 ] - [ -0.0005559000000000, 0.0003748000000000, -0.0017341000000000 ] - [ 0.0007184000000000, 0.0012657900000000, -0.0032707700000000 ] - [ -0.0002822200000000, 0.0003657300000000, 0.0033264700000000 ] - [ -0.0005038600000000, -0.0000006500000000, -0.0030579000000000 ] - [ 0.0001731400000000, -0.0019409400000000, 0.0007488200000000 ] - [ -0.0000849000000000, 0.0005077500000000, -0.0025535900000000 ] - [ 0.0000748600000000, 0.0012955800000000, -0.0021440200000000 ] - [ 0.0003465000000000, -0.0024223200000000, 0.0018061000000000 ] - [ 0.0003079400000000, -0.0000472600000000, -0.0022958800000000 ] - [ 0.0039481800000000, -0.0006159800000000, 0.0175896100000000 ] - [ -0.0011644300000000, -0.0002600100000000, 0.0049205900000000 ] - [ 0.0002928900000000, 0.0003157500000000, -0.0063820700000000 ] - [ 0.0003212000000000, -0.0006583400000000, -0.0012523900000000 ] - [ -0.0007431700000000, 0.0001071400000000, -0.0031786500000000 ] - [ 0.0000314800000000, 0.0002587700000000, -0.0014565800000000 ] - [ 0.0050778300000000, 0.0035245000000000, 0.0145870300000000 ] - [ 0.0008677600000000, 0.0000986400000000, -0.0032874400000000 ] - [ -0.0018839300000000, 0.0053973500000000, -0.0063391400000000 ] - [ -0.0054789600000000, -0.0026750400000000, 0.0043120400000000 ] - [ 0.0102068100000000, 0.0003916500000000, 0.0013273200000000 ] - [ 0.0004431300000000, -0.0003736100000000, -0.0017028600000000 ] - [ -0.0006701900000000, 0.0004037500000000, -0.0020456400000000 ] - [ -0.0015592700000000, 0.0005838400000000, 0.0017537000000000 ] - [ -0.0001890500000000, 0.0065741200000000, 0.0052193700000000 ] - [ 0.0026408100000000, 0.0002851800000000, -0.0033964900000000 ] - [ -0.0019494400000000, 0.0006683700000000, -0.0027709300000000 ] - [ 0.0003829200000000, 0.0030944400000000, 0.0094717300000000 ] - [ 0.0030908200000000, -0.0025596800000000, -0.0034790100000000 ] - [ -0.0003297100000000, -0.0004406700000000, -0.0005664800000000 ] - [ -0.0002836000000000, 0.0010312500000000, -0.0022081200000000 ] - [ -0.0005932900000000, 0.0012727800000000, -0.0004561400000000 ] - [ 0.0024978100000000, 0.0019636300000000, 0.0063356900000000 ] - [ 0.0002570800000000, 0.0011765600000000, -0.0021532000000000 ] - [ -0.0031993100000000, 0.0004685600000000, -0.0052114100000000 ] - [ 0.0007626900000000, 0.0100842800000000, 0.0064397400000000 ] - [ 0.0002124500000000, -0.0010928300000000, -0.0023448900000000 ] - [ -0.0018466800000000, -0.0045531900000000, -0.0008969400000000 ] - [ 0.0001496100000000, 0.0012597200000000, -0.0017910800000000 ] - [ 0.0002632500000000, -0.0018885700000000, -0.0022755700000000 ] - [ 0.0052653900000000, -0.0014820500000000, 0.0015704200000000 ] - [ -0.0007352000000000, 0.0019964900000000, -0.0033906800000000 ] - [ -0.0007560200000000, -0.0002239900000000, 0.0008354000000000 ] - [ -0.0102789200000000, -0.0212221300000000, -0.0848635200000000 ] - [ -0.0007462500000000, 0.0006088800000000, 0.0006132700000000 ] - [ 0.0010385900000000, -0.0008909400000000, 0.0019734100000000 ] - [ -0.0000572600000000, 0.0000681200000000, 0.0032372000000000 ] - [ -0.0026621600000000, -0.0035485500000000, 0.0029233100000000 ] - [ -0.0002839700000000, 0.0002695400000000, -0.0056423000000000 ] - [ 0.0000315100000000, -0.0004328500000000, 0.0040330400000000 ] - [ 0.0016228500000000, 0.0000553700000000, 0.0014394100000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0076937100000000, 0.0005889100000000, 0.0084656700000000 ] - [ -0.0099339000000000, -0.0148240600000000, -0.0045493500000000 ] - [ -0.0005643300000000, 0.0002551300000000, -0.0016841000000000 ] - [ 0.0006516100000000, 0.0006691300000000, -0.0030989900000000 ] - [ -0.0112396000000000, 0.0047235700000000, -0.0047300900000000 ] - [ -0.0009124800000000, 0.0015423500000000, 0.0042945800000000 ] - [ -0.0018754600000000, 0.0010092700000000, -0.0031175000000000 ] - [ 0.0031249200000000, 0.0022348500000000, -0.0058634100000000 ] - [ 0.0060413000000000, 0.0033260100000000, 0.0080288700000000 ] - [ 0.0016029500000000, -0.0017782700000000, -0.0044524000000000 ] - [ 0.0000631700000000, -0.0000238900000000, -0.0000174500000000 ] - [ 0.0007758200000000, 0.0009477100000000, -0.0041934700000000 ] - [ -0.0025152800000000, 0.0005097000000000, -0.0032612000000000 ] - [ -0.0018101300000000, 0.0040702800000000, 0.0079203500000000 ] - [ -0.0005487400000000, 0.0002113900000000, -0.0034869000000000 ] - [ -0.0059876500000000, -0.0076553100000000, -0.0166193000000000 ] - [ -0.0006204200000000, 0.0016565100000000, 0.0036454700000000 ] - [ -0.0018774100000000, -0.0003518500000000, -0.0065223000000000 ] - [ 0.0011589600000000, -0.0031373300000000, -0.0015244400000000 ] - [ -0.0007684700000000, 0.0000074300000000, -0.0035067200000000 ] - [ 0.0005593900000000, 0.0009179300000000, -0.0024182900000000 ] - [ -0.0020285200000000, -0.0088292000000000, -0.0001830900000000 ] - [ 0.0008725500000000, -0.0003190600000000, -0.0037063000000000 ] - [ -0.0004632100000000, 0.0237573100000000, -0.0046611200000000 ] - [ -0.0034730100000000, 0.0008893600000000, 0.0078967800000000 ] - [ 0.0122900300000000, -0.0024498400000000, -0.0135241400000000 ] - [ -0.0001250500000000, -0.0002395900000000, -0.0021434100000000 ] - [ -0.0000712900000000, -0.0001807800000000, -0.0033419600000000 ] - [ -0.0016338000000000, 0.0012984300000000, -0.0006909300000000 ] - [ 0.0096375600000000, 0.0083547400000000, 0.0189850400000000 ] - [ 0.0006462100000000, 0.0003816300000000, -0.0037263200000000 ] - [ -0.0008643500000000, 0.0013668000000000, -0.0061141400000000 ] - [ -0.0027065600000000, -0.0021717900000000, -0.0058198600000000 ] - [ -0.0001290400000000, 0.0043705100000000, 0.0048127600000000 ] - [ -0.0000384100000000, -0.0006782500000000, 0.0007377300000000 ] - [ -0.0013261500000000, -0.0003992000000000, 0.0030183700000000 ] - [ 0.0036429900000000, -0.0001131700000000, 0.0032389300000000 ] - [ 0.0020948900000000, -0.0014781800000000, -0.0047491000000000 ] - [ 0.0013814400000000, -0.0005180800000000, 0.0028655400000000 ] - [ -0.0021545600000000, -0.0000755000000000, 0.0065519900000000 ] - [ -0.0022793900000000, 0.0000717100000000, -0.0032300600000000 ] - [ 0.0047453700000000, -0.0126256000000000, -0.0238254800000000 ] - [ 0.0000902400000000, 0.0000184200000000, 0.0013006900000000 ] - [ -0.0005530600000000, -0.0003219000000000, 0.0021321300000000 ] - [ 0.0042390800000000, -0.0030542500000000, -0.0012146400000000 ] - [ -0.0017765400000000, -0.0020885600000000, -0.0043631200000000 ] - [ 0.0008925900000000, -0.0005225400000000, 0.0019022800000000 ] - [ -0.0003743100000000, -0.0011292400000000, 0.0031059400000000 ] - [ 0.0000920800000000, -0.0012040500000000, -0.0035200500000000 ] - [ 0.0003084100000000, 0.0008290400000000, 0.0032265600000000 ] - [ 0.0000220900000000, 0.0011046100000000, -0.0005892100000000 ] - [ 0.0002807700000000, 0.0003354800000000, 0.0023866600000000 ] - [ 0.0001176500000000, -0.0004522100000000, 0.0023132300000000 ] - [ -0.0001561700000000, 0.0015648600000000, -0.0020044500000000 ] - [ -0.0005028100000000, 0.0008849400000000, 0.0021317000000000 ] - [ -0.0047513300000000, 0.0003377600000000, -0.0190169500000000 ] - [ 0.0011321400000000, 0.0000881800000000, -0.0048279900000000 ] - [ -0.0003285000000000, -0.0001370200000000, 0.0062577000000000 ] - [ -0.0002776300000000, 0.0004659600000000, 0.0011415900000000 ] - [ 0.0007876300000000, 0.0000848000000000, 0.0032848900000000 ] - [ 0.0000113200000000, -0.0000648600000000, 0.0013594100000000 ] - [ -0.0050508800000000, -0.0037212200000000, -0.0144464100000000 ] - [ -0.0009138800000000, 0.0000935500000000, 0.0033935500000000 ] - [ 0.0018401100000000, -0.0055913400000000, 0.0062292200000000 ] - [ 0.0057297700000000, 0.0025046000000000, -0.0045596600000000 ] - [ -0.0098905400000000, -0.0002278700000000, -0.0010139200000000 ] - [ -0.0007047000000000, 0.0002012100000000, 0.0019705600000000 ] - [ 0.0004049300000000, -0.0002326100000000, 0.0017747600000000 ] - [ 0.0012923800000000, -0.0004111100000000, -0.0014782600000000 ] - [ 0.0000248900000000, -0.0070048900000000, -0.0052066700000000 ] - [ -0.0023851300000000, -0.0001149700000000, 0.0031339000000000 ] - [ 0.0022147200000000, -0.0008429300000000, 0.0030397900000000 ] - [ -0.0006038400000000, -0.0039963100000000, -0.0095080500000000 ] - [ -0.0030266300000000, 0.0033870200000000, 0.0035105400000000 ] - [ 0.0002613600000000, -0.0003891600000000, 0.0005878800000000 ] - [ 0.0002166600000000, -0.0001952500000000, 0.0021820900000000 ] - [ 0.0005231600000000, -0.0004339500000000, 0.0004875100000000 ] - [ -0.0025535900000000, -0.0028096400000000, -0.0063543500000000 ] - [ -0.0001912200000000, -0.0003458100000000, 0.0021290900000000 ] - [ 0.0032641700000000, -0.0013096200000000, 0.0052259700000000 ] - [ -0.0008567200000000, -0.0103677700000000, -0.0062579100000000 ] - [ -0.0002995800000000, 0.0013538000000000, 0.0021330900000000 ] - [ 0.0019392000000000, 0.0043330300000000, 0.0006558200000000 ] - [ -0.0000604700000000, -0.0009992700000000, 0.0020049500000000 ] - [ -0.0001745100000000, 0.0021512100000000, 0.0020673700000000 ] - [ -0.0051979200000000, 0.0012144100000000, -0.0013892900000000 ] - [ 0.0006471300000000, -0.0017318400000000, 0.0035990000000000 ] - [ 0.0006698700000000, -0.0000340600000000, -0.0010576100000000 ] - [ 0.0115669300000000, 0.0199140900000000, 0.0849880800000000 ] - [ 0.0007488400000000, -0.0009009700000000, -0.0005999700000000 ] - [ -0.0010471000000000, 0.0011902300000000, -0.0019400200000000 ] - [ 0.0000550700000000, -0.0003685800000000, -0.0032625700000000 ] - [ 0.0026329600000000, 0.0032330900000000, -0.0028955600000000 ] - [ 0.0002749000000000, 0.0000201500000000, 0.0056191300000000 ] - [ -0.0000221000000000, 0.0001386200000000, -0.0040579000000000 ] - [ -0.0016175800000000, 0.0002430100000000, -0.0014108100000000 ]