# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b83e6361-c142-48e4-b2fe-d220e975a3e4/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 LiTi2(PO4)3 / R-3c (167) / materials id 18640](https://mdr.nims.go.jp/datasets/ab03ea95-d55d-4dc2-a906-f75c21110bff) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.276725440000004, 2.469168586666664, 6.919384879999993 ] # a - [ -4.276725439999995, 2.469168586666664, 6.919384879999993 ] # b - [ 0.000000000000004, -4.938337173333336, 6.919384879999993 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.376655280000000, 0.002976710000002, 0.189136940000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.766569200000000, 0.415036870000001, 0.555994870000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.415036870000000, 0.555994870000001, 0.766569200000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.555994870000000, 0.766569200000001, 0.415036870000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.944005130000000, 0.084963130000001, 0.733430800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.084963130000000, 0.733430800000000, 0.944005130000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.733430800000000, 0.944005130000001, 0.084963130000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.233430800000000, 0.584963140000000, 0.444005140000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.584963140000000, 0.444005140000000, 0.233430800000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.444005140000000, 0.233430800000000, 0.584963140000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.623344730000000, 0.997023300000002, 0.810863060000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.189136940000000, 0.376655280000003, 0.002976710000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.002976710000000, 0.189136940000003, 0.376655280000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.497023300000000, 0.123344730000003, 0.310863060000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.310863060000000, 0.497023300000003, 0.123344730000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.123344730000000, 0.310863060000003, 0.497023300000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.810863060000000, 0.623344730000001, 0.997023300000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.915036870000000, 0.266569200000000, 0.055994860000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.997023300000000, 0.810863060000001, 0.623344730000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.502976710000000, 0.876655280000001, 0.689136940000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.689136940000000, 0.502976710000001, 0.876655280000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.876655280000000, 0.689136940000001, 0.502976710000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.266569200000000, 0.055994860000000, 0.915036870000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.055994860000000, 0.915036870000000, 0.266569200000000 ] mass: 15.999400 - symbol: P # 27 coordinates: [ 0.250000000000000, 0.540874430000001, 0.959125570000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.040874430000000, 0.749999990000000, 0.459125570000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.750000000000000, 0.459125560000000, 0.040874430000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.459125570000000, 0.040874420000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.959125570000000, 0.250000000000001, 0.540874430000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.540874430000000, 0.959125570000001, 0.250000000000000 ] mass: 30.973762 - symbol: Ti # 33 coordinates: [ 0.140578390000000, 0.140578400000003, 0.140578390000000 ] mass: 47.867000 - symbol: Ti # 34 coordinates: [ 0.640578390000000, 0.640578400000001, 0.640578390000000 ] mass: 47.867000 - symbol: Ti # 35 coordinates: [ 0.859421600000000, 0.859421610000002, 0.859421600000000 ] mass: 47.867000 - symbol: Ti # 36 coordinates: [ 0.359421600000000, 0.359421610000000, 0.359421600000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.116911877326406, 0.067499103773900, 0.048173839020981 ] # a* - [ -0.116911877326406, 0.067499103773900, 0.048173839020982 ] # b* - [ 0.000000000000000, -0.134998207547799, 0.048173839020981 ] # c*unit_cell: lattice: - [ 8.553450880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.276725440000000, 7.407505760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.758154640000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.520398970000000, 0.667119370000000, 0.856256310000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.520702220000000, 0.689872110000000, 0.245866980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.169169890000000, 0.479297780000000, 0.245866980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.310127890000000, 0.830830110000000, 0.245866980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.689872110000000, 0.520702220000000, 0.254133020000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.830830110000000, 0.310127890000000, 0.254133020000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.479297780000000, 0.169169890000000, 0.254133020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.145964440000000, 0.643461220000000, 0.087466360000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.497496780000000, 0.854035560000000, 0.087466360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.356538780000000, 0.502503220000000, 0.087466360000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.146267700000000, 0.666213970000000, 0.477077030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.332880630000000, 0.853279600000000, 0.856256310000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.146720400000000, 0.479601030000000, 0.856256310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.519946270000000, 0.666213970000000, 0.977077030000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333786030000000, 0.853732300000000, 0.977077030000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.146267700000000, 0.480053730000000, 0.977077030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.333786030000000, 0.480053730000000, 0.477077030000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.835836560000000, 0.023205450000000, 0.079200310000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.519946270000000, 0.853732300000000, 0.477077030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.146720400000000, 0.667119370000000, 0.356256310000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.332880630000000, 0.479601030000000, 0.356256310000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.520398970000000, 0.853279600000000, 0.356256310000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.187368890000000, 0.164163440000000, 0.079200310000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.976794550000000, 0.812631110000000, 0.079200310000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.187065630000000, 0.000452700000000, 0.189589640000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.187368890000000, 0.023205450000000, 0.579200310000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.835836560000000, 0.812631110000000, 0.579200310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.976794550000000, 0.164163440000000, 0.579200310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.356538780000000, 0.854035560000000, 0.587466360000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.497496780000000, 0.643461220000000, 0.587466360000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.145964440000000, 0.502503220000000, 0.587466360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.812631110000000, 0.976794550000000, 0.420799690000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.164163440000000, 0.187368890000000, 0.420799690000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.023205450000000, 0.835836560000000, 0.420799690000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.812934370000000, 0.999547300000000, 0.810410360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.999547300000000, 0.186612930000000, 0.189589640000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.813387070000000, 0.812934370000000, 0.189589640000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.186612930000000, 0.999547300000000, 0.310410360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.000452700000000, 0.187065630000000, 0.310410360000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.812934370000000, 0.813387070000000, 0.310410360000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.000452700000000, 0.813387070000000, 0.810410360000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.502503220000000, 0.356538780000000, 0.412533640000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 49 coordinates: [ 0.186612930000000, 0.187065630000000, 0.810410360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.813387070000000, 0.000452700000000, 0.689589640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.999547300000000, 0.812934370000000, 0.689589640000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.187065630000000, 0.186612930000000, 0.689589640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.854035560000000, 0.497496780000000, 0.412533640000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.643461220000000, 0.145964440000000, 0.412533640000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.853732300000000, 0.333786030000000, 0.522922970000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.854035560000000, 0.356538780000000, 0.912533640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.502503220000000, 0.145964440000000, 0.912533640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.643461220000000, 0.497496780000000, 0.912533640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.023205450000000, 0.187368890000000, 0.920799690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.164163440000000, 0.976794550000000, 0.920799690000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.812631110000000, 0.835836560000000, 0.920799690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.479297780000000, 0.310127890000000, 0.754133020000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.830830110000000, 0.520702220000000, 0.754133020000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.689872110000000, 0.169169890000000, 0.754133020000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.479601030000000, 0.332880630000000, 0.143743690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.666213970000000, 0.519946270000000, 0.522922970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.480053730000000, 0.146267700000000, 0.522922970000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.853279600000000, 0.332880630000000, 0.643743690000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.667119370000000, 0.520398970000000, 0.643743690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.479601030000000, 0.146720400000000, 0.643743690000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.667119370000000, 0.146720400000000, 0.143743690000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.169169890000000, 0.689872110000000, 0.745866980000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 73 coordinates: [ 0.853279600000000, 0.520398970000000, 0.143743690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.480053730000000, 0.333786030000000, 0.022922970000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 75 coordinates: [ 0.666213970000000, 0.146267700000000, 0.022922970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 76 coordinates: [ 0.853732300000000, 0.519946270000000, 0.022922970000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 77 coordinates: [ 0.520702220000000, 0.830830110000000, 0.745866980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.310127890000000, 0.479297780000000, 0.745866980000000 ] mass: 15.999400 reduced_to: 30 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.290874430000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.957541100000000, 0.624207760000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 80 - symbol: P # 81 coordinates: [ 0.666666670000000, 0.042458900000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.375792240000000, 0.333333330000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 83 coordinates: [ 0.709125570000000, 0.709125570000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 83 - symbol: P # 84 coordinates: [ 0.290874430000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 84 - symbol: P # 85 coordinates: [ 0.666666670000000, 0.624207760000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 86 coordinates: [ 0.624207760000000, 0.957541100000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 80 - symbol: P # 87 coordinates: [ 0.333333330000000, 0.375792240000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 88 coordinates: [ 0.042458900000000, 0.666666670000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 89 coordinates: [ 0.375792240000000, 0.042458900000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 83 - symbol: P # 90 coordinates: [ 0.957541100000000, 0.333333330000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 84 - symbol: P # 91 coordinates: [ 0.333333330000000, 0.957541100000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 92 coordinates: [ 0.290874430000000, 0.290874430000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 80 - symbol: P # 93 coordinates: [ 0.000000000000000, 0.709125570000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 94 coordinates: [ 0.709125570000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 95 coordinates: [ 0.042458900000000, 0.375792240000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 83 - symbol: P # 96 coordinates: [ 0.624207760000000, 0.666666670000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 84 - symbol: Ti # 97 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807245060000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.333333330000000, 0.666666670000000, 0.307245060000000 ] mass: 47.867000 reduced_to: 98 - symbol: Ti # 99 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526088270000000 ] mass: 47.867000 reduced_to: 99 - symbol: Ti # 100 coordinates: [ 0.333333330000000, 0.666666670000000, 0.026088270000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140578400000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 102 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640578400000000 ] mass: 47.867000 reduced_to: 98 - symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859421600000000 ] mass: 47.867000 reduced_to: 99 - symbol: Ti # 104 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359421600000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 105 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473911730000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 106 coordinates: [ 0.666666670000000, 0.333333330000000, 0.973911730000000 ] mass: 47.867000 reduced_to: 98 - symbol: Ti # 107 coordinates: [ 0.666666670000000, 0.333333330000000, 0.192754940000000 ] mass: 47.867000 reduced_to: 99 - symbol: Ti # 108 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692754940000000 ] mass: 47.867000 reduced_to: 100supercell: lattice: - [ 8.553450880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.276725440000000, 7.407505760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.758154640000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.520398970000000, 0.667119370000000, 0.856256310000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.520702220000000, 0.689872110000000, 0.245866980000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.169169890000000, 0.479297780000000, 0.245866980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.310127890000000, 0.830830110000000, 0.245866980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.689872110000000, 0.520702220000000, 0.254133020000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.830830110000000, 0.310127890000000, 0.254133020000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.479297780000000, 0.169169890000000, 0.254133020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.145964440000000, 0.643461220000000, 0.087466360000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.497496780000000, 0.854035560000000, 0.087466360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.356538780000000, 0.502503220000000, 0.087466360000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.146267700000000, 0.666213970000000, 0.477077030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.332880630000000, 0.853279600000000, 0.856256310000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.146720400000000, 0.479601030000000, 0.856256310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.519946270000000, 0.666213970000000, 0.977077030000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333786030000000, 0.853732300000000, 0.977077030000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.146267700000000, 0.480053730000000, 0.977077030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.333786030000000, 0.480053730000000, 0.477077030000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.835836560000000, 0.023205450000000, 0.079200310000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.519946270000000, 0.853732300000000, 0.477077030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.146720400000000, 0.667119370000000, 0.356256310000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.332880630000000, 0.479601030000000, 0.356256310000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.520398970000000, 0.853279600000000, 0.356256310000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.187368890000000, 0.164163440000000, 0.079200310000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.976794550000000, 0.812631110000000, 0.079200310000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.187065630000000, 0.000452700000000, 0.189589640000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.187368890000000, 0.023205450000000, 0.579200310000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.835836560000000, 0.812631110000000, 0.579200310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.976794550000000, 0.164163440000000, 0.579200310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.356538780000000, 0.854035560000000, 0.587466360000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.497496780000000, 0.643461220000000, 0.587466360000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.145964440000000, 0.502503220000000, 0.587466360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.812631110000000, 0.976794550000000, 0.420799690000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.164163440000000, 0.187368890000000, 0.420799690000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.023205450000000, 0.835836560000000, 0.420799690000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.812934370000000, 0.999547300000000, 0.810410360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.999547300000000, 0.186612930000000, 0.189589640000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.813387070000000, 0.812934370000000, 0.189589640000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.186612930000000, 0.999547300000000, 0.310410360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.000452700000000, 0.187065630000000, 0.310410360000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.812934370000000, 0.813387070000000, 0.310410360000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.000452700000000, 0.813387070000000, 0.810410360000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.502503220000000, 0.356538780000000, 0.412533640000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 49 coordinates: [ 0.186612930000000, 0.187065630000000, 0.810410360000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.813387070000000, 0.000452700000000, 0.689589640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.999547300000000, 0.812934370000000, 0.689589640000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.187065630000000, 0.186612930000000, 0.689589640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.854035560000000, 0.497496780000000, 0.412533640000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.643461220000000, 0.145964440000000, 0.412533640000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.853732300000000, 0.333786030000000, 0.522922970000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.854035560000000, 0.356538780000000, 0.912533640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.502503220000000, 0.145964440000000, 0.912533640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.643461220000000, 0.497496780000000, 0.912533640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.023205450000000, 0.187368890000000, 0.920799690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.164163440000000, 0.976794550000000, 0.920799690000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.812631110000000, 0.835836560000000, 0.920799690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.479297780000000, 0.310127890000000, 0.754133020000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.830830110000000, 0.520702220000000, 0.754133020000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.689872110000000, 0.169169890000000, 0.754133020000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.479601030000000, 0.332880630000000, 0.143743690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.666213970000000, 0.519946270000000, 0.522922970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.480053730000000, 0.146267700000000, 0.522922970000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.853279600000000, 0.332880630000000, 0.643743690000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.667119370000000, 0.520398970000000, 0.643743690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.479601030000000, 0.146720400000000, 0.643743690000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.667119370000000, 0.146720400000000, 0.143743690000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.169169890000000, 0.689872110000000, 0.745866980000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 73 coordinates: [ 0.853279600000000, 0.520398970000000, 0.143743690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.480053730000000, 0.333786030000000, 0.022922970000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 75 coordinates: [ 0.666213970000000, 0.146267700000000, 0.022922970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 76 coordinates: [ 0.853732300000000, 0.519946270000000, 0.022922970000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 77 coordinates: [ 0.520702220000000, 0.830830110000000, 0.745866980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.310127890000000, 0.479297780000000, 0.745866980000000 ] mass: 15.999400 reduced_to: 30 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.290874430000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.957541100000000, 0.624207760000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 80 - symbol: P # 81 coordinates: [ 0.666666670000000, 0.042458900000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.375792240000000, 0.333333330000000, 0.083333330000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 83 coordinates: [ 0.709125570000000, 0.709125570000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 83 - symbol: P # 84 coordinates: [ 0.290874430000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 84 - symbol: P # 85 coordinates: [ 0.666666670000000, 0.624207760000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 86 coordinates: [ 0.624207760000000, 0.957541100000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 80 - symbol: P # 87 coordinates: [ 0.333333330000000, 0.375792240000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 88 coordinates: [ 0.042458900000000, 0.666666670000000, 0.416666670000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 89 coordinates: [ 0.375792240000000, 0.042458900000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 83 - symbol: P # 90 coordinates: [ 0.957541100000000, 0.333333330000000, 0.583333330000000 ] mass: 30.973762 reduced_to: 84 - symbol: P # 91 coordinates: [ 0.333333330000000, 0.957541100000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 92 coordinates: [ 0.290874430000000, 0.290874430000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 80 - symbol: P # 93 coordinates: [ 0.000000000000000, 0.709125570000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 94 coordinates: [ 0.709125570000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 82 - symbol: P # 95 coordinates: [ 0.042458900000000, 0.375792240000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 83 - symbol: P # 96 coordinates: [ 0.624207760000000, 0.666666670000000, 0.916666670000000 ] mass: 30.973762 reduced_to: 84 - symbol: Ti # 97 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807245060000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.333333330000000, 0.666666670000000, 0.307245060000000 ] mass: 47.867000 reduced_to: 98 - symbol: Ti # 99 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526088270000000 ] mass: 47.867000 reduced_to: 99 - symbol: Ti # 100 coordinates: [ 0.333333330000000, 0.666666670000000, 0.026088270000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140578400000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 102 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640578400000000 ] mass: 47.867000 reduced_to: 98 - symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859421600000000 ] mass: 47.867000 reduced_to: 99 - symbol: Ti # 104 coordinates: [ 0.000000000000000, 0.000000000000000, 0.359421600000000 ] mass: 47.867000 reduced_to: 100 - symbol: Ti # 105 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473911730000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 106 coordinates: [ 0.666666670000000, 0.333333330000000, 0.973911730000000 ] mass: 47.867000 reduced_to: 98 - symbol: Ti # 107 coordinates: [ 0.666666670000000, 0.333333330000000, 0.192754940000000 ] mass: 47.867000 reduced_to: 99 - symbol: Ti # 108 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692754940000000 ] mass: 47.867000 reduced_to: 100displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0057808600000000, 0.0000006700000000, 0.0000016200000000 ] - [ 0.0001362400000000, 0.0001970300000000, 0.0000005500000000 ] - [ 0.0000072100000000, 0.0000001300000000, 0.0000003800000000 ] - [ -0.0000026300000000, -0.0000001400000000, 0.0000001200000000 ] - [ 0.0000075900000000, -0.0000000100000000, -0.0000009600000000 ] - [ 0.0001363100000000, 0.0001985300000000, -0.0000011800000000 ] - [ -0.0016246800000000, -0.0003640600000000, -0.0010857100000000 ] - [ -0.0000231800000000, -0.0000031900000000, 0.0000521900000000 ] - [ 0.0000321000000000, 0.0000941500000000, -0.0000185600000000 ] - [ -0.0000883800000000, -0.0000185200000000, -0.0000087600000000 ] - [ -0.0000413200000000, 0.0000252700000000, -0.0000391800000000 ] - [ -0.0000826900000000, 0.0000787400000000, 0.0000465000000000 ] - [ -0.0001170300000000, 0.0001263200000000, -0.0000398700000000 ] - [ -0.0008056600000000, 0.0003929900000000, -0.0000272900000000 ] - [ -0.0022156700000000, -0.0016402100000000, -0.0003652100000000 ] - [ 0.0002466200000000, -0.0017119600000000, 0.0003482000000000 ] - [ 0.0000088800000000, -0.0000042600000000, 0.0000118600000000 ] - [ -0.0024250900000000, 0.0019634100000000, 0.0019999800000000 ] - [ 0.0000111500000000, 0.0015143100000000, -0.0009400500000000 ] - [ -0.0022319900000000, -0.0010019000000000, 0.0005964500000000 ] - [ -0.0030725500000000, 0.0021622800000000, -0.0010593200000000 ] - [ 0.0000922100000000, 0.0013361600000000, 0.0005172700000000 ] - [ -0.0000021200000000, 0.0000126200000000, 0.0000159100000000 ] - [ 0.0003028800000000, 0.0000769000000000, 0.0067868300000000 ] - [ -0.0000124500000000, -0.0000085200000000, 0.0000158300000000 ] - [ 0.0000086100000000, 0.0000059400000000, -0.0000161600000000 ] - [ -0.0000127800000000, 0.0000064800000000, -0.0000172200000000 ] - [ -0.0000099700000000, -0.0000181300000000, -0.0000191700000000 ] - [ 0.0021752300000000, -0.0013436100000000, -0.0040940400000000 ] - [ 0.0024174300000000, 0.0009365400000000, -0.0025996400000000 ] - [ 0.0004073400000000, 0.0001050800000000, -0.0001368400000000 ] - [ -0.0000337900000000, 0.0000174300000000, 0.0000204400000000 ] - [ 0.0000406900000000, 0.0000166200000000, 0.0000076800000000 ] - [ 0.0000037700000000, -0.0000391100000000, 0.0000061900000000 ] - [ 0.0000328600000000, -0.0000206200000000, -0.0000117500000000 ] - [ -0.0000367700000000, -0.0000211500000000, -0.0000147900000000 ] - [ -0.0000004200000000, 0.0000429700000000, -0.0000129500000000 ] - [ 0.0000314800000000, -0.0000233200000000, -0.0000035700000000 ] - [ -0.0000298400000000, -0.0000233000000000, -0.0000162600000000 ] - [ 0.0000013300000000, 0.0000451800000000, -0.0000171500000000 ] - [ 0.0004196500000000, 0.0000963500000000, -0.0001158900000000 ] - [ 0.0006417100000000, 0.0001805600000000, 0.0001944200000000 ] - [ 0.0006107500000000, -0.0000484500000000, -0.0000937800000000 ] - [ 0.0000421300000000, -0.0000100100000000, -0.0001242200000000 ] - [ -0.0000058900000000, -0.0000510700000000, 0.0001173100000000 ] - [ -0.0000111300000000, 0.0000493400000000, 0.0000518300000000 ] - [ 0.0006440200000000, 0.0001983600000000, 0.0002206100000000 ] - [ 0.0000310000000000, 0.0000201000000000, 0.0000103300000000 ] - [ 0.0005988500000000, -0.0000565500000000, -0.0000713200000000 ] - [ 0.0000654200000000, -0.0000009400000000, -0.0001540300000000 ] - [ -0.0000252200000000, -0.0000351600000000, 0.0000884000000000 ] - [ -0.0000148500000000, 0.0000241900000000, 0.0000222700000000 ] - [ 0.0000026600000000, -0.0000353200000000, 0.0000115400000000 ] - [ -0.0000379300000000, 0.0000199800000000, 0.0000105900000000 ] - [ -0.0000074100000000, 0.0000054800000000, -0.0000111000000000 ] - [ -0.0008934400000000, 0.0004323200000000, 0.0000033600000000 ] - [ -0.0021457900000000, -0.0016039800000000, -0.0003330400000000 ] - [ 0.0002466500000000, -0.0018016400000000, 0.0003775000000000 ] - [ 0.0024539100000000, 0.0009210500000000, -0.0026478300000000 ] - [ 0.0003822000000000, 0.0000260100000000, 0.0067039000000000 ] - [ 0.0021220400000000, -0.0013000400000000, -0.0041510900000000 ] - [ 0.0000415600000000, -0.0000448400000000, 0.0000343000000000 ] - [ -0.0000359800000000, 0.0000604000000000, -0.0000376200000000 ] - [ -0.0000847000000000, 0.0000584400000000, -0.0000269000000000 ] - [ -0.0015990100000000, -0.0003671700000000, -0.0010618000000000 ] - [ -0.0000007900000000, -0.0000097100000000, -0.0000110200000000 ] - [ 0.0000063800000000, 0.0000020100000000, -0.0000080500000000 ] - [ -0.0000161600000000, -0.0000038200000000, 0.0000149600000000 ] - [ 0.0000092600000000, -0.0000129800000000, 0.0000161000000000 ] - [ -0.0000028700000000, 0.0000119900000000, 0.0000164900000000 ] - [ -0.0024254100000000, 0.0019777100000000, 0.0020126800000000 ] - [ -0.0000225700000000, 0.0001218000000000, 0.0000681100000000 ] - [ -0.0000043800000000, 0.0014921400000000, -0.0009155000000000 ] - [ -0.0022093100000000, -0.0010017600000000, 0.0005589300000000 ] - [ -0.0030696000000000, 0.0021541300000000, -0.0010889600000000 ] - [ 0.0000911300000000, 0.0012972500000000, 0.0004817200000000 ] - [ -0.0001107900000000, 0.0000537100000000, -0.0000173600000000 ] - [ -0.0001069800000000, 0.0000572800000000, -0.0000172200000000 ] - [ 0.0001015600000000, -0.0001705200000000, -0.0001854500000000 ] - [ 0.0012367700000000, -0.0042899000000000, 0.0010315700000000 ] - [ 0.0103226300000000, -0.0010716800000000, -0.0024830000000000 ] - [ 0.0029856900000000, 0.0051755100000000, 0.0015158800000000 ] - [ 0.0000758200000000, 0.0001151200000000, -0.0001191300000000 ] - [ 0.0003273700000000, -0.0000064900000000, 0.0003018400000000 ] - [ -0.0000030600000000, 0.0000065800000000, 0.0000024700000000 ] - [ 0.0000130900000000, -0.0000018800000000, -0.0000074200000000 ] - [ -0.0000008000000000, 0.0000023500000000, -0.0000002500000000 ] - [ 0.0000026500000000, -0.0000075000000000, 0.0000009400000000 ] - [ 0.0000059300000000, 0.0000036300000000, -0.0000031700000000 ] - [ -0.0000006200000000, -0.0000062000000000, 0.0000040300000000 ] - [ 0.0103577300000000, -0.0010813100000000, -0.0025586800000000 ] - [ 0.0000741400000000, 0.0001111400000000, -0.0001184600000000 ] - [ 0.0000979200000000, -0.0001678400000000, -0.0001862700000000 ] - [ 0.0003358800000000, -0.0000063300000000, 0.0003045800000000 ] - [ 0.0012703200000000, -0.0043208600000000, 0.0010121600000000 ] - [ 0.0030163800000000, 0.0051832500000000, 0.0014798000000000 ] - [ 0.0012745600000000, -0.0016968600000000, 0.0000485100000000 ] - [ 0.0000489900000000, 0.0000066000000000, 0.0000561800000000 ] - [ 0.0000060400000000, -0.0000013200000000, -0.0000470100000000 ] - [ 0.0036210200000000, -0.0009799600000000, -0.0000370100000000 ] - [ -0.0114530000000000, -0.0001099500000000, 0.0000068000000000 ] - [ -0.0001015600000000, 0.0000220000000000, 0.0000475300000000 ] - [ -0.0114851100000000, -0.0001002000000000, -0.0000066900000000 ] - [ -0.0001009000000000, 0.0000229200000000, -0.0000482200000000 ] - [ 0.0000015700000000, 0.0000013700000000, 0.0000474700000000 ] - [ 0.0036212600000000, -0.0009374600000000, 0.0000365400000000 ] - [ 0.0012721300000000, -0.0016903700000000, -0.0000509000000000 ] - [ 0.0000464400000000, 0.0000052800000000, -0.0000556100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0263651800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001520100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008701000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009627600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008691000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001495200000000 ] - [ -0.0015522100000000, -0.0014719100000000, -0.0002540800000000 ] - [ 0.0010828100000000, 0.0002439000000000, -0.0009722800000000 ] - [ -0.0003301800000000, -0.0010596900000000, -0.0009722800000000 ] - [ -0.0007526300000000, 0.0008157900000000, -0.0009722800000000 ] - [ 0.0002434100000000, -0.0000509800000000, -0.0008402200000000 ] - [ -0.0001658600000000, -0.0001853000000000, -0.0008402200000000 ] - [ -0.0000775500000000, 0.0002362900000000, -0.0008402200000000 ] - [ -0.0037489600000000, 0.0009579100000000, 0.0024186100000000 ] - [ 0.0027040500000000, 0.0027677400000000, 0.0024186100000000 ] - [ 0.0010449100000000, -0.0037256500000000, 0.0024186100000000 ] - [ -0.0009044200000000, 0.0000996500000000, -0.0013930100000000 ] - [ 0.0020508200000000, -0.0006083000000000, -0.0002540800000000 ] - [ -0.0004986100000000, 0.0020802100000000, -0.0002540800000000 ] - [ -0.0036127800000000, -0.0009760500000000, 0.0043907900000000 ] - [ 0.0026516700000000, -0.0026407400000000, 0.0043907900000000 ] - [ 0.0009611100000000, 0.0036167900000000, 0.0043907900000000 ] - [ 0.0003659100000000, -0.0008330800000000, -0.0013930100000000 ] - [ 0.0058431400000000, -0.0004992000000000, 0.0002046900000000 ] - [ 0.0005385100000000, 0.0007334200000000, -0.0013930100000000 ] - [ 0.0008941700000000, 0.0001126700000000, -0.0013944800000000 ] - [ -0.0005446600000000, 0.0007180400000000, -0.0013944800000000 ] - [ -0.0003495100000000, -0.0008307100000000, -0.0013944800000000 ] - [ -0.0033538900000000, -0.0048107100000000, 0.0002046900000000 ] - [ -0.0024892500000000, 0.0053099100000000, 0.0002046900000000 ] - [ -0.0024223000000000, 0.0000703900000000, -0.0028704700000000 ] - [ 0.0008103300000000, 0.0000489900000000, -0.0010999700000000 ] - [ -0.0003627400000000, -0.0007262600000000, -0.0010999700000000 ] - [ -0.0004475900000000, 0.0006772700000000, -0.0010999700000000 ] - [ 0.0004115200000000, -0.0006987900000000, -0.0010637200000000 ] - [ -0.0008109300000000, -0.0000069900000000, -0.0010637200000000 ] - [ 0.0003994100000000, 0.0007057800000000, -0.0010637200000000 ] - [ 0.0008634500000000, 0.0000083600000000, -0.0011264400000000 ] - [ -0.0004244900000000, -0.0007519500000000, -0.0011264400000000 ] - [ -0.0004389600000000, 0.0007435900000000, -0.0011264400000000 ] - [ -0.0023941200000000, 0.0000637000000000, -0.0028294100000000 ] - [ 0.0011501900000000, -0.0021329700000000, -0.0028704700000000 ] - [ 0.0012721100000000, 0.0020625800000000, -0.0028704700000000 ] - [ 0.0007937000000000, 0.0000622400000000, -0.0016373200000000 ] - [ -0.0004507600000000, 0.0006562400000000, -0.0016373200000000 ] - [ -0.0003429500000000, -0.0007184900000000, -0.0016373200000000 ] - [ 0.0011419000000000, -0.0021052200000000, -0.0028294100000000 ] - [ -0.0007574300000000, 0.0000342000000000, -0.0010377000000000 ] - [ 0.0012522200000000, 0.0020415200000000, -0.0028294100000000 ] - [ 0.0008207800000000, 0.0000696400000000, -0.0016757300000000 ] - [ -0.0004707000000000, 0.0006760000000000, -0.0016757300000000 ] - [ -0.0003500800000000, -0.0007456400000000, -0.0016757300000000 ] - [ 0.0004083400000000, 0.0006388500000000, -0.0010377000000000 ] - [ 0.0003490900000000, -0.0006730600000000, -0.0010377000000000 ] - [ -0.0009304200000000, 0.0001083300000000, -0.0014311300000000 ] - [ -0.0037970700000000, 0.0009960600000000, 0.0024395300000000 ] - [ 0.0027611400000000, 0.0027903300000000, 0.0024395300000000 ] - [ 0.0010359200000000, -0.0037863800000000, 0.0024395300000000 ] - [ -0.0024585900000000, 0.0053498500000000, 0.0000378800000000 ] - [ 0.0058624000000000, -0.0005457200000000, 0.0000378800000000 ] - [ -0.0034038100000000, -0.0048041300000000, 0.0000378800000000 ] - [ 0.0011337600000000, 0.0002025000000000, -0.0009958300000000 ] - [ -0.0003915100000000, -0.0010831100000000, -0.0009958300000000 ] - [ -0.0007422400000000, 0.0008806100000000, -0.0009958300000000 ] - [ -0.0015231000000000, -0.0014803200000000, -0.0002114300000000 ] - [ 0.0003713900000000, -0.0008599400000000, -0.0014311300000000 ] - [ 0.0005590300000000, 0.0007516000000000, -0.0014311300000000 ] - [ 0.0008605700000000, 0.0001047900000000, -0.0013499900000000 ] - [ -0.0005210300000000, 0.0006928900000000, -0.0013499900000000 ] - [ -0.0003395400000000, -0.0007976700000000, -0.0013499900000000 ] - [ 0.0020435500000000, -0.0005788800000000, -0.0002114300000000 ] - [ -0.0001204400000000, -0.0001436500000000, -0.0008191400000000 ] - [ -0.0005204500000000, 0.0020592100000000, -0.0002114300000000 ] - [ -0.0035869700000000, -0.0009677100000000, 0.0043574400000000 ] - [ 0.0026315400000000, -0.0026225600000000, 0.0043574400000000 ] - [ 0.0009554300000000, 0.0035902600000000, 0.0043574400000000 ] - [ -0.0000641800000000, 0.0001761200000000, -0.0008191400000000 ] - [ 0.0001846200000000, -0.0000324800000000, -0.0008191400000000 ] - [ -0.0000777900000000, 0.0015939800000000, 0.0033214300000000 ] - [ 0.0047803600000000, -0.0090694700000000, -0.0042923600000000 ] - [ -0.0102445700000000, 0.0003948200000000, -0.0042923600000000 ] - [ 0.0054642100000000, 0.0086746500000000, -0.0042923600000000 ] - [ -0.0013415300000000, -0.0008643600000000, 0.0033214300000000 ] - [ 0.0014193300000000, -0.0007296200000000, 0.0033214300000000 ] - [ 0.0008185300000000, 0.0005484200000000, 0.0023328000000000 ] - [ -0.0008766800000000, 0.0004438400000000, 0.0023319000000000 ] - [ 0.0008227200000000, 0.0005373100000000, 0.0023319000000000 ] - [ 0.0000539600000000, -0.0009811500000000, 0.0023319000000000 ] - [ -0.0008842100000000, 0.0004346600000000, 0.0023328000000000 ] - [ 0.0000656800000000, -0.0009830800000000, 0.0023328000000000 ] - [ -0.0102572600000000, 0.0004057000000000, -0.0042807000000000 ] - [ -0.0013362900000000, -0.0008516700000000, 0.0033177900000000 ] - [ -0.0000694200000000, 0.0015831000000000, 0.0033177900000000 ] - [ 0.0014057100000000, -0.0007314300000000, 0.0033177900000000 ] - [ 0.0047772900000000, -0.0090858900000000, -0.0042807000000000 ] - [ 0.0054799700000000, 0.0086802000000000, -0.0042807000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014228200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032706800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033874700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107037400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0207228500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037439900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0203748600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036555500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034824200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0105964600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013110900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031608500000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016068100000000, -0.0024284000000000, -0.0015379300000000 ] - [ 0.0000543900000000, -0.0000015400000000, -0.0008042200000000 ] - [ -0.0000014600000000, 0.0000018000000000, -0.0009159100000000 ] - [ -0.0000041100000000, -0.0000046000000000, -0.0008735800000000 ] - [ 0.0004103800000000, -0.0000564300000000, -0.0023980300000000 ] - [ -0.0022088800000000, 0.0026446000000000, 0.0035900900000000 ] - [ -0.2450008100000000, 0.0041785600000000, -0.2101043500000000 ] - [ -0.0008111500000000, 0.0000005100000000, 0.0010343600000000 ] - [ 0.0003926700000000, 0.0006980000000000, 0.0010296600000000 ] - [ 0.0003973000000000, -0.0006974900000000, 0.0010249200000000 ] - [ -0.0003461400000000, 0.0006844000000000, 0.0010812700000000 ] - [ 0.0007592500000000, -0.0000421500000000, 0.0010609300000000 ] - [ -0.0004136100000000, -0.0006485500000000, 0.0010650200000000 ] - [ -0.0000623800000000, 0.0000244000000000, 0.0002841400000000 ] - [ -0.0008727800000000, -0.0001561800000000, 0.0006661400000000 ] - [ -0.0008810300000000, -0.0004422100000000, 0.0010478400000000 ] - [ 0.0009800800000000, -0.0000963700000000, 0.0014983100000000 ] - [ 0.0207738700000000, -0.0221493300000000, -0.0146924700000000 ] - [ 0.0209328300000000, 0.0220337500000000, -0.0141809400000000 ] - [ -0.0138324400000000, 0.0002356300000000, 0.0096405100000000 ] - [ -0.0021918600000000, 0.0022001700000000, -0.0068702200000000 ] - [ -0.0018982700000000, -0.0024976000000000, -0.0070159000000000 ] - [ -0.0004182200000000, 0.0009017500000000, 0.0014972000000000 ] - [ 0.0009598900000000, 0.0000827300000000, 0.0015141100000000 ] - [ -0.0005844400000000, -0.0008049300000000, 0.0014994100000000 ] - [ -0.0008878300000000, -0.0000847600000000, 0.0013949600000000 ] - [ 0.0005164100000000, -0.0007222200000000, 0.0013906000000000 ] - [ 0.0003672600000000, 0.0008105000000000, 0.0013911500000000 ] - [ -0.0005981800000000, -0.0006523200000000, 0.0007730800000000 ] - [ 0.0000634900000000, 0.0007567500000000, 0.0014153900000000 ] - [ 0.0009681700000000, -0.0000784800000000, 0.0014072900000000 ] - [ -0.0006746000000000, -0.0001405700000000, 0.0009277600000000 ] - [ 0.0003240200000000, 0.0006584000000000, 0.0009084100000000 ] - [ 0.0005067200000000, -0.0005708700000000, 0.0009063700000000 ] - [ -0.0002169800000000, 0.0002863900000000, 0.0013668600000000 ] - [ 0.0003198300000000, 0.0000247200000000, 0.0011858900000000 ] - [ -0.0001950000000000, -0.0003039200000000, 0.0013586200000000 ] - [ -0.0007550100000000, -0.0000571300000000, 0.0010447800000000 ] - [ 0.0003262200000000, 0.0006786300000000, 0.0010447500000000 ] - [ 0.0004285400000000, -0.0006230000000000, 0.0010438100000000 ] - [ -0.0040491500000000, 0.0028819800000000, -0.0072416200000000 ] - [ -0.0003668500000000, 0.0008905500000000, 0.0014213300000000 ] - [ -0.0005339300000000, -0.0007255300000000, 0.0014040200000000 ] - [ -0.0008996500000000, -0.0001072800000000, 0.0014111700000000 ] - [ 0.0005406800000000, -0.0007292400000000, 0.0014158800000000 ] - [ 0.0003631800000000, 0.0008412500000000, 0.0014252800000000 ] - [ 0.0067220400000000, -0.0038891700000000, -0.0066797900000000 ] - [ 0.0007246100000000, 0.0000087600000000, 0.0010324200000000 ] - [ 0.0022398700000000, 0.0064984200000000, -0.0060420400000000 ] - [ -0.0016132200000000, -0.0012291000000000, -0.0004816200000000 ] - [ 0.0038084200000000, -0.0021738700000000, 0.0010676600000000 ] - [ -0.0003510800000000, 0.0020925300000000, 0.0001718200000000 ] - [ -0.0003488000000000, -0.0006329600000000, 0.0010335500000000 ] - [ -0.0003709600000000, 0.0006219800000000, 0.0010327200000000 ] - [ 0.0009702600000000, -0.0000359600000000, 0.0013121400000000 ] - [ 0.0096306000000000, 0.0016551600000000, -0.0059417900000000 ] - [ -0.0009698300000000, -0.0086665300000000, -0.0049599100000000 ] - [ 0.0345303500000000, -0.0316722300000000, 0.0354872600000000 ] - [ 0.0003832900000000, 0.0056848800000000, -0.0030969900000000 ] - [ 0.0067462500000000, -0.0011835500000000, -0.0035700000000000 ] - [ 0.0281099500000000, 0.0268530600000000, 0.0173316600000000 ] - [ -0.0017248200000000, 0.0005960600000000, -0.0020687000000000 ] - [ 0.0038928400000000, 0.0011800200000000, -0.0017498500000000 ] - [ -0.0009515600000000, -0.0016543600000000, -0.0010383200000000 ] - [ 0.0007792000000000, 0.0000053800000000, 0.0016421700000000 ] - [ -0.0004160900000000, 0.0007974400000000, 0.0012214100000000 ] - [ -0.0005059700000000, -0.0008130200000000, 0.0012870700000000 ] - [ -0.0000701500000000, 0.0000015100000000, 0.0007252000000000 ] - [ 0.0002140200000000, -0.0002642100000000, 0.0007017100000000 ] - [ 0.0001329900000000, 0.0000308300000000, 0.0006812100000000 ] - [ -0.0004164100000000, 0.0007018000000000, 0.0014684400000000 ] - [ 0.0221924500000000, -0.0027504800000000, 0.0085798600000000 ] - [ -0.0004304100000000, -0.0006960700000000, 0.0015800900000000 ] - [ -0.0016339500000000, -0.0008839600000000, 0.0023986000000000 ] - [ 0.0018286200000000, -0.0033574300000000, 0.0032460800000000 ] - [ 0.0016999700000000, 0.0009241100000000, 0.0022732600000000 ] - [ -0.0058150300000000, -0.0112025500000000, 0.0088232700000000 ] - [ -0.0026442000000000, 0.0118411500000000, 0.0069998900000000 ] - [ -0.0008046300000000, -0.0004809300000000, -0.0023264000000000 ] - [ -0.0010532500000000, -0.0010919300000000, -0.0030656700000000 ] - [ -0.0001125200000000, 0.0000950600000000, -0.0031492700000000 ] - [ 0.0014979600000000, 0.0008977700000000, -0.0031245200000000 ] - [ 0.0008353400000000, -0.0004752400000000, -0.0023573100000000 ] - [ 0.0000007200000000, 0.0009639300000000, -0.0023210100000000 ] - [ -0.0001624200000000, -0.0006973800000000, -0.0018077400000000 ] - [ 0.0008075800000000, -0.0003532800000000, -0.0023857600000000 ] - [ -0.0007021600000000, -0.0005204100000000, -0.0023826900000000 ] - [ -0.0001033800000000, 0.0008708400000000, -0.0023904200000000 ] - [ 0.0006481700000000, 0.0003546700000000, -0.0020285800000000 ] - [ -0.0005402000000000, 0.0003462700000000, -0.0020279300000000 ] - [ -0.0067869100000000, 0.0150543700000000, 0.0229127200000000 ] - [ 0.0049924500000000, -0.0113382400000000, 0.0053741300000000 ] - [ -0.0183542900000000, 0.0031761600000000, 0.0074083400000000 ] - [ 0.0110765100000000, 0.0082659600000000, 0.0076454300000000 ] - [ -0.0094506300000000, -0.0130618600000000, 0.0229974000000000 ] - [ 0.1106062700000000, -0.0008814400000000, 0.0992754400000000 ] - [ 0.0451343500000000, 0.0021972400000000, 0.0257403800000000 ] - [ 0.0000117800000000, -0.0000039000000000, -0.0033206300000000 ] - [ 0.0001230600000000, -0.0000165900000000, -0.0038435800000000 ] - [ 0.0126051200000000, 0.0002779400000000, 0.0003414400000000 ] - [ -0.0003345900000000, -0.0003445800000000, -0.0034906800000000 ] - [ -0.0007836300000000, 0.0005779500000000, -0.0028685300000000 ] - [ -0.0135338100000000, -0.0154287500000000, 0.0191255800000000 ] - [ -0.0000053600000000, -0.0000051500000000, -0.0034311300000000 ] - [ -0.0000337500000000, 0.0000329400000000, -0.0031977400000000 ] - [ -0.0109897700000000, 0.0160318100000000, -0.0072582100000000 ] - [ -0.0000561900000000, 0.0000523600000000, -0.0035480900000000 ] - [ -0.0009487000000000, 0.0004223800000000, -0.0004996500000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016196600000000, 0.0024471700000000, 0.0015366300000000 ] - [ -0.0000552300000000, 0.0000015900000000, 0.0008166300000000 ] - [ 0.0000014800000000, -0.0000018300000000, 0.0009263600000000 ] - [ 0.0000043700000000, 0.0000044900000000, 0.0008835000000000 ] - [ -0.0004187500000000, 0.0000564800000000, 0.0024217400000000 ] - [ 0.0022304200000000, -0.0026565400000000, -0.0036147200000000 ] - [ 0.2452947000000000, -0.0040413300000000, 0.2058769300000000 ] - [ 0.0007837600000000, 0.0000439700000000, -0.0010447700000000 ] - [ -0.0003414800000000, -0.0007000900000000, -0.0010368100000000 ] - [ -0.0004229600000000, 0.0006521300000000, -0.0010335300000000 ] - [ 0.0004052300000000, -0.0007007400000000, -0.0010957600000000 ] - [ -0.0008010900000000, -0.0000016900000000, -0.0010763500000000 ] - [ 0.0003948700000000, 0.0007031900000000, -0.0010822700000000 ] - [ 0.0001487500000000, -0.0000608900000000, -0.0003022100000000 ] - [ 0.0008196200000000, 0.0000974700000000, -0.0006995900000000 ] - [ 0.0008960400000000, 0.0005474700000000, -0.0010879900000000 ] - [ -0.0009810400000000, 0.0000868100000000, -0.0014847900000000 ] - [ -0.0210683500000000, 0.0225163600000000, 0.0148908200000000 ] - [ -0.0212502700000000, -0.0224352000000000, 0.0143951200000000 ] - [ 0.0139396000000000, -0.0002639500000000, -0.0102550800000000 ] - [ 0.0022634600000000, -0.0022714600000000, 0.0069996900000000 ] - [ 0.0019528600000000, 0.0025880100000000, 0.0071555800000000 ] - [ 0.0004260300000000, -0.0008959400000000, -0.0014793500000000 ] - [ -0.0009252900000000, -0.0000488500000000, -0.0015157800000000 ] - [ 0.0005761300000000, 0.0008100900000000, -0.0014850600000000 ] - [ 0.0009000500000000, 0.0000967000000000, -0.0014358700000000 ] - [ -0.0005320600000000, 0.0007310700000000, -0.0014330300000000 ] - [ -0.0003664900000000, -0.0008268400000000, -0.0014353500000000 ] - [ 0.0006171600000000, 0.0006068100000000, -0.0007682400000000 ] - [ -0.0001159200000000, -0.0007489500000000, -0.0014163000000000 ] - [ -0.0009734500000000, 0.0000874800000000, -0.0014465400000000 ] - [ 0.0006513300000000, 0.0001860100000000, -0.0009270500000000 ] - [ -0.0002710000000000, -0.0006580700000000, -0.0009084900000000 ] - [ -0.0005315800000000, 0.0005238400000000, -0.0009030400000000 ] - [ 0.0002796100000000, -0.0003056000000000, -0.0013941100000000 ] - [ -0.0003638300000000, -0.0000695100000000, -0.0012116500000000 ] - [ 0.0001806000000000, 0.0003651800000000, -0.0013871100000000 ] - [ 0.0007972200000000, 0.0000144300000000, -0.0010690100000000 ] - [ -0.0003861500000000, -0.0006976400000000, -0.0010694800000000 ] - [ -0.0004135200000000, 0.0006839700000000, -0.0010698400000000 ] - [ 0.0040339700000000, -0.0029063500000000, 0.0073134900000000 ] - [ 0.0003624300000000, -0.0009009500000000, -0.0014584400000000 ] - [ 0.0005462600000000, 0.0007293300000000, -0.0014433000000000 ] - [ 0.0009008100000000, 0.0000988600000000, -0.0013911600000000 ] - [ -0.0005320900000000, 0.0007324900000000, -0.0013975700000000 ] - [ -0.0003693300000000, -0.0008360100000000, -0.0014079200000000 ] - [ -0.0067677200000000, 0.0039258300000000, 0.0067540700000000 ] - [ -0.0006985500000000, 0.0000361300000000, -0.0010334000000000 ] - [ -0.0022504700000000, -0.0065129800000000, 0.0060984400000000 ] - [ 0.0016338600000000, 0.0012477900000000, 0.0004527100000000 ] - [ -0.0038565700000000, 0.0021996700000000, -0.0011207300000000 ] - [ 0.0003581700000000, -0.0021179100000000, -0.0002058300000000 ] - [ 0.0003764700000000, 0.0005901500000000, -0.0010364800000000 ] - [ 0.0003178100000000, -0.0006209900000000, -0.0010383100000000 ] - [ -0.0009782000000000, 0.0000451000000000, -0.0013476800000000 ] - [ -0.0097492400000000, -0.0016229200000000, 0.0060147900000000 ] - [ 0.0010416300000000, 0.0087423200000000, 0.0050112400000000 ] - [ -0.0343541600000000, 0.0312591500000000, -0.0351199200000000 ] - [ -0.0003328100000000, -0.0057150900000000, 0.0031366500000000 ] - [ -0.0068126300000000, 0.0011445200000000, 0.0036215000000000 ] - [ -0.0280202200000000, -0.0265631300000000, -0.0170279100000000 ] - [ 0.0017787900000000, -0.0006442000000000, 0.0020812600000000 ] - [ -0.0039931100000000, -0.0012135600000000, 0.0017418300000000 ] - [ 0.0009729200000000, 0.0017207600000000, 0.0010368300000000 ] - [ -0.0007854900000000, -0.0000098900000000, -0.0016242900000000 ] - [ 0.0004115400000000, -0.0008113700000000, -0.0012605900000000 ] - [ 0.0005201000000000, 0.0008152800000000, -0.0013248200000000 ] - [ 0.0000635100000000, -0.0000115600000000, -0.0007065600000000 ] - [ -0.0002035200000000, 0.0002616400000000, -0.0006773300000000 ] - [ -0.0001370300000000, -0.0000170000000000, -0.0006559100000000 ] - [ 0.0004251200000000, -0.0007076800000000, -0.0014475700000000 ] - [ -0.0224231900000000, 0.0028373000000000, -0.0087506900000000 ] - [ 0.0004296100000000, 0.0007025800000000, -0.0015615000000000 ] - [ 0.0016070700000000, 0.0009086700000000, -0.0024122300000000 ] - [ -0.0018252300000000, 0.0033248200000000, -0.0032496100000000 ] - [ -0.0016888300000000, -0.0009138300000000, -0.0022959800000000 ] - [ 0.0059624100000000, 0.0112260900000000, -0.0088397300000000 ] - [ 0.0026807400000000, -0.0119412200000000, -0.0070276200000000 ] - [ 0.0008051800000000, 0.0004996700000000, 0.0023502300000000 ] - [ 0.0010292600000000, 0.0011019200000000, 0.0030678500000000 ] - [ 0.0001251400000000, -0.0000539100000000, 0.0031585700000000 ] - [ -0.0014925700000000, -0.0009465200000000, 0.0031376200000000 ] - [ -0.0008486600000000, 0.0004641800000000, 0.0023808400000000 ] - [ 0.0000143300000000, -0.0009698900000000, 0.0023436500000000 ] - [ 0.0001552600000000, 0.0007243800000000, 0.0018302500000000 ] - [ -0.0008002500000000, 0.0003681000000000, 0.0024050700000000 ] - [ 0.0007213700000000, 0.0005064400000000, 0.0024039700000000 ] - [ 0.0000905900000000, -0.0008814100000000, 0.0024110600000000 ] - [ -0.0006719000000000, -0.0003675700000000, 0.0020545700000000 ] - [ 0.0005600300000000, -0.0003509300000000, 0.0020538600000000 ] - [ 0.0067784600000000, -0.0151296400000000, -0.0232107400000000 ] - [ -0.0050304600000000, 0.0114152300000000, -0.0054361300000000 ] - [ 0.0185339700000000, -0.0032168400000000, -0.0074294800000000 ] - [ -0.0111586700000000, -0.0083049300000000, -0.0077209600000000 ] - [ 0.0094940600000000, 0.0131179500000000, -0.0233265200000000 ] - [ -0.1072324600000000, 0.0009199100000000, -0.0924199800000000 ] - [ -0.0484444700000000, -0.0022058400000000, -0.0283694200000000 ] - [ -0.0000109200000000, 0.0000013900000000, 0.0034594400000000 ] - [ -0.0001210900000000, 0.0000156100000000, 0.0037979400000000 ] - [ -0.0129520600000000, -0.0002864300000000, -0.0002981400000000 ] - [ 0.0003384400000000, 0.0003473100000000, 0.0036025400000000 ] - [ 0.0007933200000000, -0.0005870700000000, 0.0029838000000000 ] - [ 0.0136188300000000, 0.0154547400000000, -0.0192658100000000 ] - [ 0.0000045900000000, 0.0000054500000000, 0.0033871100000000 ] - [ 0.0000322800000000, -0.0000313100000000, 0.0033176000000000 ] - [ 0.0110364300000000, -0.0160907500000000, 0.0072981400000000 ] - [ 0.0000565500000000, -0.0000522600000000, 0.0034859200000000 ] - [ 0.0009661400000000, -0.0004144600000000, 0.0004135600000000 ]- atom: 7 displacement: [ -0.0049999999960019, 0.0086602540401527, 0.0000000000000000 ] forces: - [ 0.0004952600000000, 0.0002929100000000, -0.0005045000000000 ] - [ -0.0000227400000000, -0.0000317700000000, 0.0004636600000000 ] - [ 0.0000012500000000, -0.0000014900000000, 0.0005517600000000 ] - [ 0.0000015600000000, -0.0000013300000000, 0.0005341800000000 ] - [ -0.0001195100000000, 0.0006323900000000, 0.0012640000000000 ] - [ 0.0019733800000000, -0.0024036800000000, -0.0026425300000000 ] - [ 0.1262545800000000, -0.0558678800000000, 0.1093753100000000 ] - [ 0.0004480000000000, 0.0000257700000000, -0.0005968000000000 ] - [ -0.0001974200000000, -0.0003979200000000, -0.0005865400000000 ] - [ -0.0002417600000000, 0.0003733900000000, -0.0005979200000000 ] - [ 0.0002733000000000, -0.0004680200000000, -0.0006799300000000 ] - [ -0.0005334400000000, -0.0000039400000000, -0.0006634000000000 ] - [ 0.0002609900000000, 0.0004661500000000, -0.0006670600000000 ] - [ -0.0002097000000000, -0.0003457800000000, -0.0001718500000000 ] - [ 0.0005664700000000, 0.0001710600000000, -0.0005212300000000 ] - [ 0.0006288000000000, -0.0001867200000000, -0.0002614700000000 ] - [ -0.0005599400000000, 0.0000399900000000, -0.0008537200000000 ] - [ -0.0186766800000000, 0.0137303200000000, 0.0085241100000000 ] - [ -0.0025222400000000, -0.0087680100000000, 0.0065029700000000 ] - [ 0.0067304200000000, -0.0080769600000000, -0.0045778600000000 ] - [ 0.0016522100000000, -0.0016473500000000, 0.0047496300000000 ] - [ 0.0006549500000000, 0.0010720600000000, 0.0029046300000000 ] - [ 0.0002430900000000, -0.0005176700000000, -0.0008551200000000 ] - [ -0.0009288800000000, 0.0001670600000000, -0.0007289200000000 ] - [ 0.0003264800000000, 0.0004546500000000, -0.0008559700000000 ] - [ 0.0005313600000000, 0.0000578900000000, -0.0008441400000000 ] - [ -0.0003140400000000, 0.0004328400000000, -0.0008442000000000 ] - [ -0.0002173200000000, -0.0004884000000000, -0.0008461500000000 ] - [ 0.0006224100000000, 0.0005431500000000, -0.0004565700000000 ] - [ 0.0000409600000000, -0.0007694700000000, -0.0005554600000000 ] - [ -0.0005233200000000, 0.0000687800000000, -0.0007999700000000 ] - [ 0.0004590700000000, 0.0001543400000000, -0.0005697800000000 ] - [ -0.0001433200000000, -0.0004488400000000, -0.0005942700000000 ] - [ -0.0003078800000000, 0.0004190100000000, -0.0005882500000000 ] - [ 0.0001680900000000, -0.0002183100000000, -0.0008759500000000 ] - [ -0.0002670000000000, -0.0001197600000000, -0.0007007800000000 ] - [ 0.0001335300000000, 0.0002483000000000, -0.0006844100000000 ] - [ 0.0004790000000000, 0.0000001000000000, -0.0006372800000000 ] - [ -0.0002393500000000, -0.0004140100000000, -0.0006371500000000 ] - [ -0.0002398300000000, 0.0004155700000000, -0.0006374700000000 ] - [ 0.0045492300000000, 0.0026378400000000, 0.0012180100000000 ] - [ 0.0001832600000000, -0.0004896000000000, -0.0008008500000000 ] - [ 0.0003054700000000, 0.0003927500000000, -0.0007957500000000 ] - [ 0.0005313900000000, 0.0000609800000000, -0.0008065700000000 ] - [ -0.0003159700000000, 0.0004257100000000, -0.0008052700000000 ] - [ -0.0002118400000000, -0.0004938300000000, -0.0008114100000000 ] - [ -0.0027596900000000, 0.0010132200000000, 0.0021890800000000 ] - [ -0.0003941700000000, 0.0000317100000000, -0.0006009000000000 ] - [ 0.0004975200000000, -0.0003134200000000, 0.0015547600000000 ] - [ 0.0016011800000000, 0.0007776300000000, -0.0009092700000000 ] - [ -0.0018774100000000, 0.0010435900000000, -0.0008985000000000 ] - [ 0.0004361400000000, -0.0002021800000000, 0.0002182200000000 ] - [ 0.0002227900000000, 0.0003290000000000, -0.0006022000000000 ] - [ 0.0001713900000000, -0.0003555600000000, -0.0006052000000000 ] - [ -0.0005623700000000, 0.0000481500000000, -0.0007788400000000 ] - [ -0.0056841100000000, 0.0002389300000000, 0.0025442100000000 ] - [ 0.0014339500000000, 0.0074656600000000, 0.0035953900000000 ] - [ -0.0381450500000000, 0.0234348900000000, -0.0343372500000000 ] - [ -0.0008868900000000, 0.0001461900000000, 0.0019133600000000 ] - [ -0.0016220800000000, 0.0015073800000000, 0.0026859800000000 ] - [ 0.0024551300000000, -0.0081722600000000, 0.0011424500000000 ] - [ 0.0005899900000000, 0.0004395000000000, 0.0018031000000000 ] - [ -0.0021704900000000, -0.0010784700000000, 0.0010186900000000 ] - [ -0.0003062400000000, 0.0020401900000000, 0.0000051500000000 ] - [ -0.0003796700000000, -0.0000423300000000, -0.0011262800000000 ] - [ 0.0002393700000000, -0.0004921400000000, -0.0007298000000000 ] - [ 0.0003339600000000, 0.0004990000000000, -0.0007914400000000 ] - [ 0.0000187900000000, 0.0000863000000000, -0.0003758900000000 ] - [ -0.0001654100000000, 0.0001334700000000, -0.0003413500000000 ] - [ -0.0001113500000000, 0.0001305100000000, -0.0003106300000000 ] - [ 0.0001905000000000, -0.0003836800000000, -0.0009636900000000 ] - [ -0.0104692100000000, 0.0009294000000000, -0.0042904600000000 ] - [ 0.0002360800000000, 0.0003196000000000, -0.0010854300000000 ] - [ 0.0018771700000000, 0.0006070200000000, -0.0024297000000000 ] - [ -0.0018600200000000, 0.0033320800000000, -0.0030569300000000 ] - [ -0.0016029000000000, -0.0013739200000000, -0.0024613800000000 ] - [ 0.0005625400000000, 0.0066510300000000, -0.0103801200000000 ] - [ 0.0037784800000000, -0.0044597700000000, 0.0007768600000000 ] - [ 0.0005470400000000, 0.0002653300000000, 0.0013382500000000 ] - [ 0.0008412200000000, 0.0017342000000000, 0.0024947800000000 ] - [ 0.0006052500000000, -0.0005533800000000, 0.0023219200000000 ] - [ -0.0017893500000000, -0.0002687200000000, 0.0025901400000000 ] - [ -0.0005070100000000, 0.0003554400000000, 0.0013528900000000 ] - [ -0.0000587600000000, -0.0006047800000000, 0.0013407100000000 ] - [ 0.0001196900000000, 0.0006165000000000, 0.0010270600000000 ] - [ -0.0004608200000000, 0.0002138700000000, 0.0014110400000000 ] - [ 0.0004196800000000, 0.0002870400000000, 0.0014045600000000 ] - [ 0.0000472000000000, -0.0005110800000000, 0.0014091400000000 ] - [ -0.0004468200000000, -0.0002764400000000, 0.0012034200000000 ] - [ 0.0002878800000000, -0.0004023200000000, 0.0011225600000000 ] - [ 0.0028505900000000, -0.0110942500000000, -0.0162524500000000 ] - [ -0.0028134800000000, 0.0014104800000000, -0.0031891100000000 ] - [ 0.0087174900000000, 0.0002089100000000, -0.0024406100000000 ] - [ -0.0053427700000000, -0.0067547900000000, -0.0005783500000000 ] - [ 0.0048320400000000, 0.0028093100000000, -0.0077976100000000 ] - [ -0.0557059900000000, 0.0379254900000000, -0.0493014800000000 ] - [ -0.0236307200000000, 0.0131956300000000, -0.0137417700000000 ] - [ -0.0000039500000000, -0.0000061900000000, 0.0020453300000000 ] - [ -0.0000407200000000, 0.0001209700000000, 0.0021654100000000 ] - [ -0.0062491500000000, 0.0010636200000000, -0.0010149800000000 ] - [ 0.0001704200000000, 0.0000582800000000, 0.0018506700000000 ] - [ -0.0003836600000000, -0.0007819000000000, 0.0021329500000000 ] - [ 0.0008155100000000, 0.0008993100000000, -0.0057765500000000 ] - [ 0.0000000700000000, 0.0000035900000000, 0.0019678700000000 ] - [ 0.0000066000000000, -0.0000322200000000, 0.0019712500000000 ] - [ 0.0083496200000000, -0.0143964400000000, 0.0083885200000000 ] - [ 0.0000298700000000, -0.0000348400000000, 0.0021985100000000 ] - [ 0.0014227500000000, -0.0009035900000000, -0.0000477900000000 ]- atom: 7 displacement: [ 0.0049999999960019, -0.0086602540401527, 0.0000000000000000 ] forces: - [ -0.0004846100000000, -0.0002814300000000, 0.0005152000000000 ] - [ 0.0000225800000000, 0.0000314000000000, -0.0004615000000000 ] - [ -0.0000012600000000, 0.0000012500000000, -0.0005496600000000 ] - [ -0.0000015200000000, 0.0000009100000000, -0.0005327700000000 ] - [ 0.0001200400000000, -0.0006256800000000, -0.0012622600000000 ] - [ -0.0019809200000000, 0.0024057700000000, 0.0026434500000000 ] - [ -0.1259749300000000, 0.0554414400000000, -0.1096177400000000 ] - [ -0.0004899500000000, 0.0000175200000000, 0.0006094400000000 ] - [ 0.0002556200000000, 0.0004102800000000, 0.0006016200000000 ] - [ 0.0002242300000000, -0.0004313400000000, 0.0006110600000000 ] - [ -0.0002149300000000, 0.0004525800000000, 0.0006626000000000 ] - [ 0.0004910700000000, -0.0000398900000000, 0.0006458700000000 ] - [ -0.0002788500000000, -0.0004097200000000, 0.0006473900000000 ] - [ 0.0002798000000000, 0.0003067700000000, 0.0001489400000000 ] - [ -0.0006259700000000, -0.0002115600000000, 0.0004916400000000 ] - [ -0.0006181500000000, 0.0002676800000000, 0.0002292800000000 ] - [ 0.0005782900000000, -0.0000487300000000, 0.0008814400000000 ] - [ 0.0183741900000000, -0.0135841000000000, -0.0084831400000000 ] - [ 0.0026070300000000, 0.0087726700000000, -0.0065077300000000 ] - [ -0.0067226600000000, 0.0080797300000000, 0.0043754700000000 ] - [ -0.0016180000000000, 0.0016089200000000, -0.0046924100000000 ] - [ -0.0006390000000000, -0.0010430600000000, -0.0028671000000000 ] - [ -0.0002460800000000, 0.0005392400000000, 0.0008861200000000 ] - [ 0.0009808800000000, -0.0001311100000000, 0.0007453600000000 ] - [ -0.0003442000000000, -0.0004674200000000, 0.0008850800000000 ] - [ -0.0005199600000000, -0.0000492600000000, 0.0008194900000000 ] - [ 0.0002998800000000, -0.0004237600000000, 0.0008155200000000 ] - [ 0.0002175800000000, 0.0004740000000000, 0.0008199400000000 ] - [ -0.0006113100000000, -0.0006039000000000, 0.0004772700000000 ] - [ -0.0000993900000000, 0.0007903800000000, 0.0005728400000000 ] - [ 0.0005184300000000, -0.0000621700000000, 0.0007786600000000 ] - [ -0.0005020000000000, -0.0001114800000000, 0.0005924500000000 ] - [ 0.0002044600000000, 0.0004674800000000, 0.0006170800000000 ] - [ 0.0002962200000000, -0.0004829500000000, 0.0006120800000000 ] - [ -0.0001050800000000, 0.0001925400000000, 0.0008471200000000 ] - [ 0.0002180900000000, 0.0000758600000000, 0.0006720700000000 ] - [ -0.0001455200000000, -0.0001842800000000, 0.0006573200000000 ] - [ -0.0004319000000000, -0.0000423000000000, 0.0006116900000000 ] - [ 0.0001776400000000, 0.0003915100000000, 0.0006106000000000 ] - [ 0.0002506100000000, -0.0003495500000000, 0.0006112600000000 ] - [ -0.0045064800000000, -0.0026280900000000, -0.0011913300000000 ] - [ -0.0001856800000000, 0.0004794800000000, 0.0007781000000000 ] - [ -0.0002947200000000, -0.0003887500000000, 0.0007717800000000 ] - [ -0.0005464000000000, -0.0000687600000000, 0.0008330600000000 ] - [ 0.0003315200000000, -0.0004374000000000, 0.0008330900000000 ] - [ 0.0002146400000000, 0.0005126800000000, 0.0008396400000000 ] - [ 0.0027458400000000, -0.0009937600000000, -0.0021541500000000 ] - [ 0.0004374400000000, 0.0000112900000000, 0.0006204500000000 ] - [ -0.0005172600000000, 0.0002997100000000, -0.0015278900000000 ] - [ -0.0015764100000000, -0.0007661500000000, 0.0008846300000000 ] - [ 0.0018541600000000, -0.0010254400000000, 0.0008660800000000 ] - [ -0.0004403100000000, 0.0001897600000000, -0.0002421300000000 ] - [ -0.0002053000000000, -0.0003874500000000, 0.0006217000000000 ] - [ -0.0002312700000000, 0.0003724100000000, 0.0006223000000000 ] - [ 0.0005556900000000, -0.0000403500000000, 0.0007575700000000 ] - [ 0.0056652200000000, -0.0001918500000000, -0.0025347600000000 ] - [ -0.0013748800000000, -0.0074431600000000, -0.0035647500000000 ] - [ 0.0388045100000000, -0.0238428800000000, 0.0348789100000000 ] - [ 0.0009460300000000, -0.0001697700000000, -0.0019269200000000 ] - [ 0.0015331600000000, -0.0015457900000000, -0.0026818100000000 ] - [ -0.0025724400000000, 0.0081642500000000, -0.0012325700000000 ] - [ -0.0005515000000000, -0.0004886800000000, -0.0018332600000000 ] - [ 0.0021087700000000, 0.0010615500000000, -0.0010401400000000 ] - [ 0.0003253000000000, -0.0019753400000000, -0.0000230100000000 ] - [ 0.0003888900000000, 0.0000360000000000, 0.0011536600000000 ] - [ -0.0002426400000000, 0.0004807200000000, 0.0007065000000000 ] - [ -0.0003218500000000, -0.0004969100000000, 0.0007691500000000 ] - [ -0.0000357400000000, -0.0000941700000000, 0.0004024500000000 ] - [ 0.0001821800000000, -0.0001471200000000, 0.0003708500000000 ] - [ 0.0001147200000000, -0.0001093900000000, 0.0003380900000000 ] - [ -0.0001873300000000, 0.0003905600000000, 0.0009878800000000 ] - [ 0.0104443400000000, -0.0008604300000000, 0.0042546400000000 ] - [ -0.0002458600000000, -0.0003250000000000, 0.0011128300000000 ] - [ -0.0018874900000000, -0.0005946300000000, 0.0024225600000000 ] - [ 0.0018690100000000, -0.0033606900000000, 0.0030637200000000 ] - [ 0.0016190500000000, 0.0013812900000000, 0.0024577200000000 ] - [ -0.0005273600000000, -0.0066668000000000, 0.0102767800000000 ] - [ -0.0038042500000000, 0.0045014200000000, -0.0007115900000000 ] - [ -0.0005494300000000, -0.0002584700000000, -0.0013341400000000 ] - [ -0.0008587900000000, -0.0017407100000000, -0.0025098200000000 ] - [ -0.0006080100000000, 0.0005787200000000, -0.0023287600000000 ] - [ 0.0017987600000000, 0.0002507200000000, -0.0025969800000000 ] - [ 0.0005041600000000, -0.0003638100000000, -0.0013497000000000 ] - [ 0.0000642100000000, 0.0006064700000000, -0.0013380500000000 ] - [ -0.0001271500000000, -0.0006050600000000, -0.0010216400000000 ] - [ 0.0004712300000000, -0.0002109300000000, -0.0014145800000000 ] - [ -0.0004121300000000, -0.0002987300000000, -0.0014051800000000 ] - [ -0.0000518600000000, 0.0005087000000000, -0.0014110500000000 ] - [ 0.0004369300000000, 0.0002729500000000, -0.0011953500000000 ] - [ -0.0002820000000000, 0.0004028000000000, -0.0011175100000000 ] - [ -0.0028332700000000, 0.0110685200000000, 0.0161134900000000 ] - [ 0.0028452500000000, -0.0014274700000000, 0.0031900000000000 ] - [ -0.0086884600000000, -0.0002233900000000, 0.0024328000000000 ] - [ 0.0052935400000000, 0.0067317800000000, 0.0005390800000000 ] - [ -0.0048585300000000, -0.0028379900000000, 0.0077945000000000 ] - [ 0.0556553800000000, -0.0370647900000000, 0.0498892600000000 ] - [ 0.0230888100000000, -0.0134649300000000, 0.0134026700000000 ] - [ 0.0000050000000000, 0.0000028700000000, -0.0019370600000000 ] - [ 0.0000443000000000, -0.0001205300000000, -0.0022494300000000 ] - [ 0.0061238100000000, -0.0010526300000000, 0.0009820400000000 ] - [ -0.0001692300000000, -0.0000566600000000, -0.0017609300000000 ] - [ 0.0003830100000000, 0.0007751000000000, -0.0020473300000000 ] - [ -0.0007558300000000, -0.0008500200000000, 0.0056324800000000 ] - [ -0.0000013100000000, -0.0000037400000000, -0.0020463400000000 ] - [ -0.0000083400000000, 0.0000335200000000, -0.0018814500000000 ] - [ -0.0083999100000000, 0.0144313700000000, -0.0083675800000000 ] - [ -0.0000308700000000, 0.0000355800000000, -0.0022951100000000 ] - [ -0.0014250500000000, 0.0009041200000000, -0.0000491900000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010726300000000, -0.0016892700000000, -0.0002239400000000 ] - [ 0.0001404900000000, -0.0000372900000000, -0.0016638200000000 ] - [ -0.0000015000000000, 0.0000014400000000, -0.0014161800000000 ] - [ -0.0000004500000000, -0.0000004900000000, -0.0013743700000000 ] - [ -0.0001256000000000, -0.0001653800000000, -0.0028493900000000 ] - [ -0.0005721400000000, 0.0009059000000000, 0.0043742500000000 ] - [ -0.2122673900000000, 0.0064174700000000, -0.3249792400000000 ] - [ -0.0011546000000000, -0.0000020000000000, 0.0017036600000000 ] - [ 0.0005472800000000, 0.0009986200000000, 0.0016917700000000 ] - [ 0.0005661100000000, -0.0009906100000000, 0.0016702800000000 ] - [ -0.0004905400000000, 0.0010120300000000, 0.0016111200000000 ] - [ 0.0011316900000000, -0.0000731200000000, 0.0015977200000000 ] - [ -0.0006210800000000, -0.0009577900000000, 0.0016074000000000 ] - [ -0.0029427500000000, -0.0003975500000000, 0.0016383200000000 ] - [ -0.0007467700000000, 0.0029495800000000, 0.0024655400000000 ] - [ -0.0002348900000000, -0.0035741400000000, 0.0034774500000000 ] - [ 0.0014986900000000, -0.0001468600000000, 0.0022942800000000 ] - [ 0.0078578900000000, -0.0120527300000000, -0.0168356900000000 ] - [ 0.0085822700000000, 0.0122027200000000, -0.0168272100000000 ] - [ -0.0100127200000000, 0.0005664100000000, 0.0563354500000000 ] - [ -0.0047333200000000, 0.0053113900000000, -0.0079718800000000 ] - [ -0.0042211300000000, -0.0057782100000000, -0.0082601100000000 ] - [ -0.0006204200000000, 0.0013743000000000, 0.0022941200000000 ] - [ 0.0015277800000000, 0.0005724700000000, 0.0014691800000000 ] - [ -0.0008798100000000, -0.0012193200000000, 0.0022925300000000 ] - [ -0.0014142900000000, -0.0001377200000000, 0.0022011300000000 ] - [ 0.0008245700000000, -0.0011505600000000, 0.0021978200000000 ] - [ 0.0005829200000000, 0.0012931200000000, 0.0021988700000000 ] - [ -0.0005617800000000, -0.0015176900000000, 0.0008112500000000 ] - [ -0.0004559400000000, 0.0009967700000000, 0.0012867100000000 ] - [ 0.0013266600000000, -0.0001147000000000, 0.0020574900000000 ] - [ -0.0010406300000000, -0.0001298100000000, 0.0014610800000000 ] - [ 0.0004268400000000, 0.0009324500000000, 0.0014517600000000 ] - [ 0.0006413500000000, -0.0008882200000000, 0.0014646400000000 ] - [ -0.0003443800000000, 0.0006837600000000, 0.0019617100000000 ] - [ 0.0007776200000000, 0.0000080900000000, 0.0018813400000000 ] - [ -0.0003857100000000, -0.0006642700000000, 0.0018942900000000 ] - [ -0.0011679100000000, -0.0000675100000000, 0.0016272400000000 ] - [ 0.0005248200000000, 0.0010426700000000, 0.0016258700000000 ] - [ 0.0006427800000000, -0.0009756000000000, 0.0016258700000000 ] - [ -0.0072855400000000, -0.0028255800000000, -0.0068657100000000 ] - [ -0.0005274900000000, 0.0011984800000000, 0.0020775800000000 ] - [ -0.0007114600000000, -0.0010155500000000, 0.0020765400000000 ] - [ -0.0014075500000000, -0.0001435900000000, 0.0021730500000000 ] - [ 0.0008285600000000, -0.0011554600000000, 0.0021846400000000 ] - [ 0.0005904700000000, 0.0013043800000000, 0.0022001300000000 ] - [ 0.0045287200000000, -0.0043887000000000, -0.0066646600000000 ] - [ 0.0011605600000000, -0.0000055000000000, 0.0016270500000000 ] - [ 0.0021679700000000, 0.0065041200000000, -0.0066673300000000 ] - [ -0.0024006300000000, -0.0014059300000000, 0.0005489700000000 ] - [ 0.0030501000000000, -0.0019834600000000, 0.0010550400000000 ] - [ -0.0001677600000000, 0.0027306600000000, 0.0007523100000000 ] - [ -0.0005829700000000, -0.0010007900000000, 0.0016259400000000 ] - [ -0.0005766600000000, 0.0010072000000000, 0.0016241900000000 ] - [ 0.0014304600000000, -0.0000824200000000, 0.0020639600000000 ] - [ 0.0066780800000000, 0.0006382200000000, -0.0054018500000000 ] - [ -0.0010118400000000, -0.0055959900000000, -0.0049778300000000 ] - [ 0.0239371000000000, -0.0158616900000000, 0.0119001700000000 ] - [ 0.0011896500000000, 0.0010552300000000, -0.0046054300000000 ] - [ 0.0015863800000000, -0.0001483300000000, -0.0047412700000000 ] - [ 0.0235922200000000, 0.0172542300000000, 0.0015590500000000 ] - [ -0.0018587100000000, 0.0017979300000000, -0.0008142600000000 ] - [ 0.0021311500000000, 0.0009125500000000, -0.0010862400000000 ] - [ -0.0005913000000000, -0.0025796900000000, -0.0011452300000000 ] - [ 0.0016419900000000, -0.0003807600000000, 0.0021309500000000 ] - [ -0.0006462600000000, 0.0012735800000000, 0.0020809100000000 ] - [ -0.0007853300000000, -0.0012122800000000, 0.0020818300000000 ] - [ -0.0007241800000000, -0.0000415900000000, 0.0015489000000000 ] - [ 0.0003653300000000, -0.0005958400000000, 0.0016110300000000 ] - [ 0.0003442000000000, 0.0005855100000000, 0.0015785000000000 ] - [ -0.0004682800000000, 0.0015505300000000, 0.0019200100000000 ] - [ 0.0176099500000000, -0.0024738700000000, 0.0076268700000000 ] - [ -0.0009848100000000, -0.0011230700000000, 0.0019187400000000 ] - [ 0.0004870600000000, -0.0013017700000000, 0.0005266500000000 ] - [ 0.0008714700000000, -0.0007398900000000, 0.0010374800000000 ] - [ 0.0004123400000000, -0.0000402800000000, 0.0007331800000000 ] - [ 0.0009101000000000, -0.0160664100000000, 0.0151900500000000 ] - [ 0.0028366000000000, 0.0135017500000000, 0.0092243600000000 ] - [ -0.0011479000000000, -0.0005897000000000, -0.0035875600000000 ] - [ 0.0018198400000000, -0.0002668100000000, -0.0021716000000000 ] - [ -0.0010950800000000, -0.0036746400000000, -0.0025665100000000 ] - [ -0.0013175200000000, 0.0044208900000000, -0.0026802200000000 ] - [ 0.0010932300000000, -0.0007222500000000, -0.0036454300000000 ] - [ 0.0000891500000000, 0.0013382200000000, -0.0035690100000000 ] - [ -0.0005309100000000, -0.0007980800000000, -0.0033982200000000 ] - [ 0.0012357300000000, -0.0006199700000000, -0.0037131700000000 ] - [ -0.0011507500000000, -0.0007576300000000, -0.0037098800000000 ] - [ -0.0000807400000000, 0.0013756700000000, -0.0037132800000000 ] - [ 0.0009026800000000, 0.0000174300000000, -0.0033810400000000 ] - [ -0.0004719300000000, 0.0008621700000000, -0.0033207300000000 ] - [ -0.0002721700000000, 0.0066105700000000, 0.0196043000000000 ] - [ 0.0036513700000000, -0.0145639900000000, 0.0046682400000000 ] - [ -0.0131223400000000, 0.0033883300000000, 0.0066126900000000 ] - [ 0.0109807300000000, 0.0128649000000000, 0.0054996600000000 ] - [ -0.0051226800000000, -0.0038145000000000, 0.0201559100000000 ] - [ 0.1217335400000000, -0.0021362100000000, 0.2106390700000000 ] - [ 0.0086303700000000, 0.0024559500000000, 0.0293148900000000 ] - [ 0.0000243500000000, -0.0000123900000000, -0.0053305600000000 ] - [ 0.0000162600000000, -0.0000444500000000, -0.0057662900000000 ] - [ 0.0288927500000000, 0.0004297200000000, -0.0100352300000000 ] - [ -0.0003896900000000, -0.0002347400000000, -0.0047770600000000 ] - [ -0.0000868400000000, 0.0002983700000000, -0.0045036900000000 ] - [ -0.0062403400000000, -0.0096315700000000, 0.0230875800000000 ] - [ -0.0000100800000000, -0.0000061700000000, -0.0053020900000000 ] - [ 0.0000057300000000, 0.0000058200000000, -0.0051127700000000 ] - [ -0.0071828200000000, 0.0101561000000000, -0.0011077200000000 ] - [ -0.0001706100000000, 0.0000079500000000, -0.0052253600000000 ] - [ 0.0001655600000000, -0.0000432700000000, -0.0025415200000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010784600000000, 0.0016982600000000, 0.0002432100000000 ] - [ -0.0001391600000000, 0.0000366300000000, 0.0016556100000000 ] - [ 0.0000014800000000, -0.0000015100000000, 0.0014152000000000 ] - [ 0.0000006500000000, 0.0000003500000000, 0.0013726900000000 ] - [ 0.0001251700000000, 0.0001673200000000, 0.0028529100000000 ] - [ 0.0005811600000000, -0.0009120100000000, -0.0043780100000000 ] - [ 0.2037844400000000, -0.0063652300000000, 0.3139711800000000 ] - [ 0.0011069100000000, 0.0000447800000000, -0.0016983700000000 ] - [ -0.0004876400000000, -0.0009822600000000, -0.0016832200000000 ] - [ -0.0005806500000000, 0.0009283800000000, -0.0016636000000000 ] - [ 0.0005512400000000, -0.0010328900000000, -0.0016151700000000 ] - [ -0.0011787500000000, 0.0000300900000000, -0.0016025100000000 ] - [ 0.0006058500000000, 0.0010164500000000, -0.0016134500000000 ] - [ 0.0029665300000000, 0.0003504700000000, -0.0016301600000000 ] - [ 0.0006804000000000, -0.0029379400000000, -0.0024562400000000 ] - [ 0.0002517300000000, 0.0036050000000000, -0.0034560900000000 ] - [ -0.0014802600000000, 0.0001361900000000, -0.0022547000000000 ] - [ -0.0076955200000000, 0.0119528400000000, 0.0168107800000000 ] - [ -0.0084258400000000, -0.0121256300000000, 0.0168189700000000 ] - [ 0.0098840100000000, -0.0005804700000000, -0.0549968400000000 ] - [ 0.0047094900000000, -0.0052575900000000, 0.0079299200000000 ] - [ 0.0041819900000000, 0.0057386900000000, 0.0082225900000000 ] - [ 0.0006190900000000, -0.0013509500000000, -0.0022501700000000 ] - [ -0.0014663900000000, -0.0005259400000000, -0.0014676100000000 ] - [ 0.0008607500000000, 0.0012080200000000, -0.0022522100000000 ] - [ 0.0014207600000000, 0.0001482600000000, -0.0022304300000000 ] - [ -0.0008362900000000, 0.0011548200000000, -0.0022286000000000 ] - [ -0.0005806000000000, -0.0013040800000000, -0.0022316100000000 ] - [ 0.0005732800000000, 0.0014419400000000, -0.0008081000000000 ] - [ 0.0003883200000000, -0.0009719200000000, -0.0012874600000000 ] - [ -0.0013317300000000, 0.0001228300000000, -0.0020902900000000 ] - [ 0.0009947400000000, 0.0001723500000000, -0.0014468400000000 ] - [ -0.0003635800000000, -0.0009119400000000, -0.0014375600000000 ] - [ -0.0006521900000000, 0.0008219900000000, -0.0014479200000000 ] - [ 0.0004076700000000, -0.0007094200000000, -0.0019761700000000 ] - [ -0.0008275600000000, -0.0000516900000000, -0.0018947900000000 ] - [ 0.0003746700000000, 0.0007298600000000, -0.0019088800000000 ] - [ 0.0012150000000000, 0.0000258500000000, -0.0016398300000000 ] - [ -0.0005859700000000, -0.0010664700000000, -0.0016393500000000 ] - [ -0.0006315400000000, 0.0010404300000000, -0.0016404000000000 ] - [ 0.0072760100000000, 0.0027971000000000, 0.0069297200000000 ] - [ 0.0005234300000000, -0.0012084900000000, -0.0021079700000000 ] - [ 0.0007235700000000, 0.0010198200000000, -0.0021087600000000 ] - [ 0.0013894900000000, 0.0001344800000000, -0.0021283800000000 ] - [ -0.0008100500000000, 0.0011423700000000, -0.0021418800000000 ] - [ -0.0005876200000000, -0.0012823800000000, -0.0021578800000000 ] - [ -0.0045334700000000, 0.0044051200000000, 0.0067169300000000 ] - [ -0.0011106200000000, 0.0000482700000000, -0.0016132600000000 ] - [ -0.0021772500000000, -0.0065075400000000, 0.0067149400000000 ] - [ 0.0024204100000000, 0.0014193300000000, -0.0005735200000000 ] - [ -0.0030755100000000, 0.0019919500000000, -0.0010872200000000 ] - [ 0.0001767400000000, -0.0027564400000000, -0.0007861800000000 ] - [ 0.0005968500000000, 0.0009380200000000, -0.0016138700000000 ] - [ 0.0005134700000000, -0.0009849100000000, -0.0016147000000000 ] - [ -0.0014346900000000, 0.0000906100000000, -0.0020898700000000 ] - [ -0.0067202000000000, -0.0005935800000000, 0.0053791800000000 ] - [ 0.0010744200000000, 0.0056157400000000, 0.0049619900000000 ] - [ -0.0237929700000000, 0.0157295300000000, -0.0119733800000000 ] - [ -0.0011286600000000, -0.0010818800000000, 0.0045838300000000 ] - [ -0.0016350800000000, 0.0001032900000000, 0.0047165800000000 ] - [ -0.0234353300000000, -0.0170996900000000, -0.0016334600000000 ] - [ 0.0019112700000000, -0.0018394400000000, 0.0008250700000000 ] - [ -0.0022025900000000, -0.0009328100000000, 0.0010887600000000 ] - [ 0.0006072900000000, 0.0026587400000000, 0.0011534900000000 ] - [ -0.0016221800000000, 0.0003678400000000, -0.0020936900000000 ] - [ 0.0006408700000000, -0.0012843100000000, -0.0021108000000000 ] - [ 0.0007970000000000, 0.0012122200000000, -0.0021103300000000 ] - [ 0.0007013300000000, 0.0000319000000000, -0.0015056900000000 ] - [ -0.0003446500000000, 0.0005791200000000, -0.0015625600000000 ] - [ -0.0003394400000000, -0.0005555500000000, -0.0015287800000000 ] - [ 0.0004719600000000, -0.0015305100000000, -0.0018832500000000 ] - [ -0.0176502600000000, 0.0025355700000000, -0.0077366500000000 ] - [ 0.0009671700000000, 0.0011136700000000, -0.0018851400000000 ] - [ -0.0004485600000000, 0.0013067900000000, -0.0005902300000000 ] - [ -0.0008905700000000, 0.0007681300000000, -0.0010993300000000 ] - [ -0.0004279000000000, 0.0000084300000000, -0.0008006400000000 ] - [ -0.0009423300000000, 0.0162417500000000, -0.0154434100000000 ] - [ -0.0029398900000000, -0.0136267300000000, -0.0093238800000000 ] - [ 0.0011419600000000, 0.0006049300000000, 0.0035827500000000 ] - [ -0.0017837300000000, 0.0002940500000000, 0.0021981100000000 ] - [ 0.0010906800000000, 0.0036205500000000, 0.0025920200000000 ] - [ 0.0012660900000000, -0.0043843100000000, 0.0027057700000000 ] - [ -0.0011007700000000, 0.0007068200000000, 0.0036393400000000 ] - [ -0.0000739500000000, -0.0013366300000000, 0.0035635400000000 ] - [ 0.0005160400000000, 0.0008174300000000, 0.0033916400000000 ] - [ -0.0012202900000000, 0.0006273400000000, 0.0037008300000000 ] - [ 0.0011595400000000, 0.0007398900000000, 0.0036998100000000 ] - [ 0.0000701100000000, -0.0013755800000000, 0.0037022600000000 ] - [ -0.0009159400000000, -0.0000314900000000, 0.0033776800000000 ] - [ 0.0004893000000000, -0.0008584900000000, 0.0033159600000000 ] - [ 0.0002421800000000, -0.0065617300000000, -0.0194488200000000 ] - [ -0.0036850400000000, 0.0146170300000000, -0.0047349200000000 ] - [ 0.0131995700000000, -0.0034130300000000, -0.0066571500000000 ] - [ -0.0110693900000000, -0.0128986400000000, -0.0056015200000000 ] - [ 0.0050991100000000, 0.0037707100000000, -0.0200171800000000 ] - [ -0.1119419000000000, 0.0020449600000000, -0.1997460200000000 ] - [ -0.0103818900000000, -0.0024977100000000, -0.0298926600000000 ] - [ -0.0000232400000000, 0.0000100300000000, 0.0054229400000000 ] - [ -0.0000133200000000, 0.0000435700000000, 0.0056772800000000 ] - [ -0.0286352200000000, -0.0004309000000000, 0.0098990100000000 ] - [ 0.0003890500000000, 0.0002366100000000, 0.0048606000000000 ] - [ 0.0000891900000000, -0.0002963600000000, 0.0045775200000000 ] - [ 0.0062555000000000, 0.0096302600000000, -0.0231459300000000 ] - [ 0.0000097100000000, 0.0000068600000000, 0.0052146400000000 ] - [ -0.0000077300000000, -0.0000043400000000, 0.0051888900000000 ] - [ 0.0071822500000000, -0.0101711400000000, 0.0012595900000000 ] - [ 0.0001677900000000, -0.0000084700000000, 0.0051254100000000 ] - [ -0.0001572200000000, 0.0000383700000000, 0.0024163500000000 ]- atom: 8 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000088100000000, -0.0000729100000000, 0.0011090000000000 ] - [ 0.0002204200000000, -0.0002941600000000, -0.0059427500000000 ] - [ -0.0008449300000000, 0.0023894500000000, -0.0037687200000000 ] - [ -0.0000508600000000, 0.0000536600000000, 0.0001404900000000 ] - [ -0.0000014700000000, -0.0000016000000000, 0.0008326900000000 ] - [ -0.0000011400000000, 0.0000030700000000, 0.0007820000000000 ] - [ -0.0008105500000000, 0.0000878300000000, -0.0011405500000000 ] - [ -0.4613969400000000, -0.0362343700000000, 0.0216442300000000 ] - [ 0.0184153700000000, 0.0260123800000000, 0.0049981700000000 ] - [ 0.0260559400000000, -0.0215947300000000, 0.0053424700000000 ] - [ 0.0399633800000000, -0.0281368300000000, -0.0033905400000000 ] - [ 0.0107978800000000, 0.0005565100000000, 0.0032245100000000 ] - [ -0.0012139300000000, -0.0072878500000000, 0.0026329600000000 ] - [ 0.0023886600000000, 0.0000504800000000, 0.0004068400000000 ] - [ -0.0012675600000000, -0.0017995700000000, 0.0005905500000000 ] - [ -0.0012486900000000, 0.0018117000000000, 0.0003806500000000 ] - [ -0.0000858000000000, -0.0003500000000000, -0.0029263800000000 ] - [ 0.0003252600000000, -0.0007358300000000, -0.0011240600000000 ] - [ 0.0004768500000000, 0.0006500100000000, -0.0011261800000000 ] - [ 0.0003226300000000, 0.0000754600000000, -0.0007823100000000 ] - [ -0.0002300900000000, 0.0002847500000000, -0.0007724400000000 ] - [ -0.0001225500000000, -0.0003497400000000, -0.0007746200000000 ] - [ -0.0000688800000000, 0.0005885200000000, -0.0021819600000000 ] - [ -0.0019582200000000, 0.0010349500000000, -0.0019120400000000 ] - [ -0.0005206500000000, 0.0002718800000000, -0.0029802700000000 ] - [ 0.0221829200000000, -0.0007899000000000, -0.0175785600000000 ] - [ -0.0057262700000000, 0.0100875200000000, -0.0103274800000000 ] - [ -0.0065436600000000, -0.0107945000000000, -0.0135656200000000 ] - [ 0.0020275700000000, 0.0028676300000000, -0.0015974300000000 ] - [ 0.0021335300000000, -0.0010478200000000, -0.0026498900000000 ] - [ 0.0096738000000000, -0.0009451800000000, 0.0066828800000000 ] - [ 0.0007601200000000, -0.0000122200000000, -0.0007135700000000 ] - [ -0.0003745800000000, -0.0006378700000000, -0.0007087200000000 ] - [ -0.0003622600000000, 0.0006424700000000, -0.0006925600000000 ] - [ 0.0005046500000000, -0.0008881100000000, -0.0011277600000000 ] - [ -0.0010785300000000, 0.0000381600000000, -0.0011390900000000 ] - [ 0.0004885900000000, 0.0009149600000000, -0.0011228800000000 ] - [ -0.0048253200000000, -0.0002414200000000, 0.0019128200000000 ] - [ 0.0020346700000000, 0.0059774900000000, 0.0016339200000000 ] - [ 0.0055587900000000, -0.0039144800000000, 0.0012177300000000 ] - [ -0.0007621600000000, 0.0000707800000000, -0.0011775800000000 ] - [ -0.0008869700000000, 0.0087590800000000, 0.0053653600000000 ] - [ 0.0399568000000000, 0.0285788200000000, -0.0257854400000000 ] - [ 0.0067623100000000, -0.0020905400000000, -0.0015990100000000 ] - [ 0.0006020900000000, 0.0058275400000000, -0.0003409000000000 ] - [ 0.0314506900000000, 0.0248918000000000, 0.0267209200000000 ] - [ 0.0003210600000000, -0.0006939600000000, -0.0011785900000000 ] - [ -0.0019441200000000, 0.0010636600000000, -0.0006925500000000 ] - [ 0.0004404300000000, 0.0006258400000000, -0.0011781900000000 ] - [ 0.0007210100000000, 0.0000752500000000, -0.0011436200000000 ] - [ -0.0004255300000000, 0.0005853200000000, -0.0011430900000000 ] - [ -0.0002936700000000, -0.0006629800000000, -0.0011432300000000 ] - [ 0.0035160500000000, 0.0019633000000000, -0.0015438700000000 ] - [ -0.0002237600000000, -0.0024020400000000, -0.0011231400000000 ] - [ -0.0006744000000000, 0.0001775700000000, -0.0010281900000000 ] - [ 0.0007580500000000, 0.0000756400000000, -0.0009174600000000 ] - [ -0.0002777800000000, -0.0006964700000000, -0.0009035100000000 ] - [ -0.0004523100000000, 0.0005948600000000, -0.0009330500000000 ] - [ 0.0003281800000000, -0.0004597700000000, -0.0009177700000000 ] - [ -0.0005561400000000, -0.0000432600000000, -0.0009362900000000 ] - [ 0.0002347800000000, 0.0005263200000000, -0.0009352900000000 ] - [ 0.0006696200000000, 0.0000071900000000, -0.0008944200000000 ] - [ -0.0003279700000000, -0.0005840800000000, -0.0008959500000000 ] - [ -0.0003413600000000, 0.0005752000000000, -0.0008946200000000 ] - [ -0.0017580900000000, -0.0003496500000000, -0.0018766300000000 ] - [ 0.0002351200000000, -0.0007072900000000, -0.0010069000000000 ] - [ 0.0005527900000000, 0.0005400600000000, -0.0010740200000000 ] - [ 0.0007645000000000, 0.0001339100000000, -0.0011399900000000 ] - [ -0.0005063200000000, 0.0005989400000000, -0.0011310600000000 ] - [ -0.0002720100000000, -0.0007348000000000, -0.0011475100000000 ] - [ 0.0010177900000000, -0.0028918500000000, -0.0018781400000000 ] - [ -0.0005662100000000, 0.0000344800000000, -0.0008721500000000 ] - [ 0.0018836600000000, 0.0000345700000000, -0.0019577600000000 ] - [ 0.0009533000000000, 0.0005686000000000, -0.0015072200000000 ] - [ -0.0007234600000000, 0.0002926500000000, -0.0010717100000000 ] - [ -0.0000425000000000, -0.0009707600000000, -0.0015774600000000 ] - [ 0.0003127100000000, 0.0004741600000000, -0.0008729000000000 ] - [ 0.0002532900000000, -0.0005067900000000, -0.0008726500000000 ] - [ -0.0084922000000000, -0.0210612800000000, -0.0051368400000000 ] - [ -0.0042751900000000, 0.0014928900000000, 0.0027492300000000 ] - [ 0.0033336000000000, 0.0016951900000000, 0.0018160100000000 ] - [ 0.0012142900000000, -0.0033368900000000, 0.0019536400000000 ] - [ 0.3003177100000000, 0.0184311800000000, 0.0079555400000000 ] - [ -0.0124118900000000, 0.0187640000000000, -0.0052781300000000 ] - [ 0.0012134900000000, 0.0003909500000000, 0.0017343400000000 ] - [ 0.0080150800000000, 0.0066108600000000, 0.0082841400000000 ] - [ 0.0033971500000000, -0.0086819800000000, 0.0082365100000000 ] - [ -0.0104673500000000, 0.0019033900000000, 0.0116836600000000 ] - [ -0.0009520300000000, 0.0008365500000000, 0.0018053900000000 ] - [ -0.0002059000000000, -0.0012486700000000, 0.0017868300000000 ] - [ 0.0004577500000000, 0.0006866800000000, 0.0017127200000000 ] - [ -0.0006496500000000, 0.0003091200000000, 0.0019504300000000 ] - [ 0.0005914600000000, 0.0004080600000000, 0.0019516200000000 ] - [ 0.0000582300000000, -0.0007182500000000, 0.0019509000000000 ] - [ -0.0008476000000000, 0.0000769100000000, 0.0017111100000000 ] - [ 0.0003785500000000, -0.0007800500000000, 0.0017513900000000 ] - [ 0.0000078600000000, -0.0000021400000000, 0.0028613000000000 ] - [ 0.0133538100000000, 0.0023898600000000, -0.0107274000000000 ] - [ 0.0003072300000000, -0.0003633700000000, 0.0042214500000000 ] - [ 0.0000551200000000, -0.0001048500000000, 0.0008617500000000 ] - [ -0.0118516900000000, -0.0205974000000000, 0.0091092300000000 ] - [ -0.0000106300000000, 0.0000118600000000, 0.0026904100000000 ] - [ 0.0000026800000000, -0.0000140800000000, 0.0028769100000000 ] - [ -0.0107939200000000, -0.0179694800000000, -0.0174772100000000 ] - [ -0.0005570500000000, 0.0000699000000000, 0.0021608700000000 ] - [ -0.0001348300000000, 0.0002609200000000, 0.0033518500000000 ] - [ -0.0073620000000000, 0.0189830400000000, 0.0083652400000000 ] - [ 0.0000014800000000, 0.0000060100000000, 0.0028072000000000 ]- atom: 8 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000076000000000, 0.0000726700000000, -0.0011075400000000 ] - [ -0.0004662900000000, 0.0002649500000000, 0.0057650600000000 ] - [ 0.0008534400000000, -0.0023902100000000, 0.0037755300000000 ] - [ 0.0000526200000000, -0.0000550800000000, -0.0001435200000000 ] - [ 0.0000018900000000, 0.0000013200000000, -0.0008375100000000 ] - [ 0.0000008600000000, -0.0000028600000000, -0.0007841600000000 ] - [ 0.0007902300000000, -0.0000792800000000, 0.0011152500000000 ] - [ 0.4397438100000000, 0.0341421900000000, -0.0245085000000000 ] - [ -0.0185728200000000, -0.0263149200000000, -0.0050717700000000 ] - [ -0.0264182300000000, 0.0217912300000000, -0.0054140500000000 ] - [ -0.0393553300000000, 0.0276949200000000, 0.0034022100000000 ] - [ -0.0109006100000000, -0.0006224900000000, -0.0032481100000000 ] - [ 0.0012119200000000, 0.0073767600000000, -0.0026508700000000 ] - [ -0.0023041800000000, -0.0000909100000000, -0.0004242800000000 ] - [ 0.0012017900000000, 0.0017434200000000, -0.0005736700000000 ] - [ 0.0012558300000000, -0.0017101900000000, -0.0003587900000000 ] - [ 0.0001248300000000, 0.0003403800000000, 0.0029918600000000 ] - [ -0.0003241700000000, 0.0007160100000000, 0.0011000300000000 ] - [ -0.0004600400000000, -0.0006376900000000, 0.0011015900000000 ] - [ -0.0003548300000000, -0.0000859400000000, 0.0008258700000000 ] - [ 0.0002554200000000, -0.0003064000000000, 0.0008157100000000 ] - [ 0.0001299700000000, 0.0003825100000000, 0.0008174700000000 ] - [ 0.0000662500000000, -0.0005637700000000, 0.0022126500000000 ] - [ 0.0019972900000000, -0.0009960000000000, 0.0019152800000000 ] - [ 0.0004997900000000, -0.0002815200000000, 0.0030023600000000 ] - [ -0.0224264300000000, 0.0008126800000000, 0.0176700900000000 ] - [ 0.0058303800000000, -0.0100916000000000, 0.0102671000000000 ] - [ 0.0066801000000000, 0.0107926300000000, 0.0134725100000000 ] - [ -0.0020039500000000, -0.0029149000000000, 0.0015971500000000 ] - [ -0.0021940100000000, 0.0010666400000000, 0.0026525400000000 ] - [ -0.0097068300000000, 0.0009654300000000, -0.0067303900000000 ] - [ -0.0008238500000000, 0.0000538700000000, 0.0007342900000000 ] - [ 0.0004447800000000, 0.0006743900000000, 0.0007290200000000 ] - [ 0.0003619500000000, -0.0007243400000000, 0.0007131100000000 ] - [ -0.0004342100000000, 0.0008513800000000, 0.0011157200000000 ] - [ 0.0010161000000000, -0.0000803500000000, 0.0011242300000000 ] - [ -0.0004925600000000, -0.0008400600000000, 0.0011095500000000 ] - [ 0.0048716500000000, 0.0001956800000000, -0.0019332700000000 ] - [ -0.0020994500000000, -0.0059968300000000, -0.0016467700000000 ] - [ -0.0055829900000000, 0.0040109400000000, -0.0012233300000000 ] - [ 0.0007840000000000, -0.0000802200000000, 0.0012114600000000 ] - [ 0.0008851700000000, -0.0087886600000000, -0.0053994200000000 ] - [ -0.0394640100000000, -0.0282630300000000, 0.0254285600000000 ] - [ -0.0068019300000000, 0.0021004900000000, 0.0016392300000000 ] - [ -0.0005902100000000, -0.0058530600000000, 0.0003649100000000 ] - [ -0.0312274000000000, -0.0247343400000000, -0.0265304800000000 ] - [ -0.0003229600000000, 0.0007168700000000, 0.0012132900000000 ] - [ 0.0020066900000000, -0.0010207500000000, 0.0007065800000000 ] - [ -0.0004593700000000, -0.0006399200000000, 0.0012119900000000 ] - [ -0.0007016600000000, -0.0000671600000000, 0.0011168900000000 ] - [ 0.0004091200000000, -0.0005725900000000, 0.0011158600000000 ] - [ 0.0002911200000000, 0.0006408700000000, 0.0011146700000000 ] - [ -0.0035413000000000, -0.0020643900000000, 0.0015857500000000 ] - [ 0.0001539300000000, 0.0024223600000000, 0.0011315800000000 ] - [ 0.0006606900000000, -0.0001697200000000, 0.0010061400000000 ] - [ -0.0008280200000000, -0.0000333300000000, 0.0009378800000000 ] - [ 0.0003482600000000, 0.0007327900000000, 0.0009251000000000 ] - [ 0.0004479100000000, -0.0006729500000000, 0.0009544200000000 ] - [ -0.0002633300000000, 0.0004329000000000, 0.0009063200000000 ] - [ 0.0004953800000000, 0.0000002000000000, 0.0009260500000000 ] - [ -0.0002434800000000, -0.0004545600000000, 0.0009219600000000 ] - [ -0.0006117200000000, -0.0000493800000000, 0.0008853500000000 ] - [ 0.0002626300000000, 0.0005553800000000, 0.0008852900000000 ] - [ 0.0003487200000000, -0.0005030900000000, 0.0008862200000000 ] - [ 0.0017414600000000, 0.0003606100000000, 0.0018999300000000 ] - [ -0.0002369300000000, 0.0006893100000000, 0.0009821600000000 ] - [ -0.0005376800000000, -0.0005340500000000, 0.0010511700000000 ] - [ -0.0007939500000000, -0.0001434900000000, 0.0011795900000000 ] - [ 0.0005308900000000, -0.0006213800000000, 0.0011730100000000 ] - [ 0.0002791000000000, 0.0007668400000000, 0.0011890200000000 ] - [ -0.0010096900000000, 0.0028807700000000, 0.0018963800000000 ] - [ 0.0006274300000000, 0.0000084100000000, 0.0008888200000000 ] - [ -0.0019016900000000, -0.0000407800000000, 0.0019855300000000 ] - [ -0.0009304700000000, -0.0005534800000000, 0.0014757000000000 ] - [ 0.0007011100000000, -0.0002841600000000, 0.0010424800000000 ] - [ 0.0000394500000000, 0.0009381900000000, 0.0015374700000000 ] - [ -0.0003062700000000, -0.0005485400000000, 0.0008910500000000 ] - [ -0.0003212200000000, 0.0005404000000000, 0.0008908000000000 ] - [ 0.0085007600000000, 0.0211362300000000, 0.0051586500000000 ] - [ 0.0042604900000000, -0.0014695500000000, -0.0027379100000000 ] - [ -0.0033074400000000, -0.0016565200000000, -0.0018259500000000 ] - [ -0.0012211100000000, 0.0032807200000000, -0.0019660800000000 ] - [ -0.2772860200000000, -0.0160078900000000, -0.0066013300000000 ] - [ 0.0124045800000000, -0.0188380100000000, 0.0052955100000000 ] - [ -0.0012229800000000, -0.0003830200000000, -0.0017408700000000 ] - [ -0.0079897200000000, -0.0065885400000000, -0.0082597200000000 ] - [ -0.0033876300000000, 0.0086609100000000, -0.0082347900000000 ] - [ 0.0105323000000000, -0.0019042700000000, -0.0118232300000000 ] - [ 0.0009446500000000, -0.0008417600000000, -0.0018118800000000 ] - [ 0.0002111800000000, 0.0012562200000000, -0.0017945900000000 ] - [ -0.0004658000000000, -0.0006791500000000, -0.0017295400000000 ] - [ 0.0006566900000000, -0.0003024500000000, -0.0019585400000000 ] - [ -0.0005898200000000, -0.0004174600000000, -0.0019588700000000 ] - [ -0.0000670600000000, 0.0007200500000000, -0.0019581600000000 ] - [ 0.0008518200000000, -0.0000942700000000, -0.0017280600000000 ] - [ -0.0003591500000000, 0.0007826800000000, -0.0017697800000000 ] - [ -0.0000060300000000, 0.0000018000000000, -0.0027695300000000 ] - [ -0.0151981400000000, -0.0026884400000000, 0.0127554300000000 ] - [ -0.0003270900000000, 0.0003590300000000, -0.0043314300000000 ] - [ -0.0000783300000000, 0.0001025700000000, -0.0009959700000000 ] - [ 0.0118484300000000, 0.0205904100000000, -0.0089912800000000 ] - [ 0.0000113200000000, -0.0000124400000000, -0.0026120300000000 ] - [ -0.0000044900000000, 0.0000134700000000, -0.0029800500000000 ] - [ 0.0108203100000000, 0.0179787900000000, 0.0174210500000000 ] - [ 0.0005649200000000, -0.0000527900000000, -0.0020780200000000 ] - [ 0.0001353000000000, -0.0002551500000000, -0.0032608900000000 ] - [ 0.0073877200000000, -0.0189445800000000, -0.0083830000000000 ] - [ -0.0000019500000000, -0.0000045800000000, -0.0029275900000000 ]- atom: 8 displacement: [ -0.0049999999960019, 0.0086602540401527, 0.0000000000000000 ] forces: - [ -0.0000250300000000, -0.0000157900000000, -0.0003616600000000 ] - [ -0.0002313000000000, 0.0026861200000000, 0.0024664600000000 ] - [ 0.0007824100000000, -0.0020658200000000, 0.0027278300000000 ] - [ -0.0000610100000000, -0.0001208500000000, -0.0002122100000000 ] - [ -0.0000015500000000, 0.0000057200000000, -0.0003928700000000 ] - [ 0.0000008800000000, -0.0000029800000000, -0.0003788900000000 ] - [ 0.0003601500000000, -0.0000438700000000, 0.0005260200000000 ] - [ 0.1932942600000000, -0.0388306800000000, -0.0111088100000000 ] - [ -0.0000372700000000, -0.0064712000000000, -0.0027084900000000 ] - [ -0.0185402300000000, 0.0107261000000000, -0.0015237800000000 ] - [ -0.0418246100000000, 0.0211384600000000, 0.0034854300000000 ] - [ -0.0059356100000000, 0.0020291200000000, -0.0016366800000000 ] - [ 0.0014063300000000, 0.0058389100000000, -0.0016219900000000 ] - [ -0.0010820300000000, -0.0004145000000000, 0.0000280400000000 ] - [ 0.0002278500000000, 0.0008712300000000, -0.0009602500000000 ] - [ 0.0009779100000000, -0.0008262600000000, 0.0008588400000000 ] - [ 0.0001026900000000, -0.0001370300000000, 0.0011675200000000 ] - [ -0.0001348400000000, 0.0003258700000000, 0.0005005700000000 ] - [ -0.0002199900000000, -0.0002896700000000, 0.0005268100000000 ] - [ -0.0002282400000000, -0.0001189800000000, 0.0004427600000000 ] - [ 0.0001464700000000, -0.0002190900000000, 0.0003900200000000 ] - [ 0.0000826300000000, 0.0001959400000000, 0.0004281700000000 ] - [ 0.0002458700000000, -0.0008219600000000, -0.0007036300000000 ] - [ 0.0001236100000000, 0.0000960400000000, 0.0003883200000000 ] - [ -0.0001262500000000, -0.0009573000000000, 0.0032595000000000 ] - [ -0.0087338700000000, -0.0000845100000000, 0.0066215100000000 ] - [ 0.0037811900000000, -0.0008606500000000, -0.0029161800000000 ] - [ 0.0012854700000000, 0.0070952500000000, 0.0145175800000000 ] - [ 0.0001544900000000, -0.0001106100000000, 0.0003405200000000 ] - [ -0.0002869700000000, -0.0003435600000000, 0.0003203200000000 ] - [ -0.0034583600000000, 0.0015140500000000, -0.0028399300000000 ] - [ -0.0003754900000000, 0.0000562600000000, 0.0003651700000000 ] - [ 0.0002219600000000, 0.0002782500000000, 0.0004007200000000 ] - [ 0.0001516600000000, -0.0003072500000000, 0.0003568800000000 ] - [ -0.0002524300000000, 0.0003608100000000, 0.0005512100000000 ] - [ 0.0004434600000000, -0.0002104200000000, 0.0004742600000000 ] - [ -0.0002301300000000, -0.0004282400000000, 0.0004925900000000 ] - [ 0.0022713700000000, 0.0005186200000000, -0.0001049600000000 ] - [ -0.0003499000000000, -0.0005828400000000, -0.0005029300000000 ] - [ -0.0017590100000000, 0.0014163100000000, 0.0001174600000000 ] - [ 0.0003710400000000, -0.0000385000000000, 0.0005692600000000 ] - [ -0.0003867700000000, -0.0014155400000000, -0.0010623000000000 ] - [ -0.0013235800000000, -0.0108846800000000, 0.0017888500000000 ] - [ -0.0024153900000000, 0.0019871600000000, 0.0007226300000000 ] - [ -0.0008999700000000, -0.0001385200000000, -0.0011373100000000 ] - [ -0.0008423600000000, -0.0100710800000000, -0.0031523700000000 ] - [ -0.0001518100000000, 0.0003393200000000, 0.0005687900000000 ] - [ 0.0001321700000000, 0.0000879100000000, -0.0006807500000000 ] - [ -0.0002185700000000, -0.0003011200000000, 0.0005684400000000 ] - [ -0.0003287500000000, -0.0000280400000000, 0.0005297200000000 ] - [ 0.0001913100000000, -0.0002698300000000, 0.0005304000000000 ] - [ 0.0001404300000000, 0.0003038800000000, 0.0005298400000000 ] - [ -0.0013519100000000, -0.0009761400000000, 0.0002093800000000 ] - [ -0.0002832600000000, 0.0023737800000000, 0.0009535900000000 ] - [ 0.0001740100000000, -0.0000311200000000, 0.0003619400000000 ] - [ -0.0004540000000000, 0.0000122200000000, 0.0004814400000000 ] - [ 0.0001894600000000, 0.0003975800000000, 0.0004721000000000 ] - [ 0.0002157000000000, -0.0003798000000000, 0.0005061900000000 ] - [ -0.0001241700000000, 0.0002392700000000, 0.0003915400000000 ] - [ 0.0002534800000000, 0.0000014200000000, 0.0003905800000000 ] - [ -0.0001434400000000, -0.0002377800000000, 0.0003864200000000 ] - [ -0.0002684200000000, -0.0000309300000000, 0.0004084700000000 ] - [ 0.0001049600000000, 0.0002483900000000, 0.0004078000000000 ] - [ 0.0001625800000000, -0.0002148700000000, 0.0004087300000000 ] - [ 0.0014173100000000, 0.0009464500000000, 0.0025224600000000 ] - [ -0.0001180500000000, 0.0002557600000000, 0.0003781100000000 ] - [ -0.0002278900000000, -0.0000967000000000, 0.0004008700000000 ] - [ -0.0003900000000000, -0.0000659500000000, 0.0005489300000000 ] - [ 0.0002563300000000, -0.0003077000000000, 0.0005381300000000 ] - [ 0.0001452100000000, 0.0003790500000000, 0.0005645800000000 ] - [ -0.0017996200000000, 0.0035169400000000, 0.0021685600000000 ] - [ 0.0003135600000000, 0.0000110300000000, 0.0004304400000000 ] - [ -0.0015868900000000, -0.0013313400000000, 0.0025724100000000 ] - [ -0.0005125900000000, -0.0000944000000000, 0.0012047300000000 ] - [ 0.0000604300000000, 0.0001567200000000, 0.0004033700000000 ] - [ 0.0000478600000000, 0.0002334700000000, 0.0009791200000000 ] - [ -0.0001443800000000, -0.0002793200000000, 0.0004302100000000 ] - [ -0.0001673200000000, 0.0002649900000000, 0.0004307400000000 ] - [ 0.0043457800000000, 0.0029352900000000, 0.0021356200000000 ] - [ 0.0017231300000000, 0.0014396800000000, -0.0022960500000000 ] - [ -0.0003310700000000, -0.0022131200000000, -0.0009579700000000 ] - [ -0.0019134200000000, 0.0002149100000000, -0.0030679000000000 ] - [ -0.1254294200000000, 0.0284537600000000, -0.0027679900000000 ] - [ 0.0049043900000000, -0.0124068100000000, 0.0023260500000000 ] - [ -0.0005591500000000, -0.0000236900000000, -0.0007651600000000 ] - [ -0.0044790700000000, -0.0051572900000000, -0.0068144700000000 ] - [ 0.0001363800000000, 0.0006260400000000, 0.0006988700000000 ] - [ 0.0036963700000000, 0.0009382000000000, -0.0044169900000000 ] - [ 0.0004291800000000, -0.0004751800000000, -0.0008299700000000 ] - [ 0.0001161500000000, 0.0005335900000000, -0.0007792200000000 ] - [ -0.0002784900000000, -0.0003838400000000, -0.0007847900000000 ] - [ 0.0002988000000000, -0.0001573700000000, -0.0009231600000000 ] - [ -0.0002839200000000, -0.0001775100000000, -0.0009249100000000 ] - [ -0.0000140800000000, 0.0003376100000000, -0.0009249900000000 ] - [ 0.0004484200000000, -0.0001181500000000, -0.0008428900000000 ] - [ -0.0001499000000000, 0.0004657700000000, -0.0008451100000000 ] - [ -0.0000072900000000, 0.0000130900000000, -0.0012817800000000 ] - [ -0.0073202300000000, 0.0093908300000000, 0.0061036200000000 ] - [ -0.0000074300000000, 0.0017822100000000, -0.0020393900000000 ] - [ -0.0000916900000000, 0.0009267800000000, -0.0006437900000000 ] - [ 0.0026265100000000, 0.0027665900000000, -0.0000660700000000 ] - [ -0.0000060600000000, -0.0000304900000000, -0.0012408100000000 ] - [ -0.0000002800000000, -0.0000021600000000, -0.0013889800000000 ] - [ 0.0021110400000000, 0.0020636800000000, 0.0044672300000000 ] - [ 0.0008969400000000, -0.0007552600000000, -0.0005911500000000 ] - [ 0.0003174000000000, -0.0002725000000000, -0.0016879300000000 ] - [ 0.0066190200000000, -0.0161527200000000, -0.0099558500000000 ] - [ -0.0000012500000000, -0.0000128900000000, -0.0014014200000000 ]- atom: 8 displacement: [ 0.0049999999960019, -0.0086602540401527, 0.0000000000000000 ] forces: - [ 0.0000252400000000, 0.0000162900000000, 0.0003599600000000 ] - [ 0.0002012100000000, -0.0026887900000000, -0.0024833900000000 ] - [ -0.0007810300000000, 0.0020661100000000, -0.0027369600000000 ] - [ 0.0000607200000000, 0.0001202800000000, 0.0002153900000000 ] - [ 0.0000020000000000, -0.0000055500000000, 0.0003923500000000 ] - [ -0.0000011600000000, 0.0000031800000000, 0.0003809400000000 ] - [ -0.0003858700000000, 0.0000522100000000, -0.0005613400000000 ] - [ -0.1961521800000000, 0.0378677600000000, 0.0106696400000000 ] - [ 0.0001470800000000, 0.0065151900000000, 0.0027197500000000 ] - [ 0.0182660300000000, -0.0107361100000000, 0.0015293100000000 ] - [ 0.0427871700000000, -0.0216064000000000, -0.0034883400000000 ] - [ 0.0059336400000000, -0.0020822100000000, 0.0016389400000000 ] - [ -0.0014351100000000, -0.0057855900000000, 0.0016168000000000 ] - [ 0.0011469800000000, 0.0003761500000000, -0.0000468300000000 ] - [ -0.0002936400000000, -0.0009092500000000, 0.0009336800000000 ] - [ -0.0009750900000000, 0.0009040300000000, -0.0008727700000000 ] - [ -0.0000798700000000, 0.0001278200000000, -0.0011343100000000 ] - [ 0.0001385300000000, -0.0003495300000000, -0.0005331700000000 ] - [ 0.0002388200000000, 0.0003063600000000, -0.0005600700000000 ] - [ 0.0002068100000000, 0.0001103800000000, -0.0004118800000000 ] - [ -0.0001310200000000, 0.0002075000000000, -0.0003614900000000 ] - [ -0.0000816600000000, -0.0001747600000000, -0.0003984000000000 ] - [ -0.0002508600000000, 0.0008421200000000, 0.0007299000000000 ] - [ -0.0000473600000000, -0.0000616800000000, -0.0003674800000000 ] - [ 0.0001036600000000, 0.0009306500000000, -0.0031968000000000 ] - [ 0.0087206400000000, 0.0001190700000000, -0.0066693400000000 ] - [ -0.0037981600000000, 0.0008976600000000, 0.0028602300000000 ] - [ -0.0012538100000000, -0.0070548500000000, -0.0143871500000000 ] - [ -0.0001610200000000, 0.0000253600000000, -0.0003200600000000 ] - [ 0.0002134800000000, 0.0003816500000000, -0.0002945400000000 ] - [ 0.0034101500000000, -0.0015110400000000, 0.0027965200000000 ] - [ 0.0003199600000000, -0.0000140300000000, -0.0003478100000000 ] - [ -0.0001547400000000, -0.0002488400000000, -0.0003828600000000 ] - [ -0.0001567800000000, 0.0002323900000000, -0.0003392300000000 ] - [ 0.0003200600000000, -0.0003968900000000, -0.0005721200000000 ] - [ -0.0005048300000000, 0.0001662200000000, -0.0004976800000000 ] - [ 0.0002242300000000, 0.0005028200000000, -0.0005162000000000 ] - [ -0.0021972200000000, -0.0005613900000000, 0.0000764800000000 ] - [ 0.0002772500000000, 0.0005454000000000, 0.0004763200000000 ] - [ 0.0017464600000000, -0.0013317400000000, -0.0001423200000000 ] - [ -0.0003543600000000, 0.0000305500000000, -0.0005418900000000 ] - [ 0.0004005300000000, 0.0013796600000000, 0.0010277500000000 ] - [ 0.0011397600000000, 0.0108310600000000, -0.0017002100000000 ] - [ 0.0023582300000000, -0.0019968400000000, -0.0006682500000000 ] - [ 0.0009318000000000, 0.0001009600000000, 0.0011839000000000 ] - [ 0.0006796800000000, 0.0100446100000000, 0.0030854000000000 ] - [ 0.0001509200000000, -0.0003214500000000, -0.0005415000000000 ] - [ -0.0000848500000000, -0.0000433800000000, 0.0006937400000000 ] - [ 0.0002034500000000, 0.0002903200000000, -0.0005416600000000 ] - [ 0.0003538700000000, 0.0000358000000000, -0.0005635900000000 ] - [ -0.0002102800000000, 0.0002877300000000, -0.0005641800000000 ] - [ -0.0001460800000000, -0.0003305300000000, -0.0005646900000000 ] - [ 0.0013631300000000, 0.0009105200000000, -0.0001932800000000 ] - [ 0.0002171300000000, -0.0023339700000000, -0.0009323000000000 ] - [ -0.0001947300000000, 0.0000394400000000, -0.0003934100000000 ] - [ 0.0003926600000000, 0.0000305200000000, -0.0004667100000000 ] - [ -0.0001232700000000, -0.0003690500000000, -0.0004562500000000 ] - [ -0.0002242400000000, 0.0003094800000000, -0.0004907500000000 ] - [ 0.0001888800000000, -0.0002664400000000, -0.0004078000000000 ] - [ -0.0003150100000000, -0.0000444000000000, -0.0004053600000000 ] - [ 0.0001349500000000, 0.0003095900000000, -0.0004045800000000 ] - [ 0.0003259200000000, -0.0000118600000000, -0.0004254600000000 ] - [ -0.0001707900000000, -0.0002758600000000, -0.0004262300000000 ] - [ -0.0001548300000000, 0.0002872500000000, -0.0004250400000000 ] - [ -0.0014216400000000, -0.0009561000000000, -0.0025134400000000 ] - [ 0.0001209500000000, -0.0002786400000000, -0.0004114600000000 ] - [ 0.0002460400000000, 0.0001106800000000, -0.0004325100000000 ] - [ 0.0003623900000000, 0.0000573200000000, -0.0005148900000000 ] - [ -0.0002338000000000, 0.0002859000000000, -0.0005019300000000 ] - [ -0.0001380500000000, -0.0003496200000000, -0.0005289600000000 ] - [ 0.0018152900000000, -0.0035166900000000, -0.0021650000000000 ] - [ -0.0002618600000000, 0.0000328400000000, -0.0004176400000000 ] - [ 0.0015799100000000, 0.0013418600000000, -0.0025642100000000 ] - [ 0.0005334200000000, 0.0001014200000000, -0.0012436400000000 ] - [ -0.0000754800000000, -0.0001421700000000, -0.0004401800000000 ] - [ -0.0000512200000000, -0.0002545400000000, -0.0010172800000000 ] - [ 0.0001568700000000, 0.0002127700000000, -0.0004161800000000 ] - [ 0.0001036100000000, -0.0002405600000000, -0.0004163900000000 ] - [ -0.0043930900000000, -0.0029327300000000, -0.0021404400000000 ] - [ -0.0017242500000000, -0.0014607500000000, 0.0023150100000000 ] - [ 0.0003062100000000, 0.0022258500000000, 0.0009920700000000 ] - [ 0.0019308300000000, -0.0002097200000000, 0.0030983100000000 ] - [ 0.1279447900000000, -0.0269566700000000, 0.0029188800000000 ] - [ -0.0048502600000000, 0.0124016700000000, -0.0023311400000000 ] - [ 0.0005523200000000, 0.0000335000000000, 0.0007708500000000 ] - [ 0.0044480600000000, 0.0051319800000000, 0.0067824800000000 ] - [ -0.0001109900000000, -0.0006443400000000, -0.0006698300000000 ] - [ -0.0036806000000000, -0.0009377200000000, 0.0044003700000000 ] - [ -0.0004382300000000, 0.0004734200000000, 0.0008359900000000 ] - [ -0.0001116900000000, -0.0005312500000000, 0.0007846200000000 ] - [ 0.0002794500000000, 0.0003882900000000, 0.0007837300000000 ] - [ -0.0002968600000000, 0.0001631800000000, 0.0009246700000000 ] - [ 0.0002871300000000, 0.0001735200000000, 0.0009275500000000 ] - [ 0.0000087300000000, -0.0003398300000000, 0.0009271700000000 ] - [ -0.0004464600000000, 0.0001094200000000, 0.0008413000000000 ] - [ 0.0001624600000000, -0.0004697000000000, 0.0008429300000000 ] - [ 0.0000097400000000, -0.0000135000000000, 0.0013913700000000 ] - [ 0.0072809000000000, -0.0096595100000000, -0.0058838600000000 ] - [ 0.0000137600000000, -0.0017672800000000, 0.0019438700000000 ] - [ 0.0000942000000000, -0.0009232900000000, 0.0005518400000000 ] - [ -0.0025785600000000, -0.0026688900000000, 0.0000838400000000 ] - [ 0.0000060700000000, 0.0000297900000000, 0.0013369500000000 ] - [ -0.0000018200000000, 0.0000020400000000, 0.0012998500000000 ] - [ -0.0020730700000000, -0.0019839000000000, -0.0045031100000000 ] - [ -0.0008944100000000, 0.0007505500000000, 0.0006898300000000 ] - [ -0.0003203800000000, 0.0002723400000000, 0.0017925900000000 ] - [ -0.0066525400000000, 0.0162329300000000, 0.0099299300000000 ] - [ 0.0000009600000000, 0.0000144500000000, 0.0012947600000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000445800000000, -0.0000056000000000, -0.0009873200000000 ] - [ -0.0068135000000000, -0.0008734100000000, 0.0000559200000000 ] - [ -0.0000094000000000, -0.0004207500000000, 0.0024458800000000 ] - [ -0.0000572200000000, 0.0000002900000000, -0.0008304800000000 ] - [ 0.0000092000000000, 0.0000005000000000, -0.0011172900000000 ] - [ 0.0000010900000000, -0.0000001700000000, -0.0010530100000000 ] - [ 0.0010345300000000, -0.0000901800000000, 0.0016853200000000 ] - [ 0.0245706500000000, 0.0007901600000000, -0.0975538000000000 ] - [ -0.0014999500000000, -0.0053419100000000, -0.0077799100000000 ] - [ -0.0023027400000000, 0.0044523800000000, -0.0077786200000000 ] - [ -0.0035937700000000, 0.0019689200000000, -0.0116467600000000 ] - [ -0.0033032100000000, -0.0000340700000000, -0.0028946400000000 ] - [ 0.0010328200000000, 0.0025161700000000, -0.0031604300000000 ] - [ 0.0004469800000000, 0.0002693500000000, 0.0004403300000000 ] - [ 0.0008347900000000, -0.0009452700000000, 0.0029323200000000 ] - [ 0.0003600600000000, 0.0009150500000000, 0.0029338300000000 ] - [ 0.0002997900000000, -0.0000216500000000, 0.0016645500000000 ] - [ -0.0004428900000000, 0.0009335300000000, 0.0016731400000000 ] - [ -0.0005974500000000, -0.0008395400000000, 0.0016527700000000 ] - [ -0.0012068900000000, -0.0001078200000000, 0.0019090700000000 ] - [ 0.0008694400000000, -0.0010979400000000, 0.0019885400000000 ] - [ 0.0006977200000000, 0.0011892000000000, 0.0019218100000000 ] - [ -0.0001746800000000, 0.0006978700000000, 0.0024953500000000 ] - [ 0.0007409500000000, -0.0011832200000000, 0.0010303900000000 ] - [ -0.0002537600000000, -0.0011024600000000, 0.0035093300000000 ] - [ -0.0087229300000000, 0.0000789400000000, 0.0077024300000000 ] - [ -0.0007573700000000, -0.0086101200000000, 0.0093362000000000 ] - [ -0.0015141200000000, 0.0111974200000000, 0.0154708100000000 ] - [ -0.0013711600000000, -0.0010665600000000, 0.0007247100000000 ] - [ -0.0009795600000000, 0.0007840200000000, 0.0011703100000000 ] - [ -0.0059914400000000, -0.0005131500000000, -0.0054133800000000 ] - [ -0.0009699800000000, 0.0000261800000000, 0.0011530400000000 ] - [ 0.0005335700000000, 0.0008339400000000, 0.0011696300000000 ] - [ 0.0004629500000000, -0.0008441400000000, 0.0011699300000000 ] - [ -0.0005290200000000, 0.0009491400000000, 0.0013525300000000 ] - [ 0.0010987300000000, -0.0001111200000000, 0.0014275900000000 ] - [ -0.0006100500000000, -0.0008975800000000, 0.0013284900000000 ] - [ 0.0019892200000000, 0.0009926100000000, 0.0006927400000000 ] - [ 0.0000878900000000, -0.0015419500000000, 0.0001363000000000 ] - [ -0.0011783500000000, 0.0012874600000000, 0.0001325200000000 ] - [ 0.0010642300000000, -0.0001176700000000, 0.0016559400000000 ] - [ 0.0013995600000000, -0.0049712300000000, -0.0049956600000000 ] - [ -0.0345468400000000, -0.0207553600000000, 0.0119577000000000 ] - [ 0.0035793000000000, 0.0010146900000000, -0.0047144000000000 ] - [ -0.0019125200000000, 0.0024689500000000, -0.0045771900000000 ] - [ 0.0183657300000000, 0.0092289600000000, 0.0015435400000000 ] - [ -0.0004304300000000, 0.0009787300000000, 0.0016546700000000 ] - [ 0.0019625300000000, -0.0006601300000000, 0.0010293200000000 ] - [ -0.0006330900000000, -0.0008625800000000, 0.0016549300000000 ] - [ -0.0010230900000000, -0.0001028000000000, 0.0016017700000000 ] - [ 0.0006034600000000, -0.0008360800000000, 0.0016007400000000 ] - [ 0.0004240500000000, 0.0009382200000000, 0.0016005000000000 ] - [ -0.0012841300000000, -0.0011539700000000, 0.0007198500000000 ] - [ -0.0003368900000000, 0.0029342100000000, 0.0011691500000000 ] - [ 0.0009266100000000, -0.0001294300000000, 0.0014420300000000 ] - [ -0.0007702000000000, 0.0000108200000000, 0.0011524100000000 ] - [ 0.0003861400000000, 0.0006391900000000, 0.0011679400000000 ] - [ 0.0003351500000000, -0.0006877700000000, 0.0011689200000000 ] - [ -0.0003690700000000, 0.0007991100000000, 0.0012397300000000 ] - [ 0.0008926800000000, -0.0000925100000000, 0.0012354100000000 ] - [ -0.0005280200000000, -0.0007248100000000, 0.0012398200000000 ] - [ -0.0008579800000000, -0.0000498800000000, 0.0012226700000000 ] - [ 0.0003862600000000, 0.0007673400000000, 0.0012211000000000 ] - [ 0.0004721000000000, -0.0007176500000000, 0.0012231000000000 ] - [ -0.0020531800000000, 0.0008940600000000, -0.0007867000000000 ] - [ -0.0003086700000000, 0.0008706600000000, 0.0014320300000000 ] - [ -0.0005946300000000, -0.0007009400000000, 0.0014445000000000 ] - [ -0.0010797400000000, -0.0001459300000000, 0.0016242800000000 ] - [ 0.0006833800000000, -0.0008757400000000, 0.0016376300000000 ] - [ 0.0004153900000000, 0.0010127800000000, 0.0016351300000000 ] - [ 0.0007131300000000, -0.0015813400000000, -0.0010561000000000 ] - [ 0.0009179400000000, -0.0000042800000000, 0.0012466100000000 ] - [ -0.0000018100000000, 0.0011825600000000, -0.0011166700000000 ] - [ -0.0015019100000000, 0.0000278800000000, 0.0014488700000000 ] - [ 0.0005547900000000, -0.0013018500000000, 0.0012692000000000 ] - [ 0.0003051200000000, 0.0007034400000000, 0.0007931500000000 ] - [ -0.0004648200000000, -0.0007939400000000, 0.0012525100000000 ] - [ -0.0004558700000000, 0.0007998400000000, 0.0012528000000000 ] - [ 0.0030534700000000, 0.0044086000000000, 0.0086666300000000 ] - [ 0.0004779000000000, -0.0019816900000000, -0.0003455500000000 ] - [ -0.0010880500000000, 0.0035379700000000, -0.0013413300000000 ] - [ 0.0019683500000000, -0.0013476100000000, -0.0014199200000000 ] - [ 0.0323292800000000, 0.0056388600000000, 0.0521488300000000 ] - [ 0.0018612400000000, -0.0044870700000000, 0.0095345200000000 ] - [ -0.0013182000000000, -0.0004350800000000, -0.0025819000000000 ] - [ -0.0041282800000000, -0.0058818300000000, -0.0079196300000000 ] - [ -0.0036571000000000, 0.0046112100000000, -0.0064645300000000 ] - [ 0.0032357700000000, 0.0004132700000000, -0.0042055500000000 ] - [ 0.0010437600000000, -0.0008159500000000, -0.0025782000000000 ] - [ 0.0002013300000000, 0.0012652300000000, -0.0025590500000000 ] - [ -0.0009433400000000, -0.0002333700000000, -0.0029193300000000 ] - [ 0.0009189300000000, -0.0005147800000000, -0.0027264800000000 ] - [ -0.0009051300000000, -0.0005373300000000, -0.0027235300000000 ] - [ -0.0000117300000000, 0.0010526100000000, -0.0027273100000000 ] - [ 0.0007073100000000, -0.0006957100000000, -0.0028936600000000 ] - [ 0.0003131900000000, 0.0009511300000000, -0.0029745600000000 ] - [ -0.0000069000000000, -0.0000075700000000, -0.0039902100000000 ] - [ -0.0185864500000000, -0.0024871100000000, 0.0364007700000000 ] - [ 0.0006721000000000, 0.0004317400000000, -0.0049035100000000 ] - [ -0.0017711400000000, -0.0001883200000000, -0.0053902200000000 ] - [ 0.0078806400000000, 0.0128262000000000, -0.0043192300000000 ] - [ -0.0000155400000000, -0.0000075100000000, -0.0038560400000000 ] - [ 0.0000018700000000, 0.0000023300000000, -0.0040071800000000 ] - [ -0.0026544200000000, -0.0050754300000000, 0.0037493200000000 ] - [ -0.0000225000000000, -0.0003908300000000, -0.0031360500000000 ] - [ 0.0002969200000000, 0.0002537400000000, -0.0033856200000000 ] - [ 0.0026858200000000, -0.0025504000000000, 0.0054986500000000 ] - [ -0.0000092600000000, 0.0000046400000000, -0.0040114800000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000441700000000, 0.0000062800000000, 0.0009789100000000 ] - [ 0.0066765400000000, 0.0008571800000000, -0.0001888700000000 ] - [ 0.0000157800000000, 0.0004013500000000, -0.0024085300000000 ] - [ 0.0000567600000000, 0.0000003400000000, 0.0008314500000000 ] - [ -0.0000084700000000, -0.0000006700000000, 0.0011087800000000 ] - [ -0.0000013400000000, 0.0000001200000000, 0.0010478700000000 ] - [ -0.0010446700000000, 0.0000984900000000, -0.0017123800000000 ] - [ -0.0215855200000000, -0.0007010100000000, 0.0971506000000000 ] - [ 0.0015542000000000, 0.0052944800000000, 0.0077357000000000 ] - [ 0.0023197700000000, -0.0044858800000000, 0.0077367200000000 ] - [ 0.0033849200000000, -0.0018280500000000, 0.0117052500000000 ] - [ 0.0031858000000000, -0.0000024700000000, 0.0028730100000000 ] - [ -0.0010322300000000, -0.0024110600000000, 0.0031403400000000 ] - [ -0.0004000800000000, -0.0003126900000000, -0.0004425800000000 ] - [ -0.0009031400000000, 0.0009308200000000, -0.0029536000000000 ] - [ -0.0003490500000000, -0.0008561500000000, -0.0029524100000000 ] - [ -0.0002841000000000, 0.0000142700000000, -0.0016072600000000 ] - [ 0.0004386100000000, -0.0009442200000000, -0.0016983300000000 ] - [ 0.0006086900000000, 0.0008418500000000, -0.0016777900000000 ] - [ 0.0011893600000000, 0.0000965000000000, -0.0018694900000000 ] - [ -0.0008551200000000, 0.0010922300000000, -0.0019515300000000 ] - [ -0.0007028200000000, -0.0011708000000000, -0.0018835300000000 ] - [ 0.0001735300000000, -0.0006752100000000, -0.0024300400000000 ] - [ -0.0006723600000000, 0.0012223500000000, -0.0010089200000000 ] - [ 0.0002395300000000, 0.0010770300000000, -0.0034277600000000 ] - [ 0.0085954300000000, -0.0000606900000000, -0.0076484400000000 ] - [ 0.0007381200000000, 0.0084397000000000, -0.0092015300000000 ] - [ 0.0014820100000000, -0.0109209500000000, -0.0151535300000000 ] - [ 0.0013751400000000, 0.0009798900000000, -0.0007035300000000 ] - [ 0.0009021500000000, -0.0007520000000000, -0.0011420500000000 ] - [ 0.0059643900000000, 0.0005205300000000, 0.0053748000000000 ] - [ 0.0009038700000000, 0.0000150600000000, -0.0011309100000000 ] - [ -0.0004608100000000, -0.0007945500000000, -0.0011481800000000 ] - [ -0.0004611400000000, 0.0007588400000000, -0.0011457300000000 ] - [ 0.0005941700000000, -0.0009800800000000, -0.0013592000000000 ] - [ -0.0011531700000000, 0.0000671700000000, -0.0014339700000000 ] - [ 0.0006016000000000, 0.0009668400000000, -0.0013359200000000 ] - [ -0.0018735000000000, -0.0010271100000000, -0.0007229300000000 ] - [ -0.0001704400000000, 0.0014437700000000, -0.0001672300000000 ] - [ 0.0011394100000000, -0.0011818800000000, -0.0001705300000000 ] - [ -0.0010478000000000, 0.0001075200000000, -0.0016158300000000 ] - [ -0.0014076100000000, 0.0049221600000000, 0.0049515900000000 ] - [ 0.0346620600000000, 0.0208161000000000, -0.0119127500000000 ] - [ -0.0036105700000000, -0.0010264300000000, 0.0047377300000000 ] - [ 0.0019222300000000, -0.0025105300000000, 0.0046052000000000 ] - [ -0.0183641400000000, -0.0092405800000000, -0.0016546600000000 ] - [ 0.0004318800000000, -0.0009609900000000, -0.0016141700000000 ] - [ -0.0018813600000000, 0.0006915200000000, -0.0010114600000000 ] - [ 0.0006173400000000, 0.0008538900000000, -0.0016159600000000 ] - [ 0.0010377100000000, 0.0001110700000000, -0.0016305900000000 ] - [ -0.0006178600000000, 0.0008441800000000, -0.0016297500000000 ] - [ -0.0004233700000000, -0.0009567800000000, -0.0016308700000000 ] - [ 0.0012715400000000, 0.0010786800000000, -0.0007091800000000 ] - [ 0.0002732600000000, -0.0028558600000000, -0.0011449100000000 ] - [ -0.0009299000000000, 0.0001379700000000, -0.0014635000000000 ] - [ 0.0006921300000000, 0.0000303400000000, -0.0011299500000000 ] - [ -0.0003126800000000, -0.0005950300000000, -0.0011458400000000 ] - [ -0.0003336500000000, 0.0006039900000000, -0.0011468400000000 ] - [ 0.0004331800000000, -0.0008268500000000, -0.0012450900000000 ] - [ -0.0009544800000000, 0.0000501100000000, -0.0012378800000000 ] - [ 0.0005214900000000, 0.0007966200000000, -0.0012478800000000 ] - [ 0.0009105200000000, 0.0000069300000000, -0.0012262600000000 ] - [ -0.0004495000000000, -0.0007912900000000, -0.0012262800000000 ] - [ -0.0004626100000000, 0.0007864400000000, -0.0012249800000000 ] - [ 0.0020972800000000, -0.0009052400000000, 0.0008499800000000 ] - [ 0.0003017100000000, -0.0008775600000000, -0.0014554700000000 ] - [ 0.0006038900000000, 0.0006991900000000, -0.0014661100000000 ] - [ 0.0010546700000000, 0.0001353200000000, -0.0015798700000000 ] - [ -0.0006602900000000, 0.0008578800000000, -0.0015911400000000 ] - [ -0.0004118000000000, -0.0009841900000000, -0.0015885600000000 ] - [ -0.0007228800000000, 0.0016229400000000, 0.0011168100000000 ] - [ -0.0008584300000000, 0.0000467900000000, -0.0012322200000000 ] - [ -0.0000278100000000, -0.0011993000000000, 0.0011793100000000 ] - [ 0.0015222400000000, -0.0000226000000000, -0.0014785600000000 ] - [ -0.0005677800000000, 0.0013141400000000, -0.0012963700000000 ] - [ -0.0003036200000000, -0.0007198800000000, -0.0008177700000000 ] - [ 0.0004719100000000, 0.0007205300000000, -0.0012361300000000 ] - [ 0.0003885300000000, -0.0007664100000000, -0.0012354500000000 ] - [ -0.0029962600000000, -0.0043114200000000, -0.0086466000000000 ] - [ -0.0004513600000000, 0.0019913800000000, 0.0003130800000000 ] - [ 0.0010738100000000, -0.0035716900000000, 0.0013210200000000 ] - [ -0.0020029500000000, 0.0013765600000000, 0.0014030500000000 ] - [ -0.0336387500000000, -0.0058277900000000, -0.0525856400000000 ] - [ -0.0018214600000000, 0.0044348500000000, -0.0095173600000000 ] - [ 0.0012992800000000, 0.0004400300000000, 0.0025724300000000 ] - [ 0.0040168100000000, 0.0057991700000000, 0.0078048800000000 ] - [ 0.0036126600000000, -0.0045287600000000, 0.0063712200000000 ] - [ -0.0031464200000000, -0.0004367400000000, 0.0041537200000000 ] - [ -0.0010440600000000, 0.0008076500000000, 0.0025691500000000 ] - [ -0.0001947400000000, -0.0012516100000000, 0.0025493400000000 ] - [ 0.0009377300000000, 0.0002297500000000, 0.0029037000000000 ] - [ -0.0009101500000000, 0.0005182400000000, 0.0027112100000000 ] - [ 0.0009037000000000, 0.0005284200000000, 0.0027097100000000 ] - [ 0.0000044700000000, -0.0010478600000000, 0.0027129200000000 ] - [ -0.0006957200000000, 0.0006853700000000, 0.0028776200000000 ] - [ -0.0003044500000000, -0.0009459300000000, 0.0029579100000000 ] - [ 0.0000101100000000, 0.0000076200000000, 0.0040607300000000 ] - [ 0.0172490800000000, 0.0022898500000000, -0.0356651300000000 ] - [ -0.0006639500000000, -0.0004246900000000, 0.0047797400000000 ] - [ 0.0017853300000000, 0.0001877700000000, 0.0053020100000000 ] - [ -0.0078395800000000, -0.0127179700000000, 0.0043234100000000 ] - [ 0.0000151000000000, 0.0000072300000000, 0.0039160100000000 ] - [ -0.0000059600000000, -0.0000029500000000, 0.0039086000000000 ] - [ 0.0027169300000000, 0.0052178900000000, -0.0036542400000000 ] - [ 0.0000238400000000, 0.0003792100000000, 0.0032036600000000 ] - [ -0.0003020700000000, -0.0002566500000000, 0.0034440900000000 ] - [ -0.0026431600000000, 0.0024118100000000, -0.0056985200000000 ] - [ 0.0000091000000000, -0.0000031600000000, 0.0038932200000000 ]- atom: 79 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001001200000000, -0.0001280900000000, -0.0000715600000000 ] - [ 0.0012510700000000, 0.0041851900000000, -0.0047937800000000 ] - [ 0.0102647800000000, -0.0009302900000000, -0.0102114800000000 ] - [ 0.0000751700000000, -0.0001557500000000, 0.0013377000000000 ] - [ -0.0000014700000000, 0.0000056000000000, 0.0008213300000000 ] - [ 0.0000097400000000, -0.0000017800000000, 0.0008829800000000 ] - [ -0.0008127100000000, 0.0001723700000000, -0.0011648300000000 ] - [ -0.0085548600000000, 0.0001437800000000, 0.0030234700000000 ] - [ 0.0872664700000000, 0.1003109500000000, -0.0116083200000000 ] - [ 0.0017654000000000, -0.0106304300000000, 0.0029394000000000 ] - [ -0.0131553900000000, 0.0183637900000000, 0.0048177900000000 ] - [ 0.2771018200000000, -0.0191402600000000, -0.0324513400000000 ] - [ -0.0177989800000000, -0.0157085400000000, 0.0053211600000000 ] - [ 0.0033634200000000, 0.0015290200000000, -0.0010828200000000 ] - [ 0.0003559100000000, -0.0041939800000000, -0.0019533600000000 ] - [ -0.0030422800000000, 0.0009026400000000, 0.0001872900000000 ] - [ -0.0001075500000000, 0.0006238500000000, -0.0010737300000000 ] - [ 0.0002782500000000, -0.0008100800000000, -0.0012190600000000 ] - [ 0.0005710700000000, 0.0006341900000000, -0.0011869600000000 ] - [ 0.0006531600000000, 0.0001246100000000, -0.0008916100000000 ] - [ -0.0004853300000000, 0.0003809200000000, -0.0009679900000000 ] - [ -0.0001067000000000, -0.0007352400000000, -0.0009435800000000 ] - [ 0.0004228400000000, -0.0015255500000000, -0.0031455600000000 ] - [ 0.0080198400000000, 0.0005538500000000, 0.0040676400000000 ] - [ 0.0010667900000000, -0.0001328000000000, -0.0011233400000000 ] - [ 0.0050021300000000, 0.0003690800000000, -0.0036853500000000 ] - [ -0.0031724300000000, 0.0000057200000000, -0.0056554900000000 ] - [ -0.0019058900000000, -0.0063267600000000, -0.0036429800000000 ] - [ -0.0051969800000000, -0.0037404100000000, 0.0021387200000000 ] - [ -0.0010630100000000, 0.0073754500000000, 0.0012213800000000 ] - [ -0.0067547700000000, -0.0006211500000000, -0.0002449800000000 ] - [ 0.0004339100000000, -0.0000346900000000, -0.0009356500000000 ] - [ -0.0002883000000000, -0.0003747600000000, -0.0009442900000000 ] - [ -0.0001678000000000, 0.0004352400000000, -0.0009702100000000 ] - [ 0.0004397000000000, -0.0009203100000000, -0.0009990900000000 ] - [ -0.0009825900000000, 0.0000254600000000, -0.0010530000000000 ] - [ 0.0006403000000000, 0.0007604700000000, -0.0010424200000000 ] - [ 0.0034076500000000, 0.0020811400000000, -0.0036328400000000 ] - [ -0.0022471400000000, -0.0006982200000000, -0.0030233400000000 ] - [ -0.0009332400000000, 0.0036306800000000, -0.0019563400000000 ] - [ -0.0007093900000000, 0.0000651600000000, -0.0011414900000000 ] - [ 0.0578763600000000, -0.0283562500000000, -0.0566573300000000 ] - [ 0.0000134600000000, 0.0075867300000000, -0.0007235100000000 ] - [ -0.0094650500000000, -0.0001198800000000, 0.0051208800000000 ] - [ 0.0598653600000000, -0.0290299700000000, 0.0603212300000000 ] - [ 0.0014938500000000, 0.0103029700000000, 0.0055874300000000 ] - [ 0.0002957800000000, -0.0006468400000000, -0.0011388500000000 ] - [ -0.0042305700000000, 0.0004945400000000, -0.0004639300000000 ] - [ 0.0004125000000000, 0.0005839100000000, -0.0011408800000000 ] - [ 0.0008154600000000, 0.0000777000000000, -0.0012508900000000 ] - [ -0.0004753400000000, 0.0006707600000000, -0.0012521600000000 ] - [ -0.0003411600000000, -0.0007416000000000, -0.0012498100000000 ] - [ 0.0010321600000000, 0.0029474500000000, 0.0025249000000000 ] - [ 0.0011089700000000, -0.0033203600000000, 0.0021587000000000 ] - [ -0.0001667200000000, 0.0000550100000000, -0.0005444500000000 ] - [ 0.0011844900000000, 0.0000823900000000, -0.0013085600000000 ] - [ -0.0005931000000000, -0.0010073500000000, -0.0012246300000000 ] - [ -0.0006727400000000, 0.0009484400000000, -0.0011886800000000 ] - [ 0.0005170400000000, -0.0007332900000000, -0.0006716100000000 ] - [ -0.0008862100000000, -0.0000471700000000, -0.0007046000000000 ] - [ 0.0003466700000000, 0.0007882400000000, -0.0006770100000000 ] - [ 0.0006253600000000, -0.0000087100000000, -0.0009112000000000 ] - [ -0.0003227600000000, -0.0005351900000000, -0.0009123400000000 ] - [ -0.0003041500000000, 0.0005488000000000, -0.0009113600000000 ] - [ -0.0184887900000000, -0.0006028400000000, -0.0131654200000000 ] - [ -0.0001792200000000, -0.0001445800000000, -0.0005270300000000 ] - [ -0.0000077100000000, 0.0000344600000000, -0.0004553800000000 ] - [ 0.0008326500000000, 0.0000933400000000, -0.0010799100000000 ] - [ -0.0004846300000000, 0.0006787800000000, -0.0010982200000000 ] - [ -0.0003251000000000, -0.0007551400000000, -0.0010707500000000 ] - [ 0.0042768100000000, -0.0122799000000000, -0.0166408200000000 ] - [ -0.0006263200000000, 0.0000545600000000, -0.0009143900000000 ] - [ 0.0026766500000000, 0.0127576800000000, -0.0144533600000000 ] - [ -0.0010314600000000, -0.0003751300000000, -0.0018265200000000 ] - [ 0.0006646500000000, 0.0004503000000000, -0.0044747700000000 ] - [ -0.0001800500000000, 0.0000980700000000, -0.0037281600000000 ] - [ 0.0003641000000000, 0.0005126600000000, -0.0009126000000000 ] - [ 0.0002666300000000, -0.0005688900000000, -0.0009120300000000 ] - [ -0.5639464800000000, -0.0048224600000000, 0.0062066500000000 ] - [ -0.0054179200000000, -0.0122578600000000, 0.0125040200000000 ] - [ -0.0122984300000000, 0.0103637100000000, 0.0136013200000000 ] - [ 0.0116711700000000, 0.0024061900000000, 0.0070473600000000 ] - [ 0.0085955800000000, -0.0197800200000000, -0.0043120300000000 ] - [ 0.0155178600000000, 0.0157578700000000, -0.0042723500000000 ] - [ 0.0010803900000000, -0.0001364300000000, 0.0016075700000000 ] - [ -0.0053845800000000, 0.0043924200000000, 0.0013913700000000 ] - [ 0.0060519700000000, -0.0002449600000000, 0.0072727700000000 ] - [ -0.0027893000000000, -0.0058980600000000, 0.0015445500000000 ] - [ -0.0004120800000000, 0.0009660300000000, 0.0015544900000000 ] - [ -0.0007588100000000, -0.0008474300000000, 0.0015727100000000 ] - [ 0.0010831200000000, 0.0009714400000000, 0.0017929500000000 ] - [ -0.0005789400000000, 0.0004318000000000, 0.0020116200000000 ] - [ 0.0006652800000000, 0.0002819200000000, 0.0020139300000000 ] - [ -0.0000901600000000, -0.0007146000000000, 0.0020132600000000 ] - [ -0.0015471500000000, 0.0003894800000000, 0.0017147700000000 ] - [ 0.0003959600000000, -0.0014284000000000, 0.0016926700000000 ] - [ -0.0000243200000000, 0.0000128700000000, 0.0029981800000000 ] - [ 0.0095174000000000, 0.0325325900000000, 0.0157288900000000 ] - [ -0.0006807400000000, 0.0009203900000000, 0.0038599400000000 ] - [ -0.0003989500000000, 0.0013658400000000, 0.0017292800000000 ] - [ 0.0118872600000000, -0.0261783700000000, -0.0250810100000000 ] - [ 0.0000188100000000, -0.0000230300000000, 0.0030916200000000 ] - [ 0.0000176100000000, -0.0000047300000000, 0.0026176200000000 ] - [ 0.0121245200000000, -0.0269634300000000, 0.0158332200000000 ] - [ 0.0019902800000000, 0.0000490000000000, -0.0004577100000000 ] - [ 0.0010939900000000, -0.0002037000000000, 0.0049575000000000 ] - [ 0.0817236600000000, -0.0076894500000000, 0.0494978000000000 ] - [ 0.0000024200000000, -0.0000124100000000, 0.0028030200000000 ]- atom: 79 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000989500000000, 0.0001273400000000, 0.0000762400000000 ] - [ -0.0012554700000000, -0.0041551000000000, 0.0047633100000000 ] - [ -0.0104170700000000, 0.0009528600000000, 0.0102907700000000 ] - [ -0.0000747900000000, 0.0001546000000000, -0.0013393000000000 ] - [ 0.0000021700000000, -0.0000058800000000, -0.0008191800000000 ] - [ -0.0000100700000000, 0.0000019700000000, -0.0008778800000000 ] - [ 0.0007922600000000, -0.0001639600000000, 0.0011238300000000 ] - [ 0.0084377100000000, -0.0001354400000000, -0.0030217300000000 ] - [ -0.0874097200000000, -0.0976855100000000, 0.0114520500000000 ] - [ -0.0017834700000000, 0.0105949700000000, -0.0029418000000000 ] - [ 0.0132031100000000, -0.0183415200000000, -0.0047512200000000 ] - [ -0.3005184200000000, 0.0215707100000000, 0.0335524200000000 ] - [ 0.0177878200000000, 0.0157477300000000, -0.0052573100000000 ] - [ -0.0032809400000000, -0.0015696000000000, 0.0010737800000000 ] - [ -0.0004304000000000, 0.0041550500000000, 0.0019471800000000 ] - [ 0.0030273600000000, -0.0008085700000000, -0.0001913200000000 ] - [ 0.0001323700000000, -0.0006397300000000, 0.0011110100000000 ] - [ -0.0002769800000000, 0.0007899000000000, 0.0011787700000000 ] - [ -0.0005544600000000, -0.0006222000000000, 0.0011471500000000 ] - [ -0.0006693500000000, -0.0001332400000000, 0.0009255900000000 ] - [ 0.0004981200000000, -0.0003869300000000, 0.0010006000000000 ] - [ 0.0001039700000000, 0.0007511100000000, 0.0009768700000000 ] - [ -0.0004265700000000, 0.0015574400000000, 0.0031869700000000 ] - [ -0.0079862200000000, -0.0005125500000000, -0.0040714800000000 ] - [ -0.0010936000000000, 0.0001210100000000, 0.0011633000000000 ] - [ -0.0050128600000000, -0.0003797200000000, 0.0036473600000000 ] - [ 0.0031861000000000, -0.0000477500000000, 0.0056276800000000 ] - [ 0.0019201100000000, 0.0063599200000000, 0.0036248300000000 ] - [ 0.0052074100000000, 0.0036799000000000, -0.0021365000000000 ] - [ 0.0010015100000000, -0.0073663700000000, -0.0012294500000000 ] - [ 0.0068055900000000, 0.0006472000000000, 0.0002676700000000 ] - [ -0.0004894200000000, 0.0000766700000000, 0.0009493800000000 ] - [ 0.0003559500000000, 0.0004052000000000, 0.0009575500000000 ] - [ 0.0001636600000000, -0.0005108000000000, 0.0009854200000000 ] - [ -0.0003681900000000, 0.0008790300000000, 0.0009773900000000 ] - [ 0.0009148800000000, -0.0000681500000000, 0.0010294200000000 ] - [ -0.0006430200000000, -0.0006799200000000, 0.0010194100000000 ] - [ -0.0033788900000000, -0.0021225600000000, 0.0036313400000000 ] - [ 0.0022006000000000, 0.0006962400000000, 0.0030145500000000 ] - [ 0.0009581200000000, -0.0035958000000000, 0.0019668100000000 ] - [ 0.0007181300000000, -0.0000731300000000, 0.0011693300000000 ] - [ -0.0587354300000000, 0.0282687500000000, 0.0564570100000000 ] - [ -0.0000301700000000, -0.0076242000000000, 0.0007331600000000 ] - [ 0.0094749500000000, 0.0001317200000000, -0.0051008400000000 ] - [ -0.0607573000000000, 0.0288847700000000, -0.0600370700000000 ] - [ -0.0015100600000000, -0.0103089000000000, -0.0055622800000000 ] - [ -0.0002923400000000, 0.0006575900000000, 0.0011677900000000 ] - [ 0.0043025600000000, -0.0004522100000000, 0.0004678600000000 ] - [ -0.0004229900000000, -0.0005870800000000, 0.0011677900000000 ] - [ -0.0007881800000000, -0.0000694900000000, 0.0012043600000000 ] - [ 0.0004549800000000, -0.0006514700000000, 0.0012053600000000 ] - [ 0.0003353800000000, 0.0007122200000000, 0.0012013600000000 ] - [ -0.0010262600000000, -0.0030460900000000, -0.0025484100000000 ] - [ -0.0011803500000000, 0.0033781800000000, -0.0021830900000000 ] - [ 0.0001496200000000, -0.0000460000000000, 0.0005040800000000 ] - [ -0.0012473400000000, -0.0000396800000000, 0.0013151500000000 ] - [ 0.0006610700000000, 0.0010374600000000, 0.0012316900000000 ] - [ 0.0006660600000000, -0.0010205500000000, 0.0011950800000000 ] - [ -0.0004490400000000, 0.0006996500000000, 0.0006566000000000 ] - [ 0.0008167000000000, 0.0000043500000000, 0.0006917000000000 ] - [ -0.0003503900000000, -0.0007101100000000, 0.0006588100000000 ] - [ -0.0005609300000000, -0.0000335700000000, 0.0008938700000000 ] - [ 0.0002543800000000, 0.0005011600000000, 0.0008933900000000 ] - [ 0.0003068400000000, -0.0004693500000000, 0.0008956600000000 ] - [ 0.0183917100000000, 0.0005936800000000, 0.0131471300000000 ] - [ 0.0001800800000000, 0.0001235600000000, 0.0004845600000000 ] - [ 0.0000267500000000, -0.0000242100000000, 0.0004135800000000 ] - [ -0.0008540400000000, -0.0001016000000000, 0.0011139400000000 ] - [ 0.0005040700000000, -0.0006953200000000, 0.0011358700000000 ] - [ 0.0003293000000000, 0.0007802100000000, 0.0011081300000000 ] - [ -0.0041888700000000, 0.0122339200000000, 0.0166876000000000 ] - [ 0.0006792300000000, -0.0000112600000000, 0.0009188500000000 ] - [ -0.0026089400000000, -0.0127229500000000, 0.0144773300000000 ] - [ 0.0010565100000000, 0.0003855700000000, 0.0017752400000000 ] - [ -0.0006819000000000, -0.0004389000000000, 0.0044406700000000 ] - [ 0.0001813600000000, -0.0001277100000000, 0.0036814200000000 ] - [ -0.0003527900000000, -0.0005801900000000, 0.0009185600000000 ] - [ -0.0003308100000000, 0.0005957000000000, 0.0009186200000000 ] - [ 0.5897224700000000, -0.0000555600000000, -0.0073886700000000 ] - [ 0.0053978300000000, 0.0122815900000000, -0.0124942500000000 ] - [ 0.0123225800000000, -0.0103808000000000, -0.0136205100000000 ] - [ -0.0116518000000000, -0.0024234700000000, -0.0070281500000000 ] - [ -0.0085358100000000, 0.0198159000000000, 0.0042868500000000 ] - [ -0.0155192600000000, -0.0158093800000000, 0.0042437800000000 ] - [ -0.0010860500000000, 0.0001522300000000, -0.0015951700000000 ] - [ 0.0054299900000000, -0.0044283000000000, -0.0013898800000000 ] - [ -0.0060543300000000, 0.0002167500000000, -0.0072444400000000 ] - [ 0.0027791800000000, 0.0059513500000000, -0.0015327300000000 ] - [ 0.0003961500000000, -0.0009701700000000, -0.0015399000000000 ] - [ 0.0007692800000000, 0.0008454600000000, -0.0015590600000000 ] - [ -0.0010827800000000, -0.0009618800000000, -0.0017896300000000 ] - [ 0.0005791300000000, -0.0004224900000000, -0.0020028000000000 ] - [ -0.0006572100000000, -0.0002861900000000, -0.0020031700000000 ] - [ 0.0000824600000000, 0.0007089400000000, -0.0020030200000000 ] - [ 0.0015440500000000, -0.0004006300000000, -0.0017124100000000 ] - [ -0.0003782800000000, 0.0014213800000000, -0.0016902700000000 ] - [ 0.0000275400000000, -0.0000124800000000, -0.0028964900000000 ] - [ -0.0095682800000000, -0.0324646000000000, -0.0156442500000000 ] - [ 0.0006854700000000, -0.0009222400000000, -0.0039344300000000 ] - [ 0.0004011300000000, -0.0013657800000000, -0.0018119000000000 ] - [ -0.0119279600000000, 0.0261437300000000, 0.0250749700000000 ] - [ -0.0000193500000000, 0.0000228400000000, -0.0030024200000000 ] - [ -0.0000216100000000, 0.0000039700000000, -0.0026789900000000 ] - [ -0.0121717200000000, 0.0269233800000000, -0.0158885500000000 ] - [ -0.0020066800000000, -0.0000441400000000, 0.0005757400000000 ] - [ -0.0011038200000000, 0.0002082200000000, -0.0048544400000000 ] - [ -0.0819916600000000, 0.0077454700000000, -0.0495249800000000 ] - [ -0.0000021600000000, 0.0000148300000000, -0.0028821300000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001831100000000, 0.0002403600000000, 0.0033237100000000 ] - [ -0.0010136600000000, -0.0022979400000000, -0.0042897700000000 ] - [ -0.0025443000000000, 0.0002779400000000, -0.0042845800000000 ] - [ 0.0001200400000000, -0.0002866400000000, 0.0033158500000000 ] - [ 0.0000016800000000, 0.0000043200000000, 0.0023325900000000 ] - [ 0.0000042500000000, -0.0000009200000000, 0.0023340700000000 ] - [ -0.0023435200000000, 0.0001967000000000, -0.0036001300000000 ] - [ -0.0051714300000000, -0.0004795600000000, 0.0086495000000000 ] - [ -0.0031933300000000, -0.0076845000000000, 0.0524609000000000 ] - [ 0.0029512200000000, -0.0044214900000000, 0.0095197200000000 ] - [ -0.0023033300000000, 0.0047534600000000, 0.0095316500000000 ] - [ -0.0062644500000000, 0.0007387600000000, 0.0522735000000000 ] - [ -0.0030208000000000, -0.0041752400000000, 0.0086617900000000 ] - [ 0.0018736500000000, -0.0001078000000000, -0.0013246300000000 ] - [ -0.0023438300000000, -0.0018522100000000, -0.0003291700000000 ] - [ 0.0011133900000000, 0.0029548200000000, -0.0014039700000000 ] - [ -0.0031314200000000, 0.0008496700000000, -0.0025542100000000 ] - [ 0.0009910100000000, -0.0021256600000000, -0.0035812900000000 ] - [ 0.0013568500000000, 0.0019567100000000, -0.0036566300000000 ] - [ 0.0020288200000000, 0.0002001700000000, -0.0033584800000000 ] - [ -0.0011103100000000, 0.0017029500000000, -0.0032974400000000 ] - [ -0.0007955800000000, -0.0016305800000000, -0.0033734500000000 ] - [ 0.0005380100000000, -0.0032922700000000, -0.0026762300000000 ] - [ -0.0082748500000000, -0.0030289200000000, -0.0078588900000000 ] - [ 0.0024891000000000, 0.0020902700000000, -0.0021642100000000 ] - [ -0.0054068200000000, -0.0005733200000000, 0.0046911500000000 ] - [ 0.0005435000000000, -0.0085780600000000, 0.0055389200000000 ] - [ 0.0049909000000000, 0.0056979400000000, 0.0066266500000000 ] - [ 0.0089262400000000, 0.0043596600000000, -0.0064210200000000 ] - [ 0.0044077400000000, -0.0110795800000000, -0.0042138200000000 ] - [ 0.0230622700000000, -0.0053519300000000, 0.0195438300000000 ] - [ 0.0016961300000000, 0.0001104000000000, -0.0029086700000000 ] - [ -0.0008088000000000, -0.0014863700000000, -0.0028831100000000 ] - [ -0.0009202200000000, 0.0014676800000000, -0.0029635500000000 ] - [ 0.0008170400000000, -0.0016328800000000, -0.0025584900000000 ] - [ -0.0018386800000000, 0.0000596000000000, -0.0025791600000000 ] - [ 0.0009654700000000, 0.0014837700000000, -0.0025823400000000 ] - [ 0.0082228300000000, 0.0055372300000000, -0.0064101000000000 ] - [ -0.0068346000000000, -0.0055937100000000, -0.0078612500000000 ] - [ -0.0072915200000000, 0.0093028100000000, -0.0041456800000000 ] - [ -0.0023842000000000, 0.0002358300000000, -0.0036879400000000 ] - [ -0.0438116200000000, 0.0797497500000000, 0.1995871100000000 ] - [ -0.0078080600000000, -0.0222253900000000, 0.0200996700000000 ] - [ -0.0231598900000000, 0.0043857300000000, 0.0200687200000000 ] - [ 0.0521292400000000, -0.0863386800000000, 0.2107939800000000 ] - [ 0.0068565500000000, 0.0226621000000000, 0.0195045200000000 ] - [ 0.0009905500000000, -0.0021902500000000, -0.0036897100000000 ] - [ -0.0027182200000000, -0.0010540800000000, -0.0003319600000000 ] - [ 0.0014047300000000, 0.0019455300000000, -0.0036906300000000 ] - [ 0.0024020300000000, 0.0002523900000000, -0.0037235600000000 ] - [ -0.0014168200000000, 0.0019615400000000, -0.0037241800000000 ] - [ -0.0009875200000000, -0.0022017700000000, -0.0037229300000000 ] - [ 0.0008554800000000, 0.0015597400000000, -0.0013396400000000 ] - [ 0.0030517600000000, -0.0004596100000000, -0.0014230000000000 ] - [ -0.0018221700000000, 0.0001368300000000, -0.0034109500000000 ] - [ 0.0017027200000000, 0.0001376300000000, -0.0025742400000000 ] - [ -0.0007968600000000, -0.0015900300000000, -0.0025709800000000 ] - [ -0.0010107800000000, 0.0014462700000000, -0.0025520800000000 ] - [ 0.0008786100000000, -0.0015613100000000, -0.0029714800000000 ] - [ -0.0017541600000000, -0.0000015300000000, -0.0028911300000000 ] - [ 0.0009341800000000, 0.0014858700000000, -0.0029197100000000 ] - [ 0.0019880200000000, 0.0000387900000000, -0.0027216500000000 ] - [ -0.0009582800000000, -0.0017406200000000, -0.0027249500000000 ] - [ -0.0010276300000000, 0.0017031800000000, -0.0027249400000000 ] - [ 0.0074085700000000, 0.0014659800000000, 0.0066433600000000 ] - [ 0.0009188600000000, -0.0018325300000000, -0.0033347900000000 ] - [ 0.0012066800000000, 0.0016664100000000, -0.0033954600000000 ] - [ 0.0023555500000000, 0.0001879900000000, -0.0036232500000000 ] - [ -0.0013274700000000, 0.0019089400000000, -0.0035443900000000 ] - [ -0.0009991100000000, -0.0021052500000000, -0.0035629800000000 ] - [ -0.0070903900000000, 0.0047553700000000, 0.0055633100000000 ] - [ -0.0019303500000000, 0.0000844300000000, -0.0027215900000000 ] - [ -0.0031772400000000, -0.0044075500000000, 0.0047138900000000 ] - [ 0.0030790300000000, 0.0011255300000000, -0.0022051700000000 ] - [ -0.0026032200000000, 0.0021231500000000, -0.0027056200000000 ] - [ -0.0008265300000000, -0.0031914800000000, -0.0026058900000000 ] - [ 0.0010369800000000, 0.0016308400000000, -0.0027183700000000 ] - [ 0.0008941200000000, -0.0017114500000000, -0.0027217300000000 ] - [ 0.0011095300000000, 0.0137285300000000, -0.5662006400000000 ] - [ -0.0014285100000000, 0.0073797000000000, -0.0004548100000000 ] - [ 0.0136119800000000, 0.0005003500000000, 0.0020798100000000 ] - [ -0.0109503500000000, -0.0081241300000000, -0.0004426800000000 ] - [ 0.0042923500000000, -0.0024491100000000, -0.0404141600000000 ] - [ 0.0000554200000000, 0.0049366500000000, -0.0404235400000000 ] - [ 0.0017887800000000, 0.0008204000000000, 0.0059126800000000 ] - [ -0.0124846400000000, -0.0054636200000000, -0.0004337600000000 ] - [ 0.0072792700000000, 0.0115093400000000, 0.0021468000000000 ] - [ 0.0056181600000000, -0.0048087700000000, -0.0004228300000000 ] - [ -0.0015533300000000, 0.0010590800000000, 0.0059406600000000 ] - [ -0.0001446100000000, -0.0018924900000000, 0.0061372500000000 ] - [ 0.0016001900000000, 0.0011457700000000, 0.0059078700000000 ] - [ -0.0020077400000000, 0.0011606600000000, 0.0061375100000000 ] - [ 0.0020097200000000, 0.0011603500000000, 0.0061375500000000 ] - [ 0.0000002800000000, -0.0023195600000000, 0.0061377500000000 ] - [ -0.0017133600000000, 0.0008141400000000, 0.0061282300000000 ] - [ 0.0001524100000000, -0.0018718500000000, 0.0059340000000000 ] - [ -0.0000081400000000, -0.0000304100000000, 0.0087871300000000 ] - [ 0.0012586000000000, 0.0063098500000000, -0.0226364100000000 ] - [ 0.0000738500000000, 0.0003939700000000, 0.0080370000000000 ] - [ -0.0004335600000000, -0.0011549000000000, 0.0073436200000000 ] - [ -0.0389029500000000, 0.0694576800000000, 0.0363430500000000 ] - [ 0.0000186100000000, -0.0000584400000000, 0.0091480400000000 ] - [ -0.0000417700000000, 0.0000436700000000, 0.0090679900000000 ] - [ 0.0408116000000000, -0.0686515400000000, 0.0364665700000000 ] - [ -0.0012319500000000, 0.0002085300000000, 0.0074519900000000 ] - [ 0.0003733900000000, -0.0001210600000000, 0.0081294400000000 ] - [ 0.0060899000000000, -0.0020350800000000, -0.0226005500000000 ] - [ -0.0000318700000000, 0.0000082900000000, 0.0086912500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012761100000000, 0.0017003900000000, 0.0000070100000000 ] - [ -0.0001022500000000, 0.0000213300000000, -0.0000046600000000 ] - [ 0.0000038400000000, -0.0000002500000000, -0.0000018900000000 ] - [ 0.0000485800000000, 0.0000058000000000, -0.0000018200000000 ] - [ -0.0114520200000000, 0.0000939700000000, 0.0000119800000000 ] - [ 0.0036239000000000, -0.0009742100000000, 0.0000058700000000 ] - [ 0.0487258100000000, 0.0000260000000000, 0.0108416200000000 ] - [ -0.0000240200000000, 0.0000156800000000, -0.0000046600000000 ] - [ 0.0000494300000000, 0.0000119300000000, 0.0000030500000000 ] - [ 0.0000051800000000, -0.0000329900000000, 0.0000155200000000 ] - [ 0.0000216400000000, -0.0000192700000000, -0.0000107000000000 ] - [ -0.0000305500000000, -0.0000213000000000, 0.0000056600000000 ] - [ -0.0000104300000000, 0.0000460400000000, -0.0000061300000000 ] - [ 0.0003421100000000, 0.0001511300000000, 0.0006733700000000 ] - [ 0.0015141600000000, -0.0003554400000000, 0.0000368600000000 ] - [ 0.0013881600000000, 0.0010056000000000, -0.0007038200000000 ] - [ 0.0001416600000000, 0.0000161800000000, 0.0000416900000000 ] - [ 0.0250938000000000, -0.0143926200000000, -0.0067134700000000 ] - [ 0.0231315700000000, 0.0110824900000000, -0.0024136900000000 ] - [ 0.0127803800000000, -0.0002390700000000, -0.0288130200000000 ] - [ 0.0040172800000000, -0.0047913900000000, 0.0140464600000000 ] - [ 0.0044627000000000, 0.0051110100000000, 0.0148072000000000 ] - [ 0.0001243800000000, 0.0000424300000000, 0.0000602600000000 ] - [ -0.0001018800000000, -0.0002694500000000, -0.0002988700000000 ] - [ 0.0001098600000000, -0.0000016200000000, -0.0000174600000000 ] - [ 0.0000145800000000, 0.0000051300000000, -0.0000356300000000 ] - [ -0.0000094000000000, -0.0000069200000000, 0.0000070900000000 ] - [ -0.0000006300000000, 0.0000002400000000, -0.0000102100000000 ] - [ 0.0000828300000000, 0.0000956200000000, 0.0003730600000000 ] - [ -0.0004304800000000, 0.0001248900000000, -0.0000721700000000 ] - [ -0.0000294200000000, -0.0000053100000000, -0.0000017300000000 ] - [ -0.0005941600000000, 0.0007288500000000, -0.0000113100000000 ] - [ -0.0010634200000000, 0.0002696700000000, -0.0003083400000000 ] - [ -0.0004313200000000, -0.0000299600000000, 0.0003581000000000 ] - [ 0.0008835600000000, 0.0003214600000000, -0.0007325200000000 ] - [ 0.0000301300000000, 0.0000492500000000, 0.0017687900000000 ] - [ 0.0006988300000000, -0.0004236100000000, -0.0010604000000000 ] - [ 0.0000383000000000, -0.0000173300000000, -0.0000038400000000 ] - [ -0.0000371400000000, -0.0000045000000000, -0.0000079700000000 ] - [ -0.0000140100000000, 0.0000475100000000, -0.0000133400000000 ] - [ -0.0135816900000000, -0.0069510700000000, -0.0062302200000000 ] - [ -0.0000175400000000, -0.0000226600000000, -0.0000174400000000 ] - [ -0.0000280700000000, -0.0000345300000000, -0.0000094500000000 ] - [ -0.0000221000000000, -0.0000028000000000, 0.0000353100000000 ] - [ 0.0000172700000000, -0.0000148900000000, 0.0000273400000000 ] - [ 0.0000013900000000, 0.0000131100000000, 0.0000157300000000 ] - [ -0.0189671200000000, 0.0122543200000000, 0.0114481800000000 ] - [ 0.0000253900000000, 0.0000333800000000, 0.0000268500000000 ] - [ 0.0003660300000000, 0.0073696200000000, -0.0051974300000000 ] - [ -0.0110128100000000, -0.0033207900000000, 0.0071752000000000 ] - [ -0.0166759500000000, 0.0128009600000000, -0.0124002700000000 ] - [ 0.0001030000000000, 0.0096097700000000, 0.0051790900000000 ] - [ -0.0000236200000000, -0.0000206500000000, -0.0000041700000000 ] - [ -0.0000586100000000, 0.0000272500000000, 0.0000068200000000 ] - [ -0.0003420900000000, 0.0000069700000000, -0.0004014000000000 ] - [ -0.0119121100000000, -0.0038232100000000, 0.0078728000000000 ] - [ 0.0010820100000000, 0.0132038900000000, 0.0071512000000000 ] - [ -0.0201387900000000, 0.0158231900000000, -0.0150295400000000 ] - [ 0.0007432500000000, -0.0113931300000000, 0.0031123400000000 ] - [ -0.0108472500000000, 0.0037947100000000, 0.0026649400000000 ] - [ -0.0181953200000000, -0.0137042200000000, -0.0058367000000000 ] - [ -0.0073082800000000, 0.0033759500000000, 0.0026582400000000 ] - [ -0.0173486200000000, -0.0132029600000000, -0.0034685300000000 ] - [ 0.0020351200000000, -0.0134915500000000, 0.0008140600000000 ] - [ -0.0000423300000000, -0.0000036500000000, -0.0001464900000000 ] - [ -0.0003359200000000, 0.0003412600000000, 0.0003866000000000 ] - [ -0.0000279600000000, 0.0001723800000000, -0.0000213300000000 ] - [ -0.0009683600000000, -0.0010935900000000, -0.0001369300000000 ] - [ -0.0014823800000000, 0.0001037600000000, 0.0001406000000000 ] - [ -0.0001850000000000, -0.0000132600000000, 0.0000672600000000 ] - [ 0.0000009300000000, -0.0000058900000000, 0.0000990500000000 ] - [ 0.0133105700000000, 0.0003392000000000, 0.0169640300000000 ] - [ -0.0000576800000000, -0.0000688400000000, 0.0001142900000000 ] - [ -0.0007839300000000, 0.0009047800000000, 0.0000691900000000 ] - [ -0.0004878000000000, 0.0007623300000000, -0.0003169600000000 ] - [ -0.0007564200000000, 0.0005601300000000, 0.0001956200000000 ] - [ 0.0139691200000000, 0.0028533700000000, -0.0112626700000000 ] - [ 0.0118180400000000, 0.0011959000000000, -0.0069121800000000 ] - [ -0.0000258300000000, 0.0000035600000000, -0.0000171700000000 ] - [ 0.0011125200000000, 0.0001104200000000, -0.0003793600000000 ] - [ -0.0006907300000000, 0.0008177700000000, 0.0000768700000000 ] - [ -0.0004220200000000, -0.0010716900000000, 0.0003010800000000 ] - [ 0.0000029600000000, 0.0000011900000000, 0.0000239600000000 ] - [ -0.0000114600000000, -0.0000197700000000, -0.0000301900000000 ] - [ 0.0019957100000000, -0.0000177700000000, -0.0012309500000000 ] - [ 0.0000247700000000, 0.0000022300000000, -0.0000308200000000 ] - [ 0.0000195600000000, -0.0000285400000000, -0.0000506500000000 ] - [ 0.0000437100000000, -0.0000076100000000, 0.0000482100000000 ] - [ -0.0004039100000000, -0.0014248400000000, 0.0004330100000000 ] - [ -0.0004218000000000, 0.0013511300000000, 0.0007832200000000 ] - [ 0.0120011000000000, -0.0268053500000000, -0.0389536100000000 ] - [ 0.0095202800000000, -0.0340052100000000, -0.0012528500000000 ] - [ 0.0815764600000000, -0.0092217900000000, 0.0059803900000000 ] - [ 0.0242536900000000, 0.0410896400000000, -0.0048354500000000 ] - [ 0.0122134800000000, 0.0263384100000000, -0.0407847800000000 ] - [ 0.0582626100000000, -0.0004732800000000, 0.0801033400000000 ] - [ -0.2320962700000000, -0.0003930300000000, -0.0007481800000000 ] - [ -0.0000334800000000, 0.0000117600000000, 0.0000413200000000 ] - [ -0.0019125000000000, -0.0000015400000000, -0.0000555900000000 ] - [ -0.0234207900000000, -0.0006152500000000, -0.0000453100000000 ] - [ 0.0003759900000000, 0.0002173900000000, 0.0000355500000000 ] - [ 0.0102208600000000, -0.0118073800000000, 0.0000193600000000 ] - [ 0.0238559400000000, 0.0000896800000000, 0.0000018300000000 ] - [ 0.0000123100000000, 0.0000003800000000, -0.0000492700000000 ] - [ 0.0003751900000000, -0.0002158000000000, 0.0000330400000000 ] - [ 0.0102302100000000, -0.0118631100000000, 0.0000494900000000 ] - [ 0.0001599900000000, 0.0000001400000000, -0.0000565600000000 ] - [ 0.0070393900000000, 0.0101723600000000, -0.0000588700000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012720000000000, -0.0016858800000000, 0.0000068100000000 ] - [ 0.0001013700000000, -0.0000214000000000, -0.0000045500000000 ] - [ -0.0000040900000000, 0.0000005000000000, -0.0000020100000000 ] - [ -0.0000485300000000, -0.0000054300000000, -0.0000018200000000 ] - [ 0.0114886500000000, -0.0001142400000000, 0.0000118600000000 ] - [ -0.0036176600000000, 0.0009444700000000, 0.0000060900000000 ] - [ -0.0448533600000000, -0.0000212500000000, -0.0081977900000000 ] - [ -0.0000377800000000, 0.0000267300000000, 0.0000193600000000 ] - [ 0.0000179900000000, 0.0000192000000000, 0.0000141500000000 ] - [ -0.0000126100000000, -0.0000410400000000, 0.0000004000000000 ] - [ 0.0000430100000000, -0.0000104500000000, -0.0000005000000000 ] - [ -0.0000288400000000, -0.0000212400000000, -0.0000171200000000 ] - [ 0.0000014900000000, 0.0000240900000000, -0.0000072900000000 ] - [ -0.0002949400000000, -0.0001915900000000, -0.0006686700000000 ] - [ -0.0015702800000000, 0.0003372600000000, -0.0000432600000000 ] - [ -0.0013673800000000, -0.0009417800000000, 0.0006977900000000 ] - [ -0.0001130000000000, -0.0000263900000000, -0.0000020700000000 ] - [ -0.0252126100000000, 0.0149712900000000, 0.0070903800000000 ] - [ -0.0233232200000000, -0.0117038300000000, 0.0028134500000000 ] - [ -0.0127756600000000, 0.0002302300000000, 0.0287026500000000 ] - [ -0.0040039200000000, 0.0047731200000000, -0.0139812400000000 ] - [ -0.0044527000000000, -0.0050674300000000, -0.0147125600000000 ] - [ -0.0001316700000000, -0.0000085700000000, -0.0000151000000000 ] - [ 0.0001706000000000, 0.0003103000000000, 0.0003100400000000 ] - [ -0.0001359400000000, -0.0000193000000000, 0.0000588600000000 ] - [ -0.0000044200000000, 0.0000060700000000, 0.0000152000000000 ] - [ -0.0000058500000000, 0.0000149700000000, -0.0000305600000000 ] - [ 0.0000016800000000, -0.0000147600000000, -0.0000129000000000 ] - [ -0.0000774800000000, -0.0001752300000000, -0.0003587800000000 ] - [ 0.0003582400000000, -0.0000874700000000, 0.0000811000000000 ] - [ 0.0000290200000000, 0.0000138900000000, -0.0000131800000000 ] - [ 0.0005325800000000, -0.0006912600000000, 0.0000358000000000 ] - [ 0.0011348100000000, -0.0002342000000000, 0.0003360200000000 ] - [ 0.0004293900000000, -0.0000539600000000, -0.0003323500000000 ] - [ -0.0008131500000000, -0.0003682200000000, 0.0007186000000000 ] - [ -0.0000989400000000, -0.0000888300000000, -0.0017884700000000 ] - [ -0.0007016700000000, 0.0005086300000000, 0.0010421800000000 ] - [ 0.0000256200000000, -0.0000228600000000, -0.0000145300000000 ] - [ -0.0000314000000000, -0.0000336700000000, -0.0000105400000000 ] - [ 0.0000143900000000, 0.0000330400000000, -0.0000053800000000 ] - [ 0.0135733600000000, 0.0069109900000000, 0.0062609300000000 ] - [ 0.0000114800000000, 0.0000157400000000, 0.0000017600000000 ] - [ 0.0000375700000000, 0.0000343200000000, -0.0000077100000000 ] - [ -0.0000043900000000, -0.0000068500000000, 0.0000030300000000 ] - [ 0.0000059200000000, -0.0000057100000000, 0.0000123300000000 ] - [ 0.0000040600000000, 0.0000158100000000, 0.0000219700000000 ] - [ 0.0190520300000000, -0.0123523200000000, -0.0114859700000000 ] - [ 0.0000430900000000, 0.0000074200000000, -0.0000021800000000 ] - [ -0.0003652100000000, -0.0074175400000000, 0.0052305800000000 ] - [ 0.0110039200000000, 0.0033017500000000, -0.0071769200000000 ] - [ 0.0166698800000000, -0.0127990700000000, 0.0124029200000000 ] - [ -0.0001086100000000, -0.0096635700000000, -0.0052306700000000 ] - [ 0.0000263800000000, -0.0000577500000000, 0.0000271900000000 ] - [ -0.0000124500000000, 0.0000123000000000, 0.0000133400000000 ] - [ 0.0003355100000000, 0.0000033300000000, 0.0003862800000000 ] - [ 0.0117871800000000, 0.0038506000000000, -0.0078403900000000 ] - [ -0.0010239200000000, -0.0130844200000000, -0.0071023400000000 ] - [ 0.0200699200000000, -0.0158321100000000, 0.0149587000000000 ] - [ -0.0006693500000000, 0.0112572000000000, -0.0031245300000000 ] - [ 0.0107638700000000, -0.0038528900000000, -0.0027145100000000 ] - [ 0.0181464000000000, 0.0137418700000000, 0.0057566700000000 ] - [ 0.0074406600000000, -0.0034325800000000, -0.0026762200000000 ] - [ 0.0173331800000000, 0.0132153900000000, 0.0034887900000000 ] - [ -0.0020244200000000, 0.0135746900000000, -0.0008242300000000 ] - [ 0.0000653900000000, -0.0000082100000000, 0.0001803400000000 ] - [ 0.0003298200000000, -0.0003521400000000, -0.0004018800000000 ] - [ 0.0000407700000000, -0.0001726400000000, 0.0000054100000000 ] - [ 0.0009508900000000, 0.0010903700000000, 0.0001753700000000 ] - [ 0.0015043700000000, -0.0001108300000000, -0.0001004300000000 ] - [ 0.0001877900000000, 0.0000373600000000, -0.0000310100000000 ] - [ -0.0000024000000000, 0.0000303800000000, -0.0000644800000000 ] - [ -0.0152532000000000, -0.0000426100000000, -0.0188865500000000 ] - [ 0.0000355500000000, 0.0000524100000000, -0.0000798300000000 ] - [ 0.0007887700000000, -0.0008914000000000, -0.0000955100000000 ] - [ 0.0004796100000000, -0.0007594100000000, 0.0002972400000000 ] - [ 0.0007559800000000, -0.0005642500000000, -0.0002210200000000 ] - [ -0.0138866300000000, -0.0026138300000000, 0.0107923300000000 ] - [ -0.0119798200000000, -0.0011482800000000, 0.0068663500000000 ] - [ 0.0000257400000000, -0.0000044500000000, 0.0000041300000000 ] - [ -0.0010863400000000, -0.0001079500000000, 0.0003763200000000 ] - [ 0.0006734300000000, -0.0008262500000000, -0.0000769800000000 ] - [ 0.0004036700000000, 0.0010855900000000, -0.0002964200000000 ] - [ -0.0000004400000000, -0.0000035800000000, -0.0000369900000000 ] - [ 0.0000088200000000, 0.0000234600000000, 0.0000159400000000 ] - [ -0.0020016700000000, 0.0000189100000000, 0.0012177200000000 ] - [ -0.0000139500000000, -0.0000084900000000, 0.0000097400000000 ] - [ -0.0000205500000000, 0.0000203000000000, 0.0000325000000000 ] - [ -0.0000403600000000, 0.0000109200000000, -0.0000679300000000 ] - [ 0.0003964900000000, 0.0014392300000000, -0.0004390800000000 ] - [ 0.0004238200000000, -0.0013528800000000, -0.0007934500000000 ] - [ -0.0118126500000000, 0.0268004100000000, 0.0389939900000000 ] - [ -0.0095682000000000, 0.0340601600000000, 0.0012883000000000 ] - [ -0.0821426900000000, 0.0092854500000000, -0.0062085900000000 ] - [ -0.0242226400000000, -0.0408777200000000, 0.0048075900000000 ] - [ -0.0120818200000000, -0.0262579700000000, 0.0407244400000000 ] - [ -0.0577800200000000, 0.0004477500000000, -0.0793646100000000 ] - [ 0.2303310200000000, -0.0003909200000000, -0.0006613400000000 ] - [ 0.0000344000000000, -0.0000128500000000, 0.0000447200000000 ] - [ 0.0019186700000000, -0.0000026500000000, -0.0000552200000000 ] - [ 0.0233261500000000, 0.0005975100000000, -0.0000433800000000 ] - [ -0.0003741800000000, -0.0002158500000000, 0.0000391000000000 ] - [ -0.0102036500000000, 0.0118494500000000, 0.0000213100000000 ] - [ -0.0238445100000000, 0.0000895800000000, -0.0000000300000000 ] - [ -0.0000121500000000, 0.0000015100000000, -0.0000535300000000 ] - [ -0.0003785200000000, 0.0002170100000000, 0.0000378200000000 ] - [ -0.0101934700000000, 0.0117932900000000, 0.0000480200000000 ] - [ -0.0001591800000000, -0.0000011500000000, -0.0000593800000000 ] - [ -0.0070779000000000, -0.0102248400000000, -0.0000599300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0013609400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036916200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034305600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032090700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0203832500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106320600000000 ] - [ 0.0279659600000000, -0.0000634300000000, 0.0299190000000000 ] - [ 0.0027813200000000, 0.0000949600000000, -0.0040128400000000 ] - [ -0.0013084200000000, -0.0024561700000000, -0.0040128400000000 ] - [ -0.0014729000000000, 0.0023612100000000, -0.0040128400000000 ] - [ 0.0013725000000000, -0.0025464000000000, -0.0039536300000000 ] - [ -0.0028915000000000, 0.0000845800000000, -0.0039536300000000 ] - [ 0.0015190000000000, 0.0024618200000000, -0.0039536300000000 ] - [ 0.0043015400000000, 0.0001544300000000, -0.0048369700000000 ] - [ -0.0020170300000000, -0.0038024600000000, -0.0048369700000000 ] - [ -0.0022845100000000, 0.0036480300000000, -0.0048369700000000 ] - [ -0.0038004100000000, 0.0003400200000000, -0.0056889100000000 ] - [ -0.0139280500000000, 0.0242509500000000, 0.0299190000000000 ] - [ -0.0140379100000000, -0.0241875200000000, 0.0299190000000000 ] - [ -0.0003447800000000, -0.0009709100000000, -0.0099323000000000 ] - [ 0.0010132200000000, 0.0001868700000000, -0.0099323000000000 ] - [ -0.0006684500000000, 0.0007840400000000, -0.0099323000000000 ] - [ 0.0016057300000000, -0.0034612600000000, -0.0056889100000000 ] - [ -0.0032725200000000, -0.0000848900000000, -0.0034038500000000 ] - [ 0.0021946700000000, 0.0031212400000000, -0.0056889100000000 ] - [ 0.0033929500000000, 0.0003439800000000, -0.0053849700000000 ] - [ -0.0019943700000000, 0.0027664000000000, -0.0053849700000000 ] - [ -0.0013985900000000, -0.0031103700000000, -0.0053849700000000 ] - [ 0.0015627400000000, 0.0028765300000000, -0.0034038500000000 ] - [ 0.0017097800000000, -0.0027916400000000, -0.0034038500000000 ] - [ -0.0032560100000000, 0.0003440900000000, -0.0051568200000000 ] - [ 0.0020889300000000, 0.0004950500000000, -0.0031565200000000 ] - [ -0.0006157400000000, -0.0020565900000000, -0.0031565200000000 ] - [ -0.0014731900000000, 0.0015615400000000, -0.0031565200000000 ] - [ 0.0006286200000000, -0.0007534700000000, -0.0053400400000000 ] - [ -0.0009668300000000, -0.0001676700000000, -0.0053400400000000 ] - [ 0.0003382100000000, 0.0009211300000000, -0.0053400400000000 ] - [ 0.0029528000000000, 0.0001247500000000, -0.0039595200000000 ] - [ -0.0013683600000000, -0.0026195800000000, -0.0039595200000000 ] - [ -0.0015844400000000, 0.0024948300000000, -0.0039595200000000 ] - [ 0.0191405100000000, 0.0044799800000000, 0.0230784100000000 ] - [ 0.0013300200000000, -0.0029918300000000, -0.0051568200000000 ] - [ 0.0019259900000000, 0.0026477500000000, -0.0051568200000000 ] - [ 0.0033921700000000, 0.0003472600000000, -0.0052311700000000 ] - [ -0.0019968300000000, 0.0027640800000000, -0.0052311700000000 ] - [ -0.0013953500000000, -0.0031113400000000, -0.0052311700000000 ] - [ -0.0134500300000000, 0.0143361800000000, 0.0230784100000000 ] - [ -0.0026177900000000, 0.0000563700000000, -0.0038710400000000 ] - [ -0.0056904800000000, -0.0188161500000000, 0.0230784100000000 ] - [ 0.0072734100000000, 0.0054628600000000, -0.0012096600000000 ] - [ -0.0083676900000000, 0.0035675300000000, -0.0012096600000000 ] - [ 0.0010942700000000, -0.0090303900000000, -0.0012096600000000 ] - [ 0.0013577200000000, 0.0022388800000000, -0.0038710400000000 ] - [ 0.0012600700000000, -0.0022952600000000, -0.0038710400000000 ] - [ -0.0035457200000000, 0.0000419900000000, -0.0048265600000000 ] - [ 0.0089960500000000, 0.0051451500000000, -0.0042966500000000 ] - [ -0.0000422000000000, -0.0103633800000000, -0.0042966500000000 ] - [ -0.0089538600000000, 0.0052182400000000, -0.0042966500000000 ] - [ -0.0044507100000000, 0.0175201400000000, 0.0036970200000000 ] - [ 0.0173982400000000, -0.0049056400000000, 0.0036970200000000 ] - [ -0.0129475300000000, -0.0126145000000000, 0.0036970200000000 ] - [ 0.0083971800000000, -0.0066463400000000, 0.0055760200000000 ] - [ -0.0099544900000000, -0.0039490000000000, 0.0055760200000000 ] - [ 0.0015573100000000, 0.0105953400000000, 0.0055760200000000 ] - [ -0.0034984600000000, 0.0005608600000000, -0.0051443300000000 ] - [ 0.0017365000000000, -0.0030916800000000, -0.0048265600000000 ] - [ 0.0018092200000000, 0.0030496900000000, -0.0048265600000000 ] - [ 0.0004489700000000, -0.0002628900000000, -0.0024570300000000 ] - [ 0.0000031900000000, 0.0005202700000000, -0.0024570300000000 ] - [ -0.0004521600000000, -0.0002573700000000, -0.0024570300000000 ] - [ 0.0012635100000000, -0.0033101800000000, -0.0051443300000000 ] - [ 0.0111590700000000, 0.0002452200000000, 0.0355623600000000 ] - [ 0.0022349400000000, 0.0027493200000000, -0.0051443300000000 ] - [ 0.0029235900000000, 0.0007247600000000, -0.0045471800000000 ] - [ -0.0020894500000000, 0.0021695300000000, -0.0045471800000000 ] - [ -0.0008341400000000, -0.0028942800000000, -0.0045471800000000 ] - [ -0.0053671700000000, -0.0097866500000000, 0.0355623600000000 ] - [ -0.0057919100000000, 0.0095414300000000, 0.0355623600000000 ] - [ 0.0029401200000000, 0.0015825200000000, 0.0087259400000000 ] - [ -0.0048957000000000, 0.0016690000000000, 0.0080675700000000 ] - [ 0.0038932500000000, 0.0034053000000000, 0.0080675700000000 ] - [ 0.0010024500000000, -0.0050743000000000, 0.0080675700000000 ] - [ -0.0028405700000000, 0.0017549600000000, 0.0087259400000000 ] - [ -0.0000995600000000, -0.0033374800000000, 0.0087259400000000 ] - [ -0.0005068300000000, 0.0023430500000000, 0.0073866700000000 ] - [ -0.0030365700000000, 0.0013025300000000, 0.0090869400000000 ] - [ 0.0026463100000000, 0.0019784800000000, 0.0090869400000000 ] - [ 0.0003902600000000, -0.0032810100000000, 0.0090869400000000 ] - [ -0.0017757200000000, -0.0016104500000000, 0.0073866700000000 ] - [ 0.0022825500000000, -0.0007326000000000, 0.0073866700000000 ] - [ -0.0250938800000000, 0.0328367500000000, 0.0363563200000000 ] - [ -0.0156171200000000, 0.0479536700000000, -0.0225502800000000 ] - [ 0.0493376600000000, -0.0104520100000000, -0.0225502800000000 ] - [ -0.0337205300000000, -0.0375016600000000, -0.0225502800000000 ] - [ -0.0158905200000000, -0.0381503100000000, 0.0363563200000000 ] - [ 0.0409844000000000, 0.0053135600000000, 0.0363563200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2649165600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0129942900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0148282400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0202548600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121705800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093286500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0492689400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0126875000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121739400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093151800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127460000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007549600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0013686700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037073100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034428000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032194200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0207144000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0106682900000000 ] - [ -0.0261167400000000, 0.0000762600000000, -0.0292959500000000 ] - [ -0.0028439000000000, -0.0000534700000000, 0.0040341200000000 ] - [ 0.0013756400000000, 0.0024896300000000, 0.0040341200000000 ] - [ 0.0014682600000000, -0.0024361600000000, 0.0040341200000000 ] - [ -0.0013160600000000, 0.0025301100000000, 0.0039568500000000 ] - [ 0.0028491700000000, -0.0001253100000000, 0.0039568500000000 ] - [ -0.0015331100000000, -0.0024047900000000, 0.0039568500000000 ] - [ -0.0042527400000000, -0.0001947700000000, 0.0048440900000000 ] - [ 0.0019576900000000, 0.0037803700000000, 0.0048440900000000 ] - [ 0.0022950500000000, -0.0035855900000000, 0.0048440900000000 ] - [ 0.0038359800000000, -0.0003508500000000, 0.0057505400000000 ] - [ 0.0129923300000000, -0.0226558900000000, -0.0292959500000000 ] - [ 0.0131244100000000, 0.0225796300000000, -0.0292959500000000 ] - [ 0.0002897200000000, 0.0009632200000000, 0.0100051000000000 ] - [ -0.0009790400000000, -0.0002307100000000, 0.0100051000000000 ] - [ 0.0006893200000000, -0.0007325200000000, 0.0100051000000000 ] - [ -0.0016141400000000, 0.0034974800000000, 0.0057505400000000 ] - [ 0.0033413300000000, 0.0001250000000000, 0.0034251700000000 ] - [ -0.0022218400000000, -0.0031466300000000, 0.0057505400000000 ] - [ -0.0033887500000000, -0.0003367000000000, 0.0053680200000000 ] - [ 0.0019859600000000, -0.0027664000000000, 0.0053680200000000 ] - [ 0.0014027900000000, 0.0031030900000000, 0.0053680200000000 ] - [ -0.0015624200000000, -0.0029561800000000, 0.0034251700000000 ] - [ -0.0017789200000000, 0.0028311800000000, 0.0034251700000000 ] - [ 0.0032593300000000, -0.0003386300000000, 0.0051425400000000 ] - [ -0.0021356000000000, -0.0004564000000000, 0.0031740200000000 ] - [ 0.0006725400000000, 0.0020776800000000, 0.0031740200000000 ] - [ 0.0014630500000000, -0.0016212800000000, 0.0031740200000000 ] - [ -0.0005613300000000, 0.0007168900000000, 0.0053554400000000 ] - [ 0.0009015100000000, 0.0001276800000000, 0.0053554400000000 ] - [ -0.0003401800000000, -0.0008445700000000, 0.0053554400000000 ] - [ -0.0029146600000000, -0.0001668100000000, 0.0039599700000000 ] - [ 0.0013128700000000, 0.0026075800000000, 0.0039599700000000 ] - [ 0.0016017900000000, -0.0024407700000000, 0.0039599700000000 ] - [ -0.0192477100000000, -0.0045153500000000, -0.0231502600000000 ] - [ -0.0013364100000000, 0.0029919800000000, 0.0051425400000000 ] - [ -0.0019229200000000, -0.0026533500000000, 0.0051425400000000 ] - [ -0.0034190400000000, -0.0003569200000000, 0.0052854000000000 ] - [ 0.0020186300000000, -0.0027825200000000, 0.0052854000000000 ] - [ 0.0014004200000000, 0.0031394400000000, 0.0052854000000000 ] - [ 0.0135342600000000, -0.0144113300000000, -0.0231502600000000 ] - [ 0.0026743200000000, -0.0000144800000000, 0.0038980100000000 ] - [ 0.0057134400000000, 0.0189266800000000, -0.0231502600000000 ] - [ -0.0072923900000000, -0.0054797500000000, 0.0011630900000000 ] - [ 0.0083918000000000, -0.0035755200000000, 0.0011630900000000 ] - [ -0.0010994100000000, 0.0090552800000000, 0.0011630900000000 ] - [ -0.0013497000000000, -0.0023087900000000, 0.0038980100000000 ] - [ -0.0013246200000000, 0.0023232700000000, 0.0038980100000000 ] - [ 0.0035495400000000, -0.0000300600000000, 0.0048104500000000 ] - [ -0.0091015900000000, -0.0051152600000000, 0.0043458800000000 ] - [ 0.0001208600000000, 0.0104398400000000, 0.0043458800000000 ] - [ 0.0089807400000000, -0.0053245800000000, 0.0043458800000000 ] - [ 0.0045320400000000, -0.0175902300000000, -0.0037062700000000 ] - [ -0.0174996000000000, 0.0048702500000000, -0.0037062700000000 ] - [ 0.0129675600000000, 0.0127199700000000, -0.0037062700000000 ] - [ -0.0083626600000000, 0.0066306800000000, -0.0056153200000000 ] - [ 0.0099236600000000, 0.0039269400000000, -0.0056153200000000 ] - [ -0.0015610000000000, -0.0105576100000000, -0.0056153200000000 ] - [ 0.0035334800000000, -0.0005695200000000, 0.0052080600000000 ] - [ -0.0017487400000000, 0.0030890300000000, 0.0048104500000000 ] - [ -0.0018008100000000, -0.0030589600000000, 0.0048104500000000 ] - [ -0.0004585200000000, 0.0002576100000000, 0.0024966900000000 ] - [ 0.0000061600000000, -0.0005258900000000, 0.0024966900000000 ] - [ 0.0004523500000000, 0.0002682800000000, 0.0024966900000000 ] - [ -0.0012735200000000, 0.0033448500000000, 0.0052080600000000 ] - [ -0.0123157800000000, -0.0000407800000000, -0.0365059500000000 ] - [ -0.0022599600000000, -0.0027753300000000, 0.0052080600000000 ] - [ -0.0029250200000000, -0.0007170100000000, 0.0045284800000000 ] - [ 0.0020834600000000, -0.0021746400000000, 0.0045284800000000 ] - [ 0.0008415600000000, 0.0028916500000000, 0.0045284800000000 ] - [ 0.0061225800000000, 0.0106861600000000, -0.0365059500000000 ] - [ 0.0061932000000000, -0.0106453900000000, -0.0365059500000000 ] - [ -0.0029561600000000, -0.0015773600000000, -0.0087557000000000 ] - [ 0.0049183600000000, -0.0016629100000000, -0.0080968400000000 ] - [ -0.0038993000000000, -0.0034279700000000, -0.0080968400000000 ] - [ -0.0010190500000000, 0.0050908800000000, -0.0080968400000000 ] - [ 0.0028441100000000, -0.0017714300000000, -0.0087557000000000 ] - [ 0.0001120500000000, 0.0033487900000000, -0.0087557000000000 ] - [ 0.0005259600000000, -0.0023384800000000, -0.0074075400000000 ] - [ 0.0030585700000000, -0.0012940400000000, -0.0091261500000000 ] - [ -0.0026499600000000, -0.0020017800000000, -0.0091261500000000 ] - [ -0.0004086200000000, 0.0032958200000000, -0.0091261500000000 ] - [ 0.0017622100000000, 0.0016247300000000, -0.0074075400000000 ] - [ -0.0022881600000000, 0.0007137500000000, -0.0074075400000000 ] - [ 0.0250601100000000, -0.0327487400000000, -0.0364514000000000 ] - [ 0.0157619900000000, -0.0482840100000000, 0.0226861100000000 ] - [ -0.0496961800000000, 0.0104917200000000, 0.0226861100000000 ] - [ 0.0339341900000000, 0.0377923000000000, 0.0226861100000000 ] - [ 0.0158311900000000, 0.0380770600000000, -0.0364514000000000 ] - [ -0.0408913000000000, -0.0053283200000000, -0.0364514000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2660197200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0129380000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0149898800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0203379700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0121343600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092741500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0494111500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128168700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0121301300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092828200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128940900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008282800000000 ]