# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/baa4e264-115b-4961-8465-bd49b93803a4/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 MgAl10O16 / R3m (160) / materials id 757911](https://mdr.nims.go.jp/datasets/baf00dec-5c45-48c0-9a39-09865135610e) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""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: - [ 2.838855636666669, 1.639014066666665, 9.054218743333324 ] # a - [ -2.838855643333330, 1.639014066666665, 9.054218743333324 ] # b - [ 0.000000006666670, -3.278028133333335, 9.054218743333324 ] # c points: - symbol: Mg # 1 coordinates: [ 0.809578970000000, 0.809578980000002, 0.809578970000000 ] mass: 24.305000 - symbol: Al # 2 coordinates: [ 0.309975240000000, 0.309975230000002, 0.309975240000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.243418690000000, 0.759142290000002, 0.759142280000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.189609670000000, 0.189609660000002, 0.189609670000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.759142280000000, 0.759142290000002, 0.243418690000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.245695960000000, 0.749572210000001, 0.245695960000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.759142280000000, 0.243418700000002, 0.759142280000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.245695960000000, 0.245695960000001, 0.749572210000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.749572210000000, 0.245695960000001, 0.245695960000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.497984180000000, 0.497984180000002, 0.497984180000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.691447150000000, 0.691447160000001, 0.691447150000000 ] mass: 26.981539 - symbol: O # 12 coordinates: [ 0.388778710000000, 0.850257700000001, 0.388778710000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.388778710000000, 0.388778700000001, 0.850257710000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.120269740000000, 0.618476340000002, 0.120269740000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.120269740000000, 0.120269730000002, 0.618476350000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.618476350000000, 0.120269730000002, 0.120269740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.375700050000000, 0.375700050000001, 0.375700050000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.162805830000000, 0.601411280000001, 0.601411270000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.882378680000000, 0.882378690000002, 0.882378680000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.622743790000000, 0.622743790000002, 0.622743790000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.850257710000000, 0.388778700000002, 0.388778710000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.377689720000000, 0.882353630000001, 0.882353620000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.122762640000000, 0.122762630000001, 0.122762640000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.882353620000000, 0.377689730000001, 0.882353620000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.882353620000000, 0.882353630000001, 0.377689720000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.601411270000000, 0.601411280000001, 0.162805830000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.601411270000000, 0.162805840000001, 0.601411270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.176127307410390, 0.101687148782509, 0.036815250744717 ] # a* - [ -0.176127307410390, 0.101687148066113, 0.036815250744717 ] # b* - [ 0.000000000000000, -0.203374296848622, 0.036815250744717 ] # c*unit_cell: lattice: - [ 5.677711280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.838855650000000, 4.917042200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.162656230000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476245640000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809578980000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142912310000000 ] mass: 24.305000 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.643308570000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.656184270000000, 0.828092140000000, 0.587234420000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.522943000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.171907860000000, 0.343815730000000, 0.587234420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.832041250000000, 0.167958750000000, 0.413654710000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.171907860000000, 0.828092140000000, 0.587234420000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.832041250000000, 0.664082500000000, 0.413654710000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.335917500000000, 0.167958750000000, 0.413654710000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.497984180000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.358113820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976641900000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.322850940000000, 0.161425470000000, 0.920567760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.856276330000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 17 coordinates: [ 0.838574530000000, 0.677149060000000, 0.920567760000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 18 coordinates: [ 0.498707910000000, 0.501292090000000, 0.746988050000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 19 coordinates: [ 0.838574530000000, 0.161425470000000, 0.920567760000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 20 coordinates: [ 0.498707910000000, 0.997415840000000, 0.746988050000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 21 coordinates: [ 0.002584160000000, 0.501292090000000, 0.746988050000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831317520000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691447150000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309975240000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 25 coordinates: [ 0.989517610000000, 0.494758800000000, 0.253901090000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.189609660000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 27 coordinates: [ 0.505241200000000, 0.010482390000000, 0.253901090000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 28 coordinates: [ 0.165374580000000, 0.834625420000000, 0.080321380000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 29 coordinates: [ 0.505241200000000, 0.494758800000000, 0.253901090000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.165374580000000, 0.330749170000000, 0.080321380000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 31 coordinates: [ 0.669250830000000, 0.834625420000000, 0.080321380000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164650850000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024780490000000 ] mass: 26.981539 reduced_to: 13 - symbol: O # 34 coordinates: [ 0.846173670000000, 0.153826330000000, 0.542605040000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.846173670000000, 0.692347330000000, 0.542605040000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500597800000000, 0.499402200000000, 0.619671940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500597800000000, 0.001195590000000, 0.619671940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.998804410000000, 0.499402200000000, 0.619671940000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375700050000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.707596370000000, 0.853798190000000, 0.455209460000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.549045350000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622743790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.307652670000000, 0.153826330000000, 0.542605040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.996890730000000, 0.498445370000000, 0.380798990000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.456095970000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.501554630000000, 0.498445370000000, 0.380798990000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.501554630000000, 0.003109270000000, 0.380798990000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.146201810000000, 0.292403630000000, 0.455209460000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.146201810000000, 0.853798190000000, 0.455209460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.512840340000000, 0.487159660000000, 0.875938370000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.512840340000000, 0.025680660000000, 0.875938370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.167264460000000, 0.832735540000000, 0.953005270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.167264460000000, 0.334528920000000, 0.953005270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.665471080000000, 0.832735540000000, 0.953005270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.709033380000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.374263030000000, 0.187131520000000, 0.788542800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.882378690000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.956077130000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.974319340000000, 0.487159660000000, 0.875938370000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.663557400000000, 0.831778710000000, 0.714132320000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789429300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 62 coordinates: [ 0.168221290000000, 0.831778710000000, 0.714132320000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 63 coordinates: [ 0.168221290000000, 0.336442600000000, 0.714132320000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 64 coordinates: [ 0.812868480000000, 0.625736970000000, 0.788542800000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 65 coordinates: [ 0.812868480000000, 0.187131520000000, 0.788542800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.179507000000000, 0.820493000000000, 0.209271700000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.179507000000000, 0.359014000000000, 0.209271700000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.833931130000000, 0.166068870000000, 0.286338610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.833931130000000, 0.667862260000000, 0.286338610000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.332137740000000, 0.166068870000000, 0.286338610000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.042366720000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.040929700000000, 0.520464860000000, 0.121876130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.215712020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.333333330000000, 0.666666670000000, 0.289410460000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.640986000000000, 0.820493000000000, 0.209271700000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.330224070000000, 0.165112040000000, 0.047465660000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122762640000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.834887960000000, 0.165112040000000, 0.047465660000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.834887960000000, 0.669775930000000, 0.047465660000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.479535140000000, 0.959070300000000, 0.121876130000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.479535140000000, 0.520464860000000, 0.121876130000000 ] mass: 15.999400 reduced_to: 49supercell: lattice: - [ 5.677711280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.838855650000000, 4.917042200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.162656230000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476245640000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809578980000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142912310000000 ] mass: 24.305000 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.643308570000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.656184270000000, 0.828092140000000, 0.587234420000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.522943000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.171907860000000, 0.343815730000000, 0.587234420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.832041250000000, 0.167958750000000, 0.413654710000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.171907860000000, 0.828092140000000, 0.587234420000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.832041250000000, 0.664082500000000, 0.413654710000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.335917500000000, 0.167958750000000, 0.413654710000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.497984180000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.358113820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.976641900000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.322850940000000, 0.161425470000000, 0.920567760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.856276330000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 17 coordinates: [ 0.838574530000000, 0.677149060000000, 0.920567760000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 18 coordinates: [ 0.498707910000000, 0.501292090000000, 0.746988050000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 19 coordinates: [ 0.838574530000000, 0.161425470000000, 0.920567760000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 20 coordinates: [ 0.498707910000000, 0.997415840000000, 0.746988050000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 21 coordinates: [ 0.002584160000000, 0.501292090000000, 0.746988050000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831317520000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.691447150000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309975240000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 25 coordinates: [ 0.989517610000000, 0.494758800000000, 0.253901090000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.189609660000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 27 coordinates: [ 0.505241200000000, 0.010482390000000, 0.253901090000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 28 coordinates: [ 0.165374580000000, 0.834625420000000, 0.080321380000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 29 coordinates: [ 0.505241200000000, 0.494758800000000, 0.253901090000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.165374580000000, 0.330749170000000, 0.080321380000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 31 coordinates: [ 0.669250830000000, 0.834625420000000, 0.080321380000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164650850000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024780490000000 ] mass: 26.981539 reduced_to: 13 - symbol: O # 34 coordinates: [ 0.846173670000000, 0.153826330000000, 0.542605040000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.846173670000000, 0.692347330000000, 0.542605040000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500597800000000, 0.499402200000000, 0.619671940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500597800000000, 0.001195590000000, 0.619671940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.998804410000000, 0.499402200000000, 0.619671940000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375700050000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.707596370000000, 0.853798190000000, 0.455209460000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.549045350000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622743790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.307652670000000, 0.153826330000000, 0.542605040000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.996890730000000, 0.498445370000000, 0.380798990000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.456095970000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.501554630000000, 0.498445370000000, 0.380798990000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.501554630000000, 0.003109270000000, 0.380798990000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.146201810000000, 0.292403630000000, 0.455209460000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.146201810000000, 0.853798190000000, 0.455209460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.512840340000000, 0.487159660000000, 0.875938370000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.512840340000000, 0.025680660000000, 0.875938370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.167264460000000, 0.832735540000000, 0.953005270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.167264460000000, 0.334528920000000, 0.953005270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.665471080000000, 0.832735540000000, 0.953005270000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.709033380000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.374263030000000, 0.187131520000000, 0.788542800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.882378690000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.956077130000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.974319340000000, 0.487159660000000, 0.875938370000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.663557400000000, 0.831778710000000, 0.714132320000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789429300000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 62 coordinates: [ 0.168221290000000, 0.831778710000000, 0.714132320000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 63 coordinates: [ 0.168221290000000, 0.336442600000000, 0.714132320000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 64 coordinates: [ 0.812868480000000, 0.625736970000000, 0.788542800000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 65 coordinates: [ 0.812868480000000, 0.187131520000000, 0.788542800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.179507000000000, 0.820493000000000, 0.209271700000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.179507000000000, 0.359014000000000, 0.209271700000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.833931130000000, 0.166068870000000, 0.286338610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.833931130000000, 0.667862260000000, 0.286338610000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.332137740000000, 0.166068870000000, 0.286338610000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.333333330000000, 0.666666670000000, 0.042366720000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.040929700000000, 0.520464860000000, 0.121876130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.215712020000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.333333330000000, 0.666666670000000, 0.289410460000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.640986000000000, 0.820493000000000, 0.209271700000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.330224070000000, 0.165112040000000, 0.047465660000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.122762640000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.834887960000000, 0.165112040000000, 0.047465660000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.834887960000000, 0.669775930000000, 0.047465660000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.479535140000000, 0.959070300000000, 0.121876130000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.479535140000000, 0.520464860000000, 0.121876130000000 ] mass: 15.999400 reduced_to: 49displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1545510500000000, -0.0023014800000000, 0.0013059300000000 ] - [ 0.0000331400000000, -0.0000214400000000, -0.0000274800000000 ] - [ 0.0000324200000000, -0.0000208800000000, -0.0000260800000000 ] - [ -0.0004535000000000, -0.0000033000000000, 0.0000098000000000 ] - [ 0.0005263900000000, 0.0000578100000000, 0.0036043600000000 ] - [ 0.0100166100000000, -0.0001008800000000, 0.0000636800000000 ] - [ 0.0004826200000000, 0.0000276200000000, -0.0000226300000000 ] - [ 0.0010737700000000, 0.0144111100000000, -0.0056309000000000 ] - [ 0.0006252800000000, -0.0000499500000000, -0.0035721900000000 ] - [ 0.0260234700000000, 0.0000597000000000, -0.0000979000000000 ] - [ 0.0009622800000000, -0.0144619100000000, 0.0055890600000000 ] - [ 0.0223296200000000, 0.0001246800000000, -0.0000480300000000 ] - [ -0.0063377300000000, 0.0000051200000000, 0.0000183200000000 ] - [ -0.0000018900000000, 0.0000008600000000, 0.0000105100000000 ] - [ 0.0000015900000000, 0.0000029700000000, -0.0000022800000000 ] - [ -0.0000028600000000, 0.0000000300000000, 0.0000119300000000 ] - [ -0.0000021500000000, -0.0000025800000000, -0.0000025500000000 ] - [ -0.0000022800000000, 0.0000117900000000, -0.0000405300000000 ] - [ -0.0000043100000000, 0.0000019900000000, -0.0000030000000000 ] - [ 0.0000174700000000, 0.0000008800000000, -0.0000151000000000 ] - [ -0.0000011100000000, -0.0000103200000000, 0.0000112400000000 ] - [ 0.0000013800000000, 0.0000013200000000, 0.0000102000000000 ] - [ 0.0000026000000000, 0.0000010200000000, -0.0000136600000000 ] - [ -0.0005119400000000, 0.0000006200000000, 0.0000101700000000 ] - [ 0.0000039000000000, -0.0001667400000000, 0.0003102100000000 ] - [ -0.0000707000000000, 0.0000007000000000, 0.0000154600000000 ] - [ 0.0002946000000000, -0.0000009500000000, 0.0000007100000000 ] - [ -0.0000032800000000, 0.0000042000000000, -0.0000128500000000 ] - [ 0.0000003200000000, 0.0001709300000000, -0.0003101800000000 ] - [ 0.0000039100000000, 0.0000014700000000, -0.0000091600000000 ] - [ -0.0000018800000000, -0.0000032600000000, -0.0000058800000000 ] - [ 0.0000387500000000, 0.0000008400000000, 0.0000113300000000 ] - [ -0.0000034000000000, 0.0000018100000000, -0.0000163500000000 ] - [ -0.0007599600000000, -0.0037641900000000, -0.0014765200000000 ] - [ -0.0072746500000000, -0.0000086600000000, -0.0000408800000000 ] - [ 0.0004066100000000, -0.0002821900000000, 0.0008546200000000 ] - [ -0.0000940100000000, -0.0000057600000000, -0.0000107100000000 ] - [ 0.0004199300000000, 0.0003038900000000, -0.0008970100000000 ] - [ -0.0040071200000000, -0.0000033600000000, -0.0000186600000000 ] - [ 0.0544957300000000, 0.0317113300000000, -0.0181370200000000 ] - [ 0.0066976000000000, 0.0000079300000000, -0.0001084500000000 ] - [ 0.0000185800000000, -0.0000070300000000, -0.0000196800000000 ] - [ -0.0007764600000000, 0.0037484400000000, 0.0014925600000000 ] - [ -0.0000561700000000, -0.0026569500000000, -0.0042090200000000 ] - [ -0.0058770700000000, 0.0000588700000000, 0.0000133500000000 ] - [ -0.0000039600000000, 0.0026547300000000, 0.0042725500000000 ] - [ 0.0045698800000000, 0.0000243100000000, 0.0000242200000000 ] - [ -0.0000705100000000, 0.0002084900000000, 0.0000683400000000 ] - [ 0.0518648400000000, -0.0297911400000000, 0.0169774400000000 ] - [ 0.0000096400000000, -0.0000061700000000, 0.0000141000000000 ] - [ -0.0000049900000000, 0.0000124000000000, 0.0000135200000000 ] - [ -0.0000193400000000, 0.0000106400000000, -0.0000191900000000 ] - [ -0.0000008000000000, -0.0000142400000000, -0.0000177200000000 ] - [ 0.0000143900000000, 0.0000090400000000, -0.0000186500000000 ] - [ 0.0000760000000000, 0.0000037200000000, 0.0000112300000000 ] - [ 0.0000090900000000, 0.0000126400000000, -0.0000001500000000 ] - [ -0.0000012600000000, 0.0000008000000000, 0.0000238700000000 ] - [ -0.0000038300000000, -0.0000011800000000, -0.0000098600000000 ] - [ -0.0000136100000000, -0.0000025600000000, 0.0000154500000000 ] - [ -0.0000137000000000, 0.0000100000000000, 0.0000377200000000 ] - [ -0.0000047200000000, 0.0000014400000000, -0.0000267500000000 ] - [ -0.0000007000000000, -0.0000195100000000, 0.0000010000000000 ] - [ -0.0000329400000000, 0.0000091200000000, 0.0000196300000000 ] - [ -0.0000061900000000, -0.0000154500000000, 0.0000089800000000 ] - [ -0.0000334900000000, 0.0000197600000000, 0.0000097700000000 ] - [ 0.0000033600000000, 0.0000210400000000, 0.0000911100000000 ] - [ 0.0000366600000000, 0.0000120800000000, 0.0000139400000000 ] - [ -0.0000752300000000, -0.0001137500000000, -0.0004468100000000 ] - [ -0.0002732400000000, -0.0000181700000000, -0.0000230000000000 ] - [ -0.0000361900000000, 0.0001378500000000, 0.0003990600000000 ] - [ -0.0000019200000000, 0.0000026000000000, 0.0000003900000000 ] - [ 0.0000072300000000, 0.0000148000000000, 0.0000161400000000 ] - [ -0.0000807200000000, 0.0000012600000000, 0.0000246600000000 ] - [ 0.0004397600000000, -0.0000025800000000, -0.0000082200000000 ] - [ -0.0000198400000000, -0.0000306300000000, -0.0000603800000000 ] - [ -0.0000093300000000, -0.0000064900000000, 0.0000137900000000 ] - [ 0.0000022600000000, 0.0000019900000000, -0.0000321100000000 ] - [ 0.0000034900000000, -0.0000017400000000, 0.0000183600000000 ] - [ 0.0000010500000000, 0.0000086000000000, 0.0000168500000000 ] - [ -0.0000129500000000, -0.0000148400000000, 0.0000086500000000 ] - [ -0.0000332400000000, 0.0000150700000000, -0.0000066900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1292284700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033108200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033162600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040048600000000 ] - [ 0.0100120500000000, 0.0057804600000000, 0.0086175600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0212190800000000 ] - [ 0.0000000000000000, -0.0115609100000000, 0.0086175600000000 ] - [ -0.0022164200000000, 0.0012796500000000, -0.0079165900000000 ] - [ -0.0100120500000000, 0.0057804600000000, 0.0086175600000000 ] - [ 0.0000000000000000, -0.0025593000000000, -0.0079165900000000 ] - [ 0.0022164200000000, 0.0012796500000000, -0.0079165900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0329367800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0184234500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047930100000000 ] - [ -0.0000938400000000, -0.0000541800000000, 0.0040894800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047701200000000 ] - [ 0.0000000000000000, 0.0001083600000000, 0.0040894800000000 ] - [ -0.0001286900000000, 0.0000743000000000, 0.0042345300000000 ] - [ 0.0000938400000000, -0.0000541800000000, 0.0040894800000000 ] - [ 0.0000000000000000, -0.0001486000000000, 0.0042345300000000 ] - [ 0.0001286900000000, 0.0000743000000000, 0.0042345300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049941600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039763200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028423900000000 ] - [ 0.0000094800000000, 0.0000054800000000, 0.0042468600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047980700000000 ] - [ 0.0000000000000000, -0.0000109500000000, 0.0042468600000000 ] - [ 0.0000110800000000, -0.0000064000000000, 0.0041705800000000 ] - [ -0.0000094800000000, 0.0000054800000000, 0.0042468600000000 ] - [ 0.0000000000000000, 0.0000127900000000, 0.0041705800000000 ] - [ -0.0000110800000000, -0.0000064000000000, 0.0041705800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048141600000000 ] - [ -0.0007646600000000, 0.0004414800000000, 0.0083906800000000 ] - [ 0.0000000000000000, -0.0008829500000000, 0.0083906800000000 ] - [ -0.0031349500000000, 0.0018099600000000, -0.0039918500000000 ] - [ 0.0000000000000000, -0.0036199300000000, -0.0039918500000000 ] - [ 0.0031349500000000, 0.0018099600000000, -0.0039918500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036184800000000 ] - [ -0.0220283200000000, -0.0127180600000000, 0.0226964500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0639492200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007466200000000 ] - [ 0.0007646600000000, 0.0004414800000000, 0.0083906800000000 ] - [ -0.0044084400000000, -0.0025452100000000, -0.0012099200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0167630200000000 ] - [ 0.0044084400000000, -0.0025452100000000, -0.0012099200000000 ] - [ 0.0000000000000000, 0.0050904200000000, -0.0012099200000000 ] - [ 0.0000000000000000, 0.0254361200000000, 0.0226964500000000 ] - [ 0.0220283200000000, -0.0127180600000000, 0.0226964500000000 ] - [ -0.0000667900000000, 0.0000385600000000, -0.0030356000000000 ] - [ 0.0000000000000000, -0.0000771200000000, -0.0030356000000000 ] - [ -0.0005340000000000, 0.0003083000000000, -0.0026686400000000 ] - [ 0.0000000000000000, -0.0006166100000000, -0.0026686400000000 ] - [ 0.0005340000000000, 0.0003083000000000, -0.0026686400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040800500000000 ] - [ 0.0000280100000000, 0.0000161700000000, -0.0030200300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028642300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036446400000000 ] - [ 0.0000667900000000, 0.0000385600000000, -0.0030356000000000 ] - [ 0.0004373100000000, 0.0002524800000000, -0.0025114700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034889800000000 ] - [ -0.0004373100000000, 0.0002524800000000, -0.0025114700000000 ] - [ 0.0000000000000000, -0.0005049600000000, -0.0025114700000000 ] - [ 0.0000000000000000, -0.0000323500000000, -0.0030200300000000 ] - [ -0.0000280100000000, 0.0000161700000000, -0.0030200300000000 ] - [ -0.0000812700000000, 0.0000469200000000, -0.0030624500000000 ] - [ 0.0000000000000000, -0.0000938400000000, -0.0030624500000000 ] - [ -0.0001892700000000, 0.0001092800000000, -0.0025048900000000 ] - [ 0.0000000000000000, -0.0002185600000000, -0.0025048900000000 ] - [ 0.0001892700000000, 0.0001092800000000, -0.0025048900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036424900000000 ] - [ -0.0000046700000000, -0.0000026900000000, -0.0029923400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027724500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038568200000000 ] - [ 0.0000812700000000, 0.0000469200000000, -0.0030624500000000 ] - [ 0.0005483000000000, 0.0003165600000000, -0.0026421000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035581300000000 ] - [ -0.0005483000000000, 0.0003165600000000, -0.0026421000000000 ] - [ 0.0000000000000000, -0.0006331200000000, -0.0026421000000000 ] - [ 0.0000000000000000, 0.0000053900000000, -0.0029923400000000 ] - [ 0.0000046700000000, -0.0000026900000000, -0.0029923400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1245388100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033752000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040055400000000 ] - [ -0.0099877300000000, -0.0057664200000000, -0.0085426500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0211204800000000 ] - [ 0.0000000000000000, 0.0115328400000000, -0.0085426500000000 ] - [ 0.0022816700000000, -0.0013173200000000, 0.0081185600000000 ] - [ 0.0099877300000000, -0.0057664200000000, -0.0085426500000000 ] - [ 0.0000000000000000, 0.0026346500000000, 0.0081185600000000 ] - [ -0.0022816700000000, -0.0013173200000000, 0.0081185600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0327747800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0187280400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047885500000000 ] - [ 0.0001009400000000, 0.0000582800000000, -0.0041119700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047661000000000 ] - [ 0.0000000000000000, -0.0001165600000000, -0.0041119700000000 ] - [ 0.0001275900000000, -0.0000736600000000, -0.0042808000000000 ] - [ -0.0001009400000000, 0.0000582800000000, -0.0041119700000000 ] - [ 0.0000000000000000, 0.0001473300000000, -0.0042808000000000 ] - [ -0.0001275900000000, -0.0000736600000000, -0.0042808000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049927200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040315900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028183100000000 ] - [ -0.0000050900000000, -0.0000029400000000, -0.0042646600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047865600000000 ] - [ 0.0000000000000000, 0.0000058700000000, -0.0042646600000000 ] - [ -0.0000112500000000, 0.0000064900000000, -0.0042063800000000 ] - [ 0.0000050900000000, -0.0000029400000000, -0.0042646600000000 ] - [ 0.0000000000000000, -0.0000129900000000, -0.0042063800000000 ] - [ 0.0000112500000000, 0.0000064900000000, -0.0042063800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049904300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048679000000000 ] - [ 0.0007781800000000, -0.0004492800000000, -0.0083305600000000 ] - [ 0.0000000000000000, 0.0008985600000000, -0.0083305600000000 ] - [ 0.0031092300000000, -0.0017951100000000, 0.0039523100000000 ] - [ 0.0000000000000000, 0.0035902200000000, 0.0039523100000000 ] - [ -0.0031092300000000, -0.0017951100000000, 0.0039523100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037114300000000 ] - [ 0.0221440100000000, 0.0127848500000000, -0.0224770900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0597268000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007377400000000 ] - [ -0.0007781800000000, -0.0004492800000000, -0.0083305600000000 ] - [ 0.0044725700000000, 0.0025822400000000, 0.0012178800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0169145100000000 ] - [ -0.0044725700000000, 0.0025822400000000, 0.0012178800000000 ] - [ 0.0000000000000000, -0.0051644700000000, 0.0012178800000000 ] - [ 0.0000000000000000, -0.0255697000000000, -0.0224770900000000 ] - [ -0.0221440100000000, 0.0127848500000000, -0.0224770900000000 ] - [ 0.0000836300000000, -0.0000482800000000, 0.0030654300000000 ] - [ 0.0000000000000000, 0.0000965600000000, 0.0030654300000000 ] - [ 0.0005055500000000, -0.0002918800000000, 0.0026383200000000 ] - [ 0.0000000000000000, 0.0005837600000000, 0.0026383200000000 ] - [ -0.0005055500000000, -0.0002918800000000, 0.0026383200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040986200000000 ] - [ 0.0000056200000000, 0.0000032400000000, 0.0030397300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029085400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036322700000000 ] - [ -0.0000836300000000, -0.0000482800000000, 0.0030654300000000 ] - [ -0.0004539200000000, -0.0002620700000000, 0.0025472400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034476700000000 ] - [ 0.0004539200000000, -0.0002620700000000, 0.0025472400000000 ] - [ 0.0000000000000000, 0.0005241400000000, 0.0025472400000000 ] - [ 0.0000000000000000, -0.0000064900000000, 0.0030397300000000 ] - [ -0.0000056200000000, 0.0000032400000000, 0.0030397300000000 ] - [ 0.0000984400000000, -0.0000568300000000, 0.0030934200000000 ] - [ 0.0000000000000000, 0.0001136700000000, 0.0030934200000000 ] - [ 0.0001513900000000, -0.0000874000000000, 0.0024636300000000 ] - [ 0.0000000000000000, 0.0001748100000000, 0.0024636300000000 ] - [ -0.0001513900000000, -0.0000874000000000, 0.0024636300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036425400000000 ] - [ 0.0000351100000000, 0.0000202700000000, 0.0030123300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028159300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038475300000000 ] - [ -0.0000984400000000, -0.0000568300000000, 0.0030934200000000 ] - [ -0.0005635400000000, -0.0003253600000000, 0.0026698700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035039200000000 ] - [ 0.0005635400000000, -0.0003253600000000, 0.0026698700000000 ] - [ 0.0000000000000000, 0.0006507200000000, 0.0026698700000000 ] - [ 0.0000000000000000, -0.0000405400000000, 0.0030123300000000 ] - [ -0.0000351100000000, 0.0000202700000000, 0.0030123300000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004114500000000, -0.0000222700000000, -0.0000126400000000 ] - [ -0.0004704300000000, -0.0000277500000000, -0.0000186100000000 ] - [ 0.0000382800000000, -0.0000214900000000, -0.0000242700000000 ] - [ -0.2741294500000000, -0.0039974500000000, 0.0031390000000000 ] - [ 0.0028819100000000, -0.0243982600000000, 0.0089399000000000 ] - [ -0.0080451100000000, -0.0000049300000000, 0.0000522500000000 ] - [ 0.0451841500000000, 0.0001007500000000, -0.0001535500000000 ] - [ -0.0000127300000000, 0.0002663200000000, -0.0002562300000000 ] - [ 0.0030767800000000, 0.0243343900000000, -0.0090059700000000 ] - [ 0.0004483500000000, 0.0000011400000000, -0.0000065000000000 ] - [ -0.0000126700000000, -0.0002660100000000, 0.0002433400000000 ] - [ 0.0040644300000000, 0.0000020200000000, 0.0000093700000000 ] - [ -0.0000928100000000, 0.0000002100000000, -0.0000130000000000 ] - [ -0.0000123600000000, 0.0000001500000000, 0.0000137500000000 ] - [ 0.0000025800000000, -0.0000222100000000, 0.0000378800000000 ] - [ -0.0000007800000000, -0.0000017100000000, 0.0000189900000000 ] - [ 0.0000423800000000, -0.0000027900000000, -0.0000006100000000 ] - [ 0.0005447400000000, 0.0000424200000000, -0.0074596800000000 ] - [ -0.0000015600000000, 0.0000260600000000, -0.0000381500000000 ] - [ 0.0005243900000000, 0.0000479100000000, -0.0000599500000000 ] - [ 0.0003892500000000, -0.0000237800000000, 0.0074675000000000 ] - [ 0.0006325200000000, 0.0000056800000000, 0.0000087100000000 ] - [ 0.0108396500000000, -0.0001250600000000, 0.0000294400000000 ] - [ -0.0000130900000000, 0.0000005600000000, 0.0000094800000000 ] - [ 0.0000016400000000, -0.0000014300000000, 0.0000088000000000 ] - [ -0.0000012800000000, 0.0000000300000000, 0.0000182000000000 ] - [ 0.0000050100000000, -0.0000025400000000, 0.0000033400000000 ] - [ -0.0000011700000000, 0.0000007700000000, -0.0000077000000000 ] - [ -0.0000035400000000, 0.0000053800000000, -0.0000023200000000 ] - [ 0.0000011000000000, 0.0000008800000000, -0.0000065700000000 ] - [ 0.0000001400000000, -0.0000010500000000, -0.0000057800000000 ] - [ -0.0000006300000000, 0.0000002800000000, 0.0000145600000000 ] - [ -0.0000032500000000, 0.0000011700000000, -0.0000133500000000 ] - [ -0.0011269900000000, 0.0045165200000000, 0.0043949800000000 ] - [ 0.0066693300000000, 0.0000179000000000, 0.0000371600000000 ] - [ 0.0987663800000000, -0.0474927500000000, 0.0352316800000000 ] - [ 0.0158922200000000, 0.0004129900000000, 0.0001316000000000 ] - [ 0.1036193900000000, 0.0510334800000000, -0.0380612300000000 ] - [ -0.0001041500000000, 0.0000022500000000, 0.0000018900000000 ] - [ -0.0001769200000000, 0.0002151700000000, 0.0009473600000000 ] - [ -0.0108624700000000, -0.0000019800000000, -0.0000481600000000 ] - [ -0.0044675800000000, 0.0000569500000000, 0.0000472500000000 ] - [ -0.0011856200000000, -0.0045197300000000, -0.0043498900000000 ] - [ 0.0000174400000000, -0.0000539400000000, -0.0000841500000000 ] - [ 0.0003718300000000, 0.0000010800000000, -0.0000275300000000 ] - [ 0.0000277800000000, 0.0000454800000000, 0.0001130900000000 ] - [ 0.0001086700000000, 0.0000072600000000, 0.0000154900000000 ] - [ -0.0005447900000000, -0.0000169400000000, 0.0000066800000000 ] - [ -0.0002210300000000, -0.0001839400000000, -0.0009400500000000 ] - [ -0.0000057800000000, -0.0000760900000000, -0.0000555500000000 ] - [ -0.0001394900000000, 0.0000110000000000, 0.0000099000000000 ] - [ -0.0000153100000000, 0.0000118200000000, -0.0000048100000000 ] - [ 0.0000061300000000, -0.0000150600000000, -0.0000187400000000 ] - [ 0.0000184300000000, 0.0000069300000000, -0.0000356000000000 ] - [ 0.0175181200000000, 0.0000169400000000, -0.0003158700000000 ] - [ 0.0001109900000000, 0.0003291600000000, -0.0017439300000000 ] - [ 0.0000658300000000, 0.0000004500000000, 0.0000230300000000 ] - [ -0.0000072600000000, -0.0000019400000000, -0.0000121500000000 ] - [ -0.0000270100000000, 0.0000661500000000, 0.0000820200000000 ] - [ -0.0008143600000000, 0.0040582000000000, 0.0010556200000000 ] - [ 0.0000546600000000, -0.0000078700000000, -0.0000411100000000 ] - [ -0.0008064100000000, -0.0040588000000000, -0.0010268800000000 ] - [ -0.0078405700000000, -0.0000079400000000, -0.0000485400000000 ] - [ -0.0004398000000000, -0.0000048400000000, 0.0000263700000000 ] - [ 0.0001039500000000, -0.0003026300000000, 0.0017615200000000 ] - [ 0.0000117100000000, -0.0000064400000000, 0.0000146600000000 ] - [ -0.0000015400000000, 0.0000113100000000, 0.0000120400000000 ] - [ -0.0000212900000000, 0.0000097400000000, -0.0000332600000000 ] - [ -0.0000033000000000, -0.0000181300000000, -0.0000234500000000 ] - [ 0.0000174800000000, 0.0000117300000000, -0.0000155300000000 ] - [ 0.0000020100000000, 0.0000019300000000, -0.0000020800000000 ] - [ 0.0000107700000000, 0.0000115700000000, 0.0000061600000000 ] - [ -0.0000021200000000, 0.0000006400000000, 0.0000231500000000 ] - [ 0.0000058600000000, -0.0000023800000000, -0.0000126400000000 ] - [ -0.0000111900000000, -0.0000042100000000, 0.0000120000000000 ] - [ -0.0000081100000000, -0.0000061800000000, 0.0000140900000000 ] - [ -0.0000015300000000, 0.0000013700000000, -0.0000337000000000 ] - [ 0.0000042600000000, -0.0000028700000000, 0.0000147700000000 ] - [ 0.0000008200000000, 0.0000076700000000, 0.0000151400000000 ] - [ -0.0000048900000000, -0.0000153300000000, 0.0000072000000000 ] - [ -0.0000295800000000, 0.0000169000000000, 0.0000004400000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0039936000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028067900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047672400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3114152600000000 ] - [ -0.0031192200000000, -0.0018008800000000, -0.0021876800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0204188100000000 ] - [ 0.0000000000000000, 0.0036017600000000, -0.0021876800000000 ] - [ 0.0000145500000000, -0.0000084000000000, 0.0059758800000000 ] - [ 0.0031192200000000, -0.0018008800000000, -0.0021876800000000 ] - [ 0.0000000000000000, 0.0000168100000000, 0.0059758800000000 ] - [ -0.0000145500000000, -0.0000084000000000, 0.0059758800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081501500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068912700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068421900000000 ] - [ -0.0000040300000000, -0.0000023300000000, 0.0058978700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055936000000000 ] - [ 0.0000000000000000, 0.0000046500000000, 0.0058978700000000 ] - [ -0.0168526700000000, 0.0097299000000000, 0.0132108600000000 ] - [ 0.0000040300000000, -0.0000023300000000, 0.0058978700000000 ] - [ 0.0000000000000000, -0.0194597900000000, 0.0132108600000000 ] - [ 0.0168526700000000, 0.0097299000000000, 0.0132108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083416100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0347960400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068375000000000 ] - [ -0.0001385700000000, -0.0000800000000000, 0.0058513000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068422400000000 ] - [ 0.0000000000000000, 0.0001600100000000, 0.0058513000000000 ] - [ 0.0000167400000000, -0.0000096700000000, 0.0059685300000000 ] - [ 0.0001385700000000, -0.0000800000000000, 0.0058513000000000 ] - [ 0.0000000000000000, 0.0000193300000000, 0.0059685300000000 ] - [ -0.0000167400000000, -0.0000096700000000, 0.0059685300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071171200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068693900000000 ] - [ 0.0025720700000000, -0.0014849900000000, -0.0020230500000000 ] - [ 0.0000000000000000, 0.0029699800000000, -0.0020230500000000 ] - [ 0.0439692000000000, -0.0253856300000000, 0.0418372200000000 ] - [ 0.0000000000000000, 0.0507712600000000, 0.0418372200000000 ] - [ -0.0439692000000000, -0.0253856300000000, 0.0418372200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051486000000000 ] - [ -0.0001894700000000, -0.0001093900000000, -0.0043463500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006865000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0200147400000000 ] - [ -0.0025720700000000, -0.0014849900000000, -0.0020230500000000 ] - [ 0.0007810400000000, 0.0004509300000000, -0.0037678900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050052400000000 ] - [ -0.0007810400000000, 0.0004509300000000, -0.0037678900000000 ] - [ 0.0000000000000000, -0.0009018600000000, -0.0037678900000000 ] - [ 0.0000000000000000, 0.0002187800000000, -0.0043463500000000 ] - [ 0.0001894700000000, -0.0001093900000000, -0.0043463500000000 ] - [ 0.0001067600000000, -0.0000616400000000, -0.0042356700000000 ] - [ 0.0000000000000000, 0.0001232700000000, -0.0042356700000000 ] - [ -0.0007849900000000, 0.0004532200000000, -0.0038170500000000 ] - [ 0.0000000000000000, -0.0009064300000000, -0.0038170500000000 ] - [ 0.0007849900000000, 0.0004532200000000, -0.0038170500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1395932700000000 ] - [ 0.0030565100000000, 0.0017646800000000, -0.0067727200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043633700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051106200000000 ] - [ -0.0001067600000000, -0.0000616400000000, -0.0042356700000000 ] - [ -0.0011868700000000, -0.0006852400000000, 0.0080756600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010092200000000 ] - [ 0.0011868700000000, -0.0006852400000000, 0.0080756600000000 ] - [ 0.0000000000000000, 0.0013704800000000, 0.0080756600000000 ] - [ 0.0000000000000000, -0.0035293500000000, -0.0067727200000000 ] - [ -0.0030565100000000, 0.0017646800000000, -0.0067727200000000 ] - [ -0.0001026000000000, 0.0000592400000000, -0.0043255300000000 ] - [ 0.0000000000000000, -0.0001184700000000, -0.0043255300000000 ] - [ -0.0007572100000000, 0.0004371700000000, -0.0037939600000000 ] - [ 0.0000000000000000, -0.0008743500000000, -0.0037939600000000 ] - [ 0.0007572100000000, 0.0004371700000000, -0.0037939600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051905000000000 ] - [ -0.0000070100000000, -0.0000040500000000, -0.0042637800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040757200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051861800000000 ] - [ 0.0001026000000000, 0.0000592400000000, -0.0043255300000000 ] - [ 0.0007827900000000, 0.0004519400000000, -0.0037569200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050454700000000 ] - [ -0.0007827900000000, 0.0004519400000000, -0.0037569200000000 ] - [ 0.0000000000000000, -0.0009038900000000, -0.0037569200000000 ] - [ 0.0000000000000000, 0.0000081000000000, -0.0042637800000000 ] - [ 0.0000070100000000, -0.0000040500000000, -0.0042637800000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0040298400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028604000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3011803400000000 ] - [ 0.0030791000000000, 0.0017777200000000, 0.0024248000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0206566200000000 ] - [ 0.0000000000000000, -0.0035554300000000, 0.0024248000000000 ] - [ -0.0000156500000000, 0.0000090400000000, -0.0059999000000000 ] - [ -0.0030791000000000, 0.0017777200000000, 0.0024248000000000 ] - [ 0.0000000000000000, -0.0000180700000000, -0.0059999000000000 ] - [ 0.0000156500000000, 0.0000090400000000, -0.0059999000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081622500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069330200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068255100000000 ] - [ 0.0000107900000000, 0.0000062300000000, -0.0059100400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055779400000000 ] - [ 0.0000000000000000, -0.0000124500000000, -0.0059100400000000 ] - [ 0.0167881700000000, -0.0096926500000000, -0.0131265000000000 ] - [ -0.0000107900000000, 0.0000062300000000, -0.0059100400000000 ] - [ 0.0000000000000000, 0.0193853000000000, -0.0131265000000000 ] - [ -0.0167881700000000, -0.0096926500000000, -0.0131265000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083289800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0345700000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068293600000000 ] - [ 0.0001447900000000, 0.0000836000000000, -0.0058565300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068192900000000 ] - [ 0.0000000000000000, -0.0001671900000000, -0.0058565300000000 ] - [ -0.0000169800000000, 0.0000098000000000, -0.0059936400000000 ] - [ -0.0001447900000000, 0.0000836000000000, -0.0058565300000000 ] - [ 0.0000000000000000, -0.0000196100000000, -0.0059936400000000 ] - [ 0.0000169800000000, 0.0000098000000000, -0.0059936400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071018900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069120800000000 ] - [ -0.0025913600000000, 0.0014961200000000, 0.0020046400000000 ] - [ 0.0000000000000000, -0.0029922500000000, 0.0020046400000000 ] - [ -0.0446963100000000, 0.0258054200000000, -0.0416333100000000 ] - [ 0.0000000000000000, -0.0516108500000000, -0.0416333100000000 ] - [ 0.0446963100000000, 0.0258054200000000, -0.0416333100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051551900000000 ] - [ 0.0002205300000000, 0.0001273200000000, 0.0043716900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007641900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0201067700000000 ] - [ 0.0025913600000000, 0.0014961200000000, 0.0020046400000000 ] - [ -0.0007919000000000, -0.0004572100000000, 0.0037972600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049628300000000 ] - [ 0.0007919000000000, -0.0004572100000000, 0.0037972600000000 ] - [ 0.0000000000000000, 0.0009144100000000, 0.0037972600000000 ] - [ 0.0000000000000000, -0.0002546400000000, 0.0043716900000000 ] - [ -0.0002205300000000, 0.0001273200000000, 0.0043716900000000 ] - [ -0.0000928500000000, 0.0000536100000000, 0.0042664600000000 ] - [ 0.0000000000000000, -0.0001072200000000, 0.0042664600000000 ] - [ 0.0007563200000000, -0.0004366600000000, 0.0037908300000000 ] - [ 0.0000000000000000, 0.0008733200000000, 0.0037908300000000 ] - [ -0.0007563200000000, -0.0004366600000000, 0.0037908300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1304761100000000 ] - [ -0.0030372600000000, -0.0017535600000000, 0.0068011600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044085400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051020300000000 ] - [ 0.0000928500000000, 0.0000536100000000, 0.0042664600000000 ] - [ 0.0011611700000000, 0.0006704000000000, -0.0080012800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009741700000000 ] - [ -0.0011611700000000, 0.0006704000000000, -0.0080012800000000 ] - [ 0.0000000000000000, -0.0013408000000000, -0.0080012800000000 ] - [ 0.0000000000000000, 0.0035071200000000, 0.0068011600000000 ] - [ 0.0030372600000000, -0.0017535600000000, 0.0068011600000000 ] - [ 0.0001168700000000, -0.0000674800000000, 0.0043577400000000 ] - [ 0.0000000000000000, 0.0001349600000000, 0.0043577400000000 ] - [ 0.0007237900000000, -0.0004178800000000, 0.0037589300000000 ] - [ 0.0000000000000000, 0.0008357600000000, 0.0037589300000000 ] - [ -0.0007237900000000, -0.0004178800000000, 0.0037589300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051899500000000 ] - [ 0.0000345000000000, 0.0000199200000000, 0.0042872000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041216600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051752800000000 ] - [ -0.0001168700000000, -0.0000674800000000, 0.0043577400000000 ] - [ -0.0007964400000000, -0.0004598300000000, 0.0037855900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049954600000000 ] - [ 0.0007964400000000, -0.0004598300000000, 0.0037855900000000 ] - [ 0.0000000000000000, 0.0009196500000000, 0.0037855900000000 ] - [ 0.0000000000000000, -0.0000398400000000, 0.0042872000000000 ] - [ -0.0000345000000000, 0.0000199200000000, 0.0042872000000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006101800000000, 0.0000274000000000, 0.0099736500000000 ] - [ 0.0000425500000000, -0.0001908200000000, -0.0000209400000000 ] - [ 0.0000382700000000, -0.0000216100000000, -0.0001247100000000 ] - [ 0.0028995400000000, -0.0243801100000000, -0.0030672000000000 ] - [ -0.2234682700000000, -0.0130138900000000, 0.0006008400000000 ] - [ 0.0001453300000000, -0.0215937700000000, 0.0033254700000000 ] - [ 0.0070585300000000, 0.0496338800000000, -0.0156908500000000 ] - [ 0.0018769100000000, 0.0000299000000000, -0.0000414900000000 ] - [ 0.0929063000000000, 0.0000034100000000, -0.0001077300000000 ] - [ -0.0000025600000000, 0.0009994200000000, -0.0013761100000000 ] - [ -0.0018960400000000, 0.0000311900000000, 0.0000084300000000 ] - [ 0.0031071200000000, 0.0152713100000000, -0.0149168300000000 ] - [ -0.0000090900000000, -0.0002680900000000, -0.0000459300000000 ] - [ -0.0000000300000000, -0.0000031500000000, -0.0001314100000000 ] - [ -0.0000247700000000, 0.0000009300000000, -0.0001264500000000 ] - [ 0.0000017000000000, -0.0000194700000000, 0.0000818500000000 ] - [ -0.0000016300000000, 0.0000134200000000, -0.0001428300000000 ] - [ 0.0021651100000000, -0.0003210400000000, -0.0004952700000000 ] - [ 0.0000228500000000, 0.0000002200000000, -0.0001261700000000 ] - [ -0.0000224300000000, 0.0015162400000000, -0.0025748600000000 ] - [ -0.0021743000000000, -0.0003026000000000, -0.0005558200000000 ] - [ -0.0000051800000000, 0.0001549200000000, -0.0003143400000000 ] - [ 0.0005962800000000, 0.0000193000000000, 0.0169007600000000 ] - [ 0.0000002100000000, -0.0000237500000000, -0.0000015900000000 ] - [ -0.0000256200000000, 0.0000009900000000, -0.0001226200000000 ] - [ -0.0000006200000000, -0.0000036200000000, -0.0001246500000000 ] - [ -0.0000013200000000, 0.0000144200000000, -0.0001494400000000 ] - [ -0.0000011300000000, 0.0000008600000000, -0.0001350200000000 ] - [ 0.0000227500000000, 0.0000011800000000, -0.0001237500000000 ] - [ 0.0000005000000000, 0.0000012700000000, -0.0001351600000000 ] - [ -0.0000009500000000, -0.0000010800000000, -0.0001345000000000 ] - [ -0.0000002100000000, 0.0000021700000000, -0.0001391900000000 ] - [ -0.0000019500000000, 0.0000012000000000, -0.0001584800000000 ] - [ 0.0172777900000000, -0.0023875200000000, -0.0000419900000000 ] - [ 0.0069038400000000, 0.0048188200000000, 0.0043378500000000 ] - [ 0.0157989300000000, -0.0003141100000000, 0.0046333700000000 ] - [ 0.0443793200000000, -0.0146442800000000, -0.0202695000000000 ] - [ -0.0072723200000000, 0.0008053400000000, 0.0022126800000000 ] - [ 0.0000094700000000, -0.0002128700000000, -0.0004731700000000 ] - [ 0.0024351200000000, -0.0006944600000000, 0.0009360200000000 ] - [ 0.0263594700000000, 0.0041056100000000, 0.0091756600000000 ] - [ 0.0195895300000000, 0.0029054000000000, 0.0040683800000000 ] - [ -0.0075403800000000, -0.0022132200000000, -0.0002718000000000 ] - [ -0.0003610100000000, 0.0000043000000000, 0.0001119200000000 ] - [ 0.0004409400000000, 0.0020411000000000, 0.0037096400000000 ] - [ 0.0003845200000000, -0.0000044300000000, 0.0001482400000000 ] - [ -0.0000134100000000, 0.0003843100000000, 0.0006778500000000 ] - [ 0.0000056200000000, -0.0018285700000000, -0.0026956800000000 ] - [ -0.0025818000000000, -0.0009879000000000, 0.0011236100000000 ] - [ -0.0000382000000000, -0.0000033300000000, 0.0001104900000000 ] - [ -0.0000023000000000, -0.0000285200000000, 0.0000567200000000 ] - [ 0.0000035200000000, 0.0000005400000000, 0.0000625900000000 ] - [ 0.0000003800000000, 0.0000081800000000, 0.0000711100000000 ] - [ -0.0000057400000000, -0.0000009100000000, 0.0000633800000000 ] - [ 0.0000914700000000, 0.0025709600000000, 0.0048193800000000 ] - [ -0.0003571800000000, -0.0001057800000000, 0.0002696400000000 ] - [ -0.0000003600000000, 0.0000116700000000, 0.0001531200000000 ] - [ -0.0000024100000000, -0.0000046300000000, 0.0000863800000000 ] - [ 0.0000375600000000, -0.0000009300000000, 0.0001089500000000 ] - [ 0.0028154600000000, 0.0001930400000000, -0.0008879500000000 ] - [ 0.0000029600000000, -0.0001584500000000, -0.0007238400000000 ] - [ -0.0027147000000000, 0.0003055200000000, -0.0008466100000000 ] - [ 0.0001823200000000, -0.0022799800000000, -0.0030427100000000 ] - [ -0.0000058500000000, 0.0002244500000000, 0.0008069700000000 ] - [ 0.0003502700000000, -0.0001090100000000, 0.0002498600000000 ] - [ 0.0000198500000000, -0.0000098300000000, 0.0001070500000000 ] - [ -0.0000024900000000, 0.0000184600000000, 0.0001125000000000 ] - [ -0.0000304600000000, 0.0000025700000000, 0.0000473800000000 ] - [ -0.0000000700000000, -0.0000231100000000, 0.0000114700000000 ] - [ 0.0000291600000000, 0.0000026600000000, 0.0000474600000000 ] - [ 0.0000005000000000, 0.0000022500000000, 0.0001096900000000 ] - [ 0.0000111200000000, 0.0000116000000000, 0.0000982600000000 ] - [ -0.0000005400000000, -0.0000033100000000, 0.0001007900000000 ] - [ 0.0000001800000000, 0.0000234100000000, 0.0001606300000000 ] - [ -0.0000192900000000, -0.0000064800000000, 0.0001066900000000 ] - [ -0.0000245600000000, -0.0000162400000000, 0.0000934700000000 ] - [ -0.0000014400000000, 0.0000014500000000, 0.0000746100000000 ] - [ 0.0000209300000000, -0.0000122500000000, 0.0000958000000000 ] - [ 0.0000015100000000, 0.0000268300000000, 0.0000950200000000 ] - [ -0.0000050600000000, -0.0000160300000000, 0.0000985900000000 ] - [ -0.0000302000000000, 0.0000169900000000, 0.0000923500000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005433100000000, -0.0000816100000000, -0.0100304900000000 ] - [ 0.0000339100000000, 0.0001466300000000, -0.0000355000000000 ] - [ 0.0000381600000000, -0.0000214300000000, 0.0000745400000000 ] - [ -0.0030590200000000, 0.0243528300000000, 0.0031302000000000 ] - [ 0.2253374100000000, 0.0114425100000000, -0.0010294600000000 ] - [ -0.0000383300000000, 0.0215988400000000, -0.0033297900000000 ] - [ -0.0070065000000000, -0.0497128400000000, 0.0156714200000000 ] - [ -0.0018790100000000, -0.0000274400000000, 0.0000249800000000 ] - [ -0.0931729600000000, 0.0000462000000000, 0.0000979300000000 ] - [ 0.0000009900000000, -0.0009993600000000, 0.0013547900000000 ] - [ 0.0018948100000000, -0.0000291900000000, -0.0000303400000000 ] - [ -0.0031915400000000, -0.0152259000000000, 0.0148538900000000 ] - [ 0.0000093500000000, 0.0002680900000000, 0.0000103100000000 ] - [ 0.0000001600000000, 0.0000036200000000, 0.0001501200000000 ] - [ 0.0000300500000000, 0.0000031800000000, 0.0001188200000000 ] - [ -0.0000001100000000, 0.0000183000000000, -0.0000609200000000 ] - [ 0.0000005700000000, -0.0000201800000000, 0.0001352700000000 ] - [ -0.0021671700000000, 0.0003269900000000, 0.0004535700000000 ] - [ -0.0000299400000000, 0.0000035600000000, 0.0001183200000000 ] - [ 0.0000308700000000, -0.0015154400000000, 0.0025435400000000 ] - [ 0.0021744300000000, 0.0002975300000000, 0.0005324000000000 ] - [ 0.0000047700000000, -0.0001535000000000, 0.0003316400000000 ] - [ -0.0005871700000000, -0.0000029700000000, -0.0169184800000000 ] - [ -0.0000015600000000, 0.0000248000000000, 0.0000117700000000 ] - [ 0.0000291500000000, 0.0000032400000000, 0.0001216600000000 ] - [ -0.0000000500000000, 0.0000035800000000, 0.0001525900000000 ] - [ -0.0000005000000000, -0.0000198400000000, 0.0001485300000000 ] - [ -0.0000017500000000, 0.0000007600000000, 0.0001133600000000 ] - [ -0.0000299900000000, 0.0000029500000000, 0.0001226600000000 ] - [ 0.0000014100000000, 0.0000004600000000, 0.0001143700000000 ] - [ 0.0000009600000000, -0.0000011000000000, 0.0001137600000000 ] - [ -0.0000004500000000, -0.0000015500000000, 0.0001591300000000 ] - [ -0.0000020900000000, 0.0000012100000000, 0.0001223400000000 ] - [ -0.0172541500000000, 0.0022937600000000, 0.0001479500000000 ] - [ -0.0058978600000000, -0.0051828800000000, -0.0050128300000000 ] - [ -0.0158711200000000, 0.0008148700000000, -0.0049537300000000 ] - [ -0.0467263500000000, 0.0162571600000000, 0.0219078600000000 ] - [ 0.0073167400000000, -0.0006938400000000, -0.0022628600000000 ] - [ -0.0000091900000000, 0.0002172300000000, 0.0004834000000000 ] - [ -0.0024073600000000, 0.0007046200000000, -0.0009155400000000 ] - [ -0.0280655400000000, -0.0050871600000000, -0.0104073300000000 ] - [ -0.0180658600000000, -0.0020421700000000, -0.0030792500000000 ] - [ 0.0075130100000000, 0.0021501100000000, 0.0003106800000000 ] - [ 0.0003452900000000, -0.0000181000000000, -0.0000797700000000 ] - [ -0.0004615600000000, -0.0020365900000000, -0.0037622600000000 ] - [ -0.0003781500000000, 0.0000009700000000, -0.0001155700000000 ] - [ 0.0000182400000000, -0.0003690400000000, -0.0006424300000000 ] - [ 0.0000010100000000, 0.0017984800000000, 0.0027118200000000 ] - [ 0.0025223600000000, 0.0010339800000000, -0.0011181300000000 ] - [ 0.0000595900000000, -0.0000095900000000, -0.0000799300000000 ] - [ -0.0000040000000000, 0.0000512100000000, -0.0000282900000000 ] - [ -0.0000387200000000, 0.0000191500000000, -0.0000979200000000 ] - [ 0.0000007800000000, -0.0000373000000000, -0.0001033900000000 ] - [ 0.0000368300000000, 0.0000175300000000, -0.0000974500000000 ] - [ -0.0000676300000000, -0.0025672000000000, -0.0047964900000000 ] - [ 0.0003780700000000, 0.0001303500000000, -0.0002535800000000 ] - [ 0.0000001900000000, -0.0000111900000000, -0.0001047800000000 ] - [ -0.0000023600000000, 0.0000009700000000, -0.0001030000000000 ] - [ -0.0000608200000000, -0.0000055800000000, -0.0000775000000000 ] - [ -0.0028335800000000, -0.0002008500000000, 0.0009329400000000 ] - [ -0.0000061500000000, 0.0001599500000000, 0.0006742200000000 ] - [ 0.0027246400000000, -0.0003250400000000, 0.0008863800000000 ] - [ -0.0001931400000000, 0.0022977100000000, 0.0030824900000000 ] - [ -0.0000049300000000, -0.0002558000000000, -0.0007858400000000 ] - [ -0.0004124500000000, 0.0001456300000000, -0.0002403400000000 ] - [ 0.0000029500000000, -0.0000036900000000, -0.0000752200000000 ] - [ -0.0000022100000000, 0.0000035100000000, -0.0000832200000000 ] - [ -0.0000083000000000, 0.0000194000000000, -0.0000903400000000 ] - [ 0.0000015800000000, -0.0000118400000000, -0.0000525800000000 ] - [ 0.0000075800000000, 0.0000171600000000, -0.0000902500000000 ] - [ 0.0000006300000000, 0.0000016800000000, -0.0001075500000000 ] - [ 0.0000093400000000, 0.0000110600000000, -0.0000800700000000 ] - [ -0.0000005300000000, 0.0000045600000000, -0.0000502600000000 ] - [ -0.0000037800000000, -0.0000283000000000, -0.0001786800000000 ] - [ -0.0000021700000000, -0.0000004900000000, -0.0000748600000000 ] - [ 0.0000075000000000, 0.0000023800000000, -0.0000625200000000 ] - [ -0.0000016100000000, 0.0000013000000000, -0.0001359100000000 ] - [ -0.0000110600000000, 0.0000065100000000, -0.0000604400000000 ] - [ 0.0000016200000000, -0.0000102700000000, -0.0000603900000000 ] - [ -0.0000048200000000, -0.0000136800000000, -0.0000783700000000 ] - [ -0.0000281100000000, 0.0000164300000000, -0.0000858000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0035607200000000, 0.0020557900000000, 0.0085390500000000 ] - [ 0.0003328000000000, 0.0001921400000000, 0.0042389700000000 ] - [ 0.0000196600000000, 0.0000113500000000, 0.0040814000000000 ] - [ 0.0089424000000000, 0.0051629000000000, -0.0023758900000000 ] - [ 0.0009855000000000, 0.0005689800000000, -0.1733122700000000 ] - [ 0.0110473500000000, 0.0063781900000000, -0.0086355100000000 ] - [ -0.0155541900000000, 0.0091324100000000, -0.0597902800000000 ] - [ -0.0000591600000000, -0.0015563300000000, 0.0055925100000000 ] - [ 0.0001318000000000, -0.0180365300000000, -0.0597902800000000 ] - [ -0.0013774000000000, 0.0007269300000000, 0.0055925100000000 ] - [ 0.0001785000000000, 0.0001030600000000, 0.0040621100000000 ] - [ -0.0182508800000000, -0.0105371500000000, 0.0144288000000000 ] - [ 0.0002668000000000, 0.0001540400000000, 0.0059273100000000 ] - [ 0.0000058400000000, 0.0000033700000000, 0.0058686500000000 ] - [ -0.0001189000000000, -0.0000686400000000, 0.0049872500000000 ] - [ 0.0000528800000000, 0.0000305300000000, 0.0059591100000000 ] - [ -0.0000262300000000, 0.0001531100000000, 0.0050162000000000 ] - [ 0.0003124500000000, -0.0028304400000000, 0.0056238900000000 ] - [ 0.0001194800000000, -0.0000992700000000, 0.0050162000000000 ] - [ -0.0022950100000000, 0.0016858100000000, 0.0056238900000000 ] - [ -0.0002912800000000, -0.0001681700000000, 0.0031946000000000 ] - [ -0.0002382500000000, -0.0001375600000000, 0.0060245900000000 ] - [ 0.0077408800000000, 0.0044692000000000, 0.0113703700000000 ] - [ 0.0000374200000000, 0.0000216000000000, 0.0059136100000000 ] - [ -0.0001199600000000, -0.0000692600000000, 0.0049910200000000 ] - [ 0.0000037900000000, 0.0000021900000000, 0.0058644300000000 ] - [ -0.0000171000000000, 0.0001467200000000, 0.0050196500000000 ] - [ 0.0000167400000000, -0.0000098800000000, 0.0051109200000000 ] - [ 0.0001185200000000, -0.0000881700000000, 0.0050196500000000 ] - [ -0.0000001800000000, 0.0000194400000000, 0.0051109200000000 ] - [ -0.0000173400000000, -0.0000100100000000, 0.0051089200000000 ] - [ -0.0000022200000000, -0.0000012800000000, 0.0060982600000000 ] - [ -0.0000002300000000, -0.0000001400000000, 0.0058999300000000 ] - [ 0.0007653700000000, 0.0032403300000000, 0.0264390100000000 ] - [ 0.0031888900000000, -0.0009573300000000, 0.0264390100000000 ] - [ 0.0062344400000000, -0.0324214100000000, 0.0469994000000000 ] - [ -0.0249605400000000, 0.0216098900000000, 0.0469994000000000 ] - [ -0.0059769100000000, -0.0034507700000000, 0.0232057700000000 ] - [ 0.0003375800000000, 0.0001949000000000, -0.0046242900000000 ] - [ 0.0009213000000000, 0.0005319100000000, -0.0061921800000000 ] - [ 0.0154477900000000, 0.0089187800000000, 0.0491466400000000 ] - [ 0.0050085500000000, 0.0028916900000000, 0.0390781400000000 ] - [ 0.0025920700000000, 0.0014965300000000, 0.0221164900000000 ] - [ 0.0006054600000000, 0.0003495600000000, -0.0027989300000000 ] - [ -0.0013149300000000, -0.0007591800000000, -0.0034175900000000 ] - [ -0.0007586300000000, 0.0000858500000000, -0.0033548100000000 ] - [ -0.0003049700000000, -0.0006999200000000, -0.0033548100000000 ] - [ 0.0015751500000000, -0.0000679400000000, -0.0020400800000000 ] - [ 0.0007287300000000, 0.0013980900000000, -0.0020400800000000 ] - [ -0.0000877600000000, 0.0000814800000000, -0.0036713500000000 ] - [ 0.0000266800000000, -0.0001167500000000, -0.0036713500000000 ] - [ -0.0006497600000000, 0.0003679500000000, -0.0032504200000000 ] - [ -0.0000062300000000, -0.0007466800000000, -0.0032504200000000 ] - [ 0.0006478400000000, 0.0003740300000000, -0.0032387700000000 ] - [ -0.0009623700000000, -0.0005556200000000, -0.0013133400000000 ] - [ 0.0000155400000000, 0.0000089700000000, -0.0030165600000000 ] - [ -0.0000127200000000, -0.0000073500000000, -0.0034696800000000 ] - [ 0.0000034500000000, 0.0000019900000000, -0.0044477700000000 ] - [ 0.0001030000000000, 0.0000594700000000, -0.0037918600000000 ] - [ 0.0009694100000000, 0.0005596900000000, -0.0069711300000000 ] - [ 0.0005019800000000, 0.0002898200000000, -0.0046091900000000 ] - [ -0.0003910100000000, 0.0007937100000000, -0.0018174200000000 ] - [ 0.0004918700000000, -0.0007354800000000, -0.0018174200000000 ] - [ -0.0003934000000000, 0.0004156900000000, -0.0037320500000000 ] - [ 0.0001633000000000, -0.0005485400000000, -0.0037320500000000 ] - [ -0.0000867400000000, 0.0000458700000000, -0.0037058200000000 ] - [ -0.0000036500000000, -0.0000980500000000, -0.0037058200000000 ] - [ -0.0006507600000000, 0.0003891300000000, -0.0032408300000000 ] - [ 0.0000116200000000, -0.0007581400000000, -0.0032408300000000 ] - [ 0.0006607100000000, 0.0003814600000000, -0.0032927400000000 ] - [ 0.0000008500000000, 0.0000004900000000, -0.0044419000000000 ] - [ -0.0000111200000000, -0.0000064200000000, -0.0036487900000000 ] - [ 0.0000049100000000, 0.0000028300000000, -0.0034920500000000 ] - [ -0.0000246500000000, -0.0000142300000000, -0.0044256400000000 ] - [ 0.0000876900000000, 0.0000506300000000, -0.0036975300000000 ] - [ 0.0006692200000000, 0.0003863700000000, -0.0032224400000000 ] - [ -0.0000008200000000, -0.0000004700000000, -0.0043265200000000 ] - [ -0.0006720400000000, 0.0003891800000000, -0.0032195900000000 ] - [ 0.0000010200000000, -0.0007765900000000, -0.0032195900000000 ] - [ -0.0000023400000000, 0.0000033000000000, -0.0036503700000000 ] - [ 0.0000016900000000, -0.0000036700000000, -0.0036503700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0036166800000000, -0.0020880900000000, -0.0086339800000000 ] - [ -0.0002872600000000, -0.0001658500000000, -0.0042825100000000 ] - [ 0.0000191600000000, 0.0000110600000000, -0.0041314300000000 ] - [ -0.0090036200000000, -0.0051982400000000, 0.0022337200000000 ] - [ -0.0006440800000000, -0.0003718600000000, 0.1743459300000000 ] - [ -0.0110065100000000, -0.0063546100000000, 0.0087563000000000 ] - [ 0.0156025900000000, -0.0090926000000000, 0.0598032900000000 ] - [ 0.0000544700000000, 0.0015876200000000, -0.0056099000000000 ] - [ -0.0000731300000000, 0.0180585400000000, 0.0598032900000000 ] - [ 0.0014021500000000, -0.0007466400000000, -0.0056099000000000 ] - [ -0.0001777800000000, -0.0001026400000000, -0.0040612600000000 ] - [ 0.0184808200000000, 0.0106699100000000, -0.0145410100000000 ] - [ -0.0002704700000000, -0.0001561600000000, -0.0059570000000000 ] - [ -0.0000054400000000, -0.0000031400000000, -0.0058420500000000 ] - [ 0.0001247500000000, 0.0000720200000000, -0.0049897700000000 ] - [ -0.0000510400000000, -0.0000294700000000, -0.0059302100000000 ] - [ 0.0000251700000000, -0.0001603900000000, -0.0050183400000000 ] - [ -0.0003113300000000, 0.0027736900000000, -0.0056449400000000 ] - [ -0.0001263200000000, 0.0001020000000000, -0.0050183400000000 ] - [ 0.0022464200000000, -0.0016564600000000, -0.0056449400000000 ] - [ 0.0002897300000000, 0.0001672800000000, -0.0032469600000000 ] - [ 0.0002333100000000, 0.0001347000000000, -0.0060009500000000 ] - [ -0.0075631400000000, -0.0043665800000000, -0.0114045000000000 ] - [ -0.0000388300000000, -0.0000224200000000, -0.0058967500000000 ] - [ 0.0001246600000000, 0.0000719700000000, -0.0049856300000000 ] - [ -0.0000044900000000, -0.0000025900000000, -0.0058297500000000 ] - [ 0.0000165600000000, -0.0001541700000000, -0.0050147600000000 ] - [ -0.0000170100000000, 0.0000112300000000, -0.0051263700000000 ] - [ -0.0001252400000000, 0.0000914300000000, -0.0050147600000000 ] - [ 0.0000012200000000, -0.0000203500000000, -0.0051263700000000 ] - [ 0.0000164600000000, 0.0000095000000000, -0.0051239000000000 ] - [ 0.0000021400000000, 0.0000012300000000, -0.0060706700000000 ] - [ -0.0000018300000000, -0.0000010500000000, -0.0059294700000000 ] - [ -0.0007089900000000, -0.0026134900000000, -0.0270463500000000 ] - [ -0.0026178400000000, 0.0006927400000000, -0.0270463500000000 ] - [ -0.0061909200000000, 0.0313002300000000, -0.0466976100000000 ] - [ 0.0240113400000000, -0.0210116100000000, -0.0466976100000000 ] - [ 0.0060278400000000, 0.0034801700000000, -0.0232378200000000 ] - [ -0.0003429600000000, -0.0001980100000000, 0.0046318300000000 ] - [ -0.0009196300000000, -0.0005309500000000, 0.0062521300000000 ] - [ -0.0164789900000000, -0.0095141500000000, -0.0497745100000000 ] - [ -0.0044245000000000, -0.0025544900000000, -0.0386261300000000 ] - [ -0.0026254000000000, -0.0015157700000000, -0.0221176400000000 ] - [ -0.0006204900000000, -0.0003582400000000, 0.0028195600000000 ] - [ 0.0013053200000000, 0.0007536300000000, 0.0033311700000000 ] - [ 0.0007688200000000, -0.0000814100000000, 0.0033841900000000 ] - [ 0.0003139100000000, 0.0007065200000000, 0.0033841900000000 ] - [ -0.0015781300000000, 0.0000114600000000, 0.0020249800000000 ] - [ -0.0007791400000000, -0.0013724300000000, 0.0020249800000000 ] - [ 0.0001050300000000, -0.0000947200000000, 0.0036965900000000 ] - [ -0.0000295100000000, 0.0001383100000000, 0.0036965900000000 ] - [ 0.0006190900000000, -0.0003500000000000, 0.0032138000000000 ] - [ 0.0000064300000000, 0.0007111500000000, 0.0032138000000000 ] - [ -0.0006166200000000, -0.0003560100000000, 0.0032021900000000 ] - [ 0.0009727900000000, 0.0005616400000000, 0.0013818700000000 ] - [ 0.0000102200000000, 0.0000059000000000, 0.0030420900000000 ] - [ 0.0000125500000000, 0.0000072400000000, 0.0035114800000000 ] - [ -0.0000085200000000, -0.0000049200000000, 0.0044262000000000 ] - [ -0.0001213100000000, -0.0000700400000000, 0.0038162400000000 ] - [ -0.0009877300000000, -0.0005702600000000, 0.0069221100000000 ] - [ -0.0004916600000000, -0.0002838600000000, 0.0045534600000000 ] - [ 0.0004139400000000, -0.0008126200000000, 0.0018890700000000 ] - [ -0.0004967800000000, 0.0007647900000000, 0.0018890700000000 ] - [ 0.0003789700000000, -0.0004560300000000, 0.0037419400000000 ] - [ -0.0002054500000000, 0.0005562100000000, 0.0037419400000000 ] - [ 0.0001051400000000, -0.0000593200000000, 0.0037311800000000 ] - [ 0.0000011900000000, 0.0001207100000000, 0.0037311800000000 ] - [ 0.0006159400000000, -0.0003686200000000, 0.0031964000000000 ] - [ -0.0000112600000000, 0.0007177300000000, 0.0031964000000000 ] - [ -0.0006240300000000, -0.0003602800000000, 0.0032483800000000 ] - [ 0.0000017600000000, 0.0000010200000000, 0.0044371800000000 ] - [ 0.0000343700000000, 0.0000198400000000, 0.0036642600000000 ] - [ -0.0000050800000000, -0.0000029300000000, 0.0035368000000000 ] - [ 0.0000200700000000, 0.0000115900000000, 0.0044027500000000 ] - [ -0.0001053700000000, -0.0000608400000000, 0.0037241200000000 ] - [ -0.0006872500000000, -0.0003967800000000, 0.0032472300000000 ] - [ -0.0000002600000000, -0.0000001500000000, 0.0042618400000000 ] - [ 0.0006843200000000, -0.0003944000000000, 0.0032484500000000 ] - [ 0.0000005900000000, 0.0007898400000000, 0.0032484500000000 ] - [ -0.0000028800000000, -0.0000495600000000, 0.0036609100000000 ] - [ -0.0000443600000000, 0.0000222900000000, 0.0036609100000000 ]- atom: 6 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0100614700000000, 0.0000784800000000, -0.0000729900000000 ] - [ -0.0000300000000000, -0.0000220700000000, -0.0000299300000000 ] - [ 0.0000378700000000, -0.0000214900000000, -0.0000286700000000 ] - [ -0.0080455900000000, -0.0000040500000000, -0.0000330700000000 ] - [ 0.0001790100000000, -0.0215739100000000, 0.0110450600000000 ] - [ -0.1904873100000000, 0.0027478800000000, -0.0017110100000000 ] - [ 0.0374988300000000, -0.0000713200000000, 0.0001170100000000 ] - [ 0.0001633800000000, 0.0006944900000000, -0.0044805000000000 ] - [ 0.0000047100000000, 0.0216190000000000, -0.0110087300000000 ] - [ 0.0014466200000000, -0.0000447300000000, 0.0000250000000000 ] - [ 0.0003158800000000, -0.0006991800000000, 0.0044284800000000 ] - [ 0.0345398300000000, -0.0001646900000000, 0.0000829100000000 ] - [ -0.0008560400000000, 0.0000071800000000, -0.0000233700000000 ] - [ -0.0000008400000000, 0.0000002200000000, 0.0000078200000000 ] - [ 0.0000024200000000, -0.0000015600000000, -0.0000013000000000 ] - [ -0.0000097400000000, -0.0000006000000000, 0.0000083100000000 ] - [ 0.0000055200000000, -0.0000033600000000, -0.0000053500000000 ] - [ -0.0000089300000000, 0.0002599200000000, -0.0004081500000000 ] - [ -0.0000036900000000, 0.0000054800000000, -0.0000095300000000 ] - [ 0.0004422300000000, -0.0000016900000000, -0.0000171000000000 ] - [ -0.0000038800000000, -0.0002580900000000, 0.0003749900000000 ] - [ 0.0000589500000000, 0.0000007000000000, 0.0000071200000000 ] - [ -0.0008786200000000, 0.0000018000000000, -0.0000270400000000 ] - [ -0.0000023400000000, 0.0000015700000000, -0.0000009600000000 ] - [ 0.0000037700000000, -0.0000166100000000, 0.0000500000000000 ] - [ -0.0000109000000000, 0.0000000900000000, 0.0000119900000000 ] - [ 0.0000327000000000, -0.0000033700000000, -0.0000011500000000 ] - [ -0.0000012800000000, 0.0000008600000000, -0.0000128000000000 ] - [ -0.0000035300000000, 0.0000209400000000, -0.0000538700000000 ] - [ 0.0000012400000000, 0.0000008200000000, -0.0000118600000000 ] - [ 0.0000002200000000, -0.0000011400000000, -0.0000113500000000 ] - [ 0.0000059300000000, 0.0000002000000000, 0.0000084000000000 ] - [ -0.0000025200000000, 0.0000011900000000, -0.0000193900000000 ] - [ 0.0531114500000000, -0.0241811400000000, 0.0121219600000000 ] - [ 0.0115359900000000, -0.0001989800000000, -0.0000388200000000 ] - [ 0.0000770000000000, 0.0041527400000000, 0.0055731200000000 ] - [ 0.0073043800000000, -0.0000420200000000, -0.0000351000000000 ] - [ 0.0001705700000000, -0.0041385200000000, -0.0056568700000000 ] - [ -0.0000778200000000, 0.0000107900000000, 0.0000214500000000 ] - [ -0.0016257200000000, 0.0045009000000000, 0.0030735400000000 ] - [ -0.0061654200000000, -0.0000649300000000, -0.0000343000000000 ] - [ -0.0069449900000000, 0.0000069000000000, 0.0000350600000000 ] - [ 0.0495988300000000, 0.0218163400000000, -0.0106901700000000 ] - [ 0.0007733800000000, 0.0004559100000000, -0.0014382700000000 ] - [ 0.0181264200000000, -0.0000068500000000, 0.0002160500000000 ] - [ 0.0007504900000000, -0.0004635600000000, 0.0014667700000000 ] - [ -0.0000343600000000, -0.0000083700000000, 0.0000021500000000 ] - [ -0.0093939800000000, 0.0000175400000000, 0.0000812200000000 ] - [ -0.0016619000000000, -0.0044473900000000, -0.0030536600000000 ] - [ 0.0000090400000000, -0.0000102200000000, 0.0000032400000000 ] - [ -0.0000115400000000, 0.0000115400000000, 0.0000154300000000 ] - [ -0.0000173300000000, 0.0000105500000000, -0.0000153100000000 ] - [ 0.0000020300000000, -0.0000145600000000, -0.0000152800000000 ] - [ 0.0000157300000000, 0.0000076300000000, -0.0000177800000000 ] - [ 0.0006286900000000, 0.0000034600000000, 0.0000080600000000 ] - [ -0.0000098100000000, -0.0000345100000000, -0.0000966800000000 ] - [ 0.0000037200000000, 0.0000001500000000, 0.0000251100000000 ] - [ -0.0000036700000000, -0.0000018200000000, -0.0000066700000000 ] - [ -0.0000137100000000, 0.0000005300000000, 0.0000302000000000 ] - [ -0.0001070500000000, 0.0001281800000000, 0.0006391500000000 ] - [ -0.0000908600000000, 0.0000009700000000, -0.0000224000000000 ] - [ -0.0000909000000000, -0.0001415900000000, -0.0005947900000000 ] - [ -0.0003327400000000, 0.0000107900000000, 0.0000235100000000 ] - [ 0.0000552800000000, -0.0000156400000000, 0.0000112400000000 ] - [ -0.0000518100000000, 0.0000650500000000, 0.0001107800000000 ] - [ 0.0000115200000000, -0.0000055200000000, 0.0000308100000000 ] - [ 0.0000000900000000, 0.0000108400000000, 0.0000155800000000 ] - [ -0.0000268100000000, -0.0000202600000000, -0.0000599300000000 ] - [ -0.0000613100000000, -0.0000166800000000, -0.0000183000000000 ] - [ 0.0000094700000000, 0.0000408600000000, 0.0000192000000000 ] - [ 0.0000005800000000, 0.0000019400000000, 0.0000022300000000 ] - [ 0.0000098200000000, 0.0000117900000000, 0.0000111600000000 ] - [ -0.0000069200000000, 0.0000008000000000, 0.0000265000000000 ] - [ 0.0001268800000000, -0.0000029900000000, -0.0000098200000000 ] - [ -0.0000102500000000, -0.0000047100000000, 0.0000033100000000 ] - [ -0.0000083700000000, -0.0000068000000000, 0.0000162200000000 ] - [ -0.0000003400000000, 0.0000013300000000, -0.0000289900000000 ] - [ 0.0000049300000000, -0.0000028300000000, 0.0000187100000000 ] - [ 0.0000015900000000, 0.0000082300000000, 0.0000182600000000 ] - [ -0.0000062100000000, -0.0000148500000000, 0.0000110700000000 ] - [ -0.0000293900000000, 0.0000160500000000, 0.0000031000000000 ]- atom: 6 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0211211100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047781300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047546700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0206731500000000 ] - [ 0.0033828500000000, 0.0019530900000000, -0.0088666700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2155900400000000 ] - [ 0.0000000000000000, -0.0039061800000000, -0.0088666700000000 ] - [ -0.0156605800000000, 0.0090416400000000, 0.0129874900000000 ] - [ -0.0033828500000000, 0.0019530900000000, -0.0088666700000000 ] - [ 0.0000000000000000, -0.0180832800000000, 0.0129874900000000 ] - [ 0.0156605800000000, 0.0090416400000000, 0.0129874900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0502456800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055383800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068507000000000 ] - [ -0.0001348600000000, -0.0000778600000000, 0.0058500900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068073600000000 ] - [ 0.0000000000000000, 0.0001557300000000, 0.0058500900000000 ] - [ -0.0001515600000000, 0.0000875000000000, 0.0061722200000000 ] - [ 0.0001348600000000, -0.0000778600000000, 0.0058500900000000 ] - [ 0.0000000000000000, -0.0001750000000000, 0.0061722200000000 ] - [ 0.0001515600000000, 0.0000875000000000, 0.0061722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071428900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040101700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056021100000000 ] - [ 0.0000747200000000, 0.0000431400000000, 0.0059513500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068117600000000 ] - [ 0.0000000000000000, -0.0000862800000000, 0.0059513500000000 ] - [ 0.0000162800000000, -0.0000094000000000, 0.0059694800000000 ] - [ -0.0000747200000000, 0.0000431400000000, 0.0059513500000000 ] - [ 0.0000000000000000, 0.0000188000000000, 0.0059694800000000 ] - [ -0.0000162800000000, -0.0000094000000000, 0.0059694800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071350500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068880400000000 ] - [ 0.0203489900000000, -0.0117485000000000, 0.0383123100000000 ] - [ 0.0000000000000000, 0.0234969900000000, 0.0383123100000000 ] - [ 0.0054381500000000, -0.0031397200000000, -0.0016590200000000 ] - [ 0.0000000000000000, 0.0062794300000000, -0.0016590200000000 ] - [ -0.0054381500000000, -0.0031397200000000, -0.0016590200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008429300000000 ] - [ 0.0017649200000000, 0.0010189800000000, 0.0117658700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170319600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050216600000000 ] - [ -0.0203489900000000, -0.0117485000000000, 0.0383123100000000 ] - [ 0.0044400800000000, 0.0025634800000000, -0.0057665300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1022212800000000 ] - [ -0.0044400800000000, 0.0025634800000000, -0.0057665300000000 ] - [ 0.0000000000000000, -0.0051269600000000, -0.0057665300000000 ] - [ 0.0000000000000000, -0.0020379500000000, 0.0117658700000000 ] - [ -0.0017649200000000, 0.0010189800000000, 0.0117658700000000 ] - [ -0.0000975000000000, 0.0000562900000000, -0.0043259200000000 ] - [ 0.0000000000000000, -0.0001125900000000, -0.0043259200000000 ] - [ -0.0007558900000000, 0.0004364200000000, -0.0037898400000000 ] - [ 0.0000000000000000, -0.0008728300000000, -0.0037898400000000 ] - [ 0.0007558900000000, 0.0004364200000000, -0.0037898400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055302800000000 ] - [ 0.0000094500000000, 0.0000054600000000, -0.0043084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040854500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051840600000000 ] - [ 0.0000975000000000, 0.0000562900000000, -0.0043259200000000 ] - [ 0.0003110800000000, 0.0001796000000000, -0.0035502700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049060100000000 ] - [ -0.0003110800000000, 0.0001796000000000, -0.0035502700000000 ] - [ 0.0000000000000000, -0.0003592100000000, -0.0035502700000000 ] - [ 0.0000000000000000, -0.0000109100000000, -0.0043084200000000 ] - [ -0.0000094500000000, 0.0000054600000000, -0.0043084200000000 ] - [ -0.0001519600000000, 0.0000877300000000, -0.0043579400000000 ] - [ 0.0000000000000000, -0.0001754600000000, -0.0043579400000000 ] - [ -0.0005861000000000, 0.0003383800000000, -0.0035867700000000 ] - [ 0.0000000000000000, -0.0006767700000000, -0.0035867700000000 ] - [ 0.0005861000000000, 0.0003383800000000, -0.0035867700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051869600000000 ] - [ -0.0000133000000000, -0.0000076800000000, -0.0042596700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039949000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058452200000000 ] - [ 0.0001519600000000, 0.0000877300000000, -0.0043579400000000 ] - [ 0.0007856700000000, 0.0004536100000000, -0.0037648800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050533000000000 ] - [ -0.0007856700000000, 0.0004536100000000, -0.0037648800000000 ] - [ 0.0000000000000000, -0.0009072100000000, -0.0037648800000000 ] - [ 0.0000000000000000, 0.0000153600000000, -0.0042596700000000 ] - [ 0.0000133000000000, -0.0000076800000000, -0.0042596700000000 ]- atom: 6 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0211993200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048177300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047971800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0204064700000000 ] - [ -0.0032748900000000, -0.0018907600000000, 0.0085250800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2245324700000000 ] - [ 0.0000000000000000, 0.0037815200000000, 0.0085250800000000 ] - [ 0.0157008100000000, -0.0090648700000000, -0.0131135000000000 ] - [ 0.0032748900000000, -0.0018907600000000, 0.0085250800000000 ] - [ 0.0000000000000000, 0.0181297400000000, -0.0131135000000000 ] - [ -0.0157008100000000, -0.0090648700000000, -0.0131135000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0505396300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055614200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068141100000000 ] - [ 0.0001412000000000, 0.0000815200000000, -0.0058440500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067713300000000 ] - [ 0.0000000000000000, -0.0001630500000000, -0.0058440500000000 ] - [ 0.0001476300000000, -0.0000852400000000, -0.0061862800000000 ] - [ -0.0001412000000000, 0.0000815200000000, -0.0058440500000000 ] - [ 0.0000000000000000, 0.0001704700000000, -0.0061862800000000 ] - [ -0.0001476300000000, -0.0000852400000000, -0.0061862800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071074000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040806100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055736800000000 ] - [ -0.0000690500000000, -0.0000398700000000, -0.0059383600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067678200000000 ] - [ 0.0000000000000000, 0.0000797400000000, -0.0059383600000000 ] - [ -0.0000165600000000, 0.0000095600000000, -0.0059762000000000 ] - [ 0.0000690500000000, -0.0000398700000000, -0.0059383600000000 ] - [ 0.0000000000000000, -0.0000191200000000, -0.0059762000000000 ] - [ 0.0000165600000000, 0.0000095600000000, -0.0059762000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070975100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069085400000000 ] - [ -0.0201283900000000, 0.0116211300000000, -0.0384596600000000 ] - [ 0.0000000000000000, -0.0232422600000000, -0.0384596600000000 ] - [ -0.0053662200000000, 0.0030981900000000, 0.0016512100000000 ] - [ 0.0000000000000000, -0.0061963800000000, 0.0016512100000000 ] - [ 0.0053662200000000, 0.0030981900000000, 0.0016512100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008325600000000 ] - [ -0.0017460500000000, -0.0010080800000000, -0.0118149000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0168311600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048829100000000 ] - [ 0.0201283900000000, 0.0116211300000000, -0.0384596600000000 ] - [ -0.0044424300000000, -0.0025648400000000, 0.0057855800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1101023600000000 ] - [ 0.0044424300000000, -0.0025648400000000, 0.0057855800000000 ] - [ 0.0000000000000000, 0.0051296700000000, 0.0057855800000000 ] - [ 0.0000000000000000, 0.0020161700000000, -0.0118149000000000 ] - [ 0.0017460500000000, -0.0010080800000000, -0.0118149000000000 ] - [ 0.0001146400000000, -0.0000661800000000, 0.0043444300000000 ] - [ 0.0000000000000000, 0.0001323700000000, 0.0043444300000000 ] - [ 0.0007240900000000, -0.0004180500000000, 0.0037493200000000 ] - [ 0.0000000000000000, 0.0008361100000000, 0.0037493200000000 ] - [ -0.0007240900000000, -0.0004180500000000, 0.0037493200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055286000000000 ] - [ 0.0000244500000000, 0.0000141100000000, 0.0043154600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051563600000000 ] - [ -0.0001146400000000, -0.0000661800000000, 0.0043444300000000 ] - [ -0.0003327300000000, -0.0001921000000000, 0.0035810600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048515900000000 ] - [ 0.0003327300000000, -0.0001921000000000, 0.0035810600000000 ] - [ 0.0000000000000000, 0.0003842100000000, 0.0035810600000000 ] - [ 0.0000000000000000, -0.0000282300000000, 0.0043154600000000 ] - [ -0.0000244500000000, 0.0000141100000000, 0.0043154600000000 ] - [ 0.0001690200000000, -0.0000975800000000, 0.0043770500000000 ] - [ 0.0000000000000000, 0.0001951700000000, 0.0043770500000000 ] - [ 0.0005497200000000, -0.0003173800000000, 0.0035386700000000 ] - [ 0.0000000000000000, 0.0006347600000000, 0.0035386700000000 ] - [ -0.0005497200000000, -0.0003173800000000, 0.0035386700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051725300000000 ] - [ 0.0000439200000000, 0.0000253500000000, 0.0042673900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040304600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058148600000000 ] - [ -0.0001690200000000, -0.0000975800000000, 0.0043770500000000 ] - [ -0.0007981300000000, -0.0004608000000000, 0.0037838000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049841400000000 ] - [ 0.0007981300000000, -0.0004608000000000, 0.0037838000000000 ] - [ 0.0000000000000000, 0.0009216000000000, 0.0037838000000000 ] - [ 0.0000000000000000, -0.0000507100000000, 0.0042673900000000 ] - [ -0.0000439200000000, 0.0000253500000000, 0.0042673900000000 ]- atom: 8 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010859200000000, 0.0144003900000000, -0.0022621300000000 ] - [ 0.0000386500000000, -0.0000194100000000, -0.0000113500000000 ] - [ 0.0000378100000000, -0.0000112400000000, -0.0001549000000000 ] - [ -0.0000125800000000, 0.0002663800000000, 0.0000212300000000 ] - [ 0.0018807300000000, -0.0000855700000000, -0.0000561400000000 ] - [ 0.0002241300000000, 0.0007031000000000, -0.0156617500000000 ] - [ 0.0000483900000000, -0.0010307400000000, 0.0013350400000000 ] - [ -0.2169921800000000, 0.0019505200000000, -0.0292997400000000 ] - [ -0.0018989500000000, -0.0000283900000000, -0.0001754200000000 ] - [ 0.0076536300000000, -0.0472587100000000, 0.0148991300000000 ] - [ 0.0917856700000000, -0.0013470700000000, -0.0004634700000000 ] - [ 0.0042075100000000, -0.0171617100000000, 0.0198801600000000 ] - [ 0.0024750800000000, 0.0251191300000000, 0.0025411700000000 ] - [ 0.0000001200000000, 0.0000002300000000, 0.0000266300000000 ] - [ 0.0000027700000000, 0.0000018800000000, 0.0000134700000000 ] - [ 0.0000008400000000, -0.0000005200000000, 0.0000268700000000 ] - [ -0.0000010000000000, -0.0000036100000000, 0.0000142200000000 ] - [ -0.0000355100000000, 0.0000051600000000, 0.0000061800000000 ] - [ -0.0000043600000000, 0.0000017400000000, 0.0000134300000000 ] - [ 0.0000011300000000, -0.0000228500000000, 0.0000318400000000 ] - [ 0.0000337300000000, 0.0000028100000000, 0.0000079000000000 ] - [ -0.0000006900000000, -0.0000014900000000, 0.0000318200000000 ] - [ -0.0000033500000000, 0.0000284200000000, -0.0001744400000000 ] - [ 0.0004739400000000, 0.0000263500000000, -0.0168215200000000 ] - [ 0.0021685800000000, 0.0002502400000000, 0.0003167100000000 ] - [ -0.0000074700000000, 0.0002583400000000, -0.0001355500000000 ] - [ 0.0000392100000000, -0.0015561900000000, 0.0025821500000000 ] - [ -0.0000354000000000, 0.0000050400000000, 0.0000068700000000 ] - [ -0.0021788200000000, 0.0003035000000000, 0.0002858400000000 ] - [ 0.0000008000000000, -0.0000216500000000, 0.0000243000000000 ] - [ 0.0000328800000000, 0.0000025400000000, 0.0000077800000000 ] - [ 0.0000027200000000, -0.0001516300000000, 0.0001674000000000 ] - [ -0.0000023000000000, 0.0000049100000000, -0.0000002200000000 ] - [ 0.0037707300000000, 0.0000231800000000, -0.0008469000000000 ] - [ 0.0000445800000000, 0.0029229800000000, 0.0033480500000000 ] - [ -0.0003383100000000, -0.0000266300000000, -0.0000826200000000 ] - [ 0.0000012400000000, -0.0002780100000000, -0.0006614900000000 ] - [ 0.0003544900000000, -0.0000348200000000, -0.0001172000000000 ] - [ 0.0176351600000000, -0.0017518400000000, -0.0038925800000000 ] - [ 0.0175869700000000, 0.0027048600000000, -0.0004758100000000 ] - [ 0.0001912900000000, -0.0011166700000000, -0.0024289900000000 ] - [ -0.0000137300000000, 0.0002141900000000, 0.0007292900000000 ] - [ -0.0040145400000000, 0.0001540000000000, -0.0007792800000000 ] - [ 0.0157050000000000, -0.0022585200000000, -0.0022794100000000 ] - [ 0.0081549200000000, 0.0040269400000000, 0.0067828200000000 ] - [ -0.0065937300000000, -0.0012035100000000, -0.0007659600000000 ] - [ 0.0420563300000000, 0.0117188000000000, 0.0183272600000000 ] - [ 0.0226822500000000, 0.0058903000000000, 0.0063365800000000 ] - [ -0.0085645800000000, 0.0047320400000000, -0.0008490000000000 ] - [ 0.0000114000000000, -0.0000063600000000, 0.0000025100000000 ] - [ -0.0000030200000000, 0.0000119500000000, 0.0000021500000000 ] - [ -0.0000194700000000, 0.0000109300000000, -0.0000294100000000 ] - [ 0.0000004800000000, -0.0000166000000000, -0.0000274800000000 ] - [ 0.0000172100000000, 0.0000094500000000, -0.0000287300000000 ] - [ 0.0000010200000000, -0.0000245700000000, -0.0000738300000000 ] - [ 0.0000174300000000, 0.0000143400000000, -0.0000062500000000 ] - [ -0.0000002400000000, 0.0000001100000000, 0.0000122000000000 ] - [ -0.0000024800000000, -0.0000021200000000, -0.0000249100000000 ] - [ -0.0000123400000000, -0.0000033000000000, 0.0000027900000000 ] - [ -0.0000382900000000, -0.0000110000000000, 0.0000194100000000 ] - [ -0.0000014800000000, 0.0000039900000000, -0.0000278800000000 ] - [ 0.0000346800000000, -0.0000069300000000, 0.0000192500000000 ] - [ 0.0000019900000000, 0.0000374800000000, 0.0000580100000000 ] - [ -0.0000055300000000, -0.0000200100000000, -0.0000120200000000 ] - [ -0.0000378100000000, 0.0000199600000000, -0.0000116700000000 ] - [ -0.0003799300000000, 0.0001148100000000, -0.0000703200000000 ] - [ 0.0000056900000000, -0.0003012500000000, -0.0006193300000000 ] - [ 0.0028793400000000, -0.0001920200000000, 0.0009842900000000 ] - [ 0.0001788800000000, 0.0023275300000000, 0.0033754200000000 ] - [ -0.0028393700000000, -0.0003070400000000, 0.0011003400000000 ] - [ 0.0000003100000000, 0.0000050200000000, -0.0000033500000000 ] - [ -0.0000203700000000, 0.0000207200000000, -0.0000072500000000 ] - [ -0.0000143400000000, 0.0002322600000000, 0.0008101100000000 ] - [ 0.0001630200000000, -0.0023843000000000, -0.0046500400000000 ] - [ 0.0003910700000000, 0.0001129800000000, -0.0000801200000000 ] - [ 0.0000007400000000, -0.0000046300000000, 0.0000029600000000 ] - [ -0.0000011400000000, -0.0000212700000000, -0.0001174200000000 ] - [ -0.0000043500000000, -0.0000005400000000, 0.0000054500000000 ] - [ 0.0000015800000000, -0.0000015500000000, -0.0000022300000000 ] - [ -0.0000052400000000, 0.0000088300000000, 0.0000438800000000 ] - [ 0.0000008500000000, 0.0000259200000000, -0.0000148300000000 ]- atom: 8 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009555400000000, -0.0144709300000000, 0.0022406400000000 ] - [ 0.0000391700000000, -0.0000246000000000, -0.0000397400000000 ] - [ 0.0000385200000000, -0.0000317400000000, 0.0001009900000000 ] - [ 0.0000114100000000, -0.0002647100000000, -0.0000085400000000 ] - [ -0.0018750400000000, 0.0000863100000000, 0.0000576700000000 ] - [ -0.0002570300000000, -0.0006892300000000, 0.0157002000000000 ] - [ -0.0000472100000000, 0.0010252400000000, -0.0013303800000000 ] - [ 0.2174962900000000, -0.0005103400000000, 0.0297676500000000 ] - [ 0.0018917500000000, 0.0000320000000000, 0.0001811700000000 ] - [ -0.0076175800000000, 0.0473010600000000, -0.0149074000000000 ] - [ -0.0918659700000000, 0.0012998900000000, 0.0004543600000000 ] - [ -0.0042977600000000, 0.0171232100000000, -0.0197411500000000 ] - [ -0.0026373600000000, -0.0250884700000000, -0.0026342400000000 ] - [ 0.0000000500000000, 0.0000003000000000, -0.0000069900000000 ] - [ 0.0000023900000000, 0.0000021600000000, -0.0000203300000000 ] - [ 0.0000007600000000, -0.0000006600000000, -0.0000055900000000 ] - [ -0.0000001600000000, -0.0000030000000000, -0.0000209100000000 ] - [ 0.0000321600000000, -0.0000032200000000, -0.0000374300000000 ] - [ -0.0000026100000000, 0.0000018500000000, -0.0000203500000000 ] - [ 0.0000009000000000, 0.0000223400000000, -0.0000627300000000 ] - [ -0.0000318200000000, -0.0000039700000000, -0.0000385800000000 ] - [ -0.0000009400000000, 0.0000028000000000, -0.0000137100000000 ] - [ -0.0000005200000000, -0.0000261100000000, 0.0001386200000000 ] - [ -0.0004607700000000, -0.0000382300000000, 0.0168189000000000 ] - [ -0.0021634600000000, -0.0002491700000000, -0.0003069200000000 ] - [ 0.0000049300000000, -0.0002580300000000, 0.0001638100000000 ] - [ -0.0000360200000000, 0.0015493700000000, -0.0025826000000000 ] - [ 0.0000323600000000, -0.0000033800000000, -0.0000278000000000 ] - [ 0.0021697200000000, -0.0002963800000000, -0.0002951600000000 ] - [ 0.0000013300000000, 0.0000232900000000, -0.0000443100000000 ] - [ -0.0000327400000000, -0.0000049200000000, -0.0000277200000000 ] - [ -0.0000023300000000, 0.0001520300000000, -0.0001466300000000 ] - [ -0.0000017700000000, -0.0000025000000000, -0.0000345500000000 ] - [ -0.0037427000000000, -0.0000212700000000, 0.0008618100000000 ] - [ -0.0000282500000000, -0.0029007700000000, -0.0033238300000000 ] - [ 0.0002976200000000, 0.0000495500000000, 0.0000363300000000 ] - [ 0.0000001500000000, 0.0002429700000000, 0.0006200300000000 ] - [ -0.0003185300000000, 0.0000549900000000, 0.0000752500000000 ] - [ -0.0162481400000000, 0.0009908500000000, 0.0029277700000000 ] - [ -0.0175673800000000, -0.0024680700000000, 0.0003180600000000 ] - [ -0.0002010300000000, 0.0011177700000000, 0.0024781700000000 ] - [ 0.0000077500000000, -0.0002180800000000, -0.0007460300000000 ] - [ 0.0039932100000000, -0.0001822600000000, 0.0008139900000000 ] - [ -0.0157020900000000, 0.0018049300000000, 0.0025642300000000 ] - [ -0.0091525300000000, -0.0035511000000000, -0.0061501900000000 ] - [ 0.0066099100000000, 0.0011086000000000, 0.0008135900000000 ] - [ -0.0444378000000000, -0.0132615700000000, -0.0199729000000000 ] - [ -0.0210128700000000, -0.0052194300000000, -0.0050140900000000 ] - [ 0.0085204500000000, -0.0046301200000000, 0.0008363400000000 ] - [ 0.0000108900000000, -0.0000065700000000, 0.0000279000000000 ] - [ -0.0000028300000000, 0.0000115200000000, 0.0000260500000000 ] - [ -0.0000159300000000, 0.0000087400000000, -0.0000075100000000 ] - [ 0.0000006300000000, -0.0000127200000000, -0.0000062000000000 ] - [ 0.0000140200000000, 0.0000072100000000, -0.0000067400000000 ] - [ -0.0000021000000000, 0.0000297900000000, 0.0000942900000000 ] - [ 0.0000049500000000, 0.0000114600000000, 0.0000236400000000 ] - [ -0.0000000900000000, 0.0000002100000000, 0.0000364200000000 ] - [ -0.0000022900000000, -0.0000015500000000, 0.0000071500000000 ] - [ -0.0000115300000000, -0.0000035400000000, 0.0000280900000000 ] - [ 0.0000207300000000, -0.0000046900000000, 0.0000191800000000 ] - [ -0.0000010900000000, -0.0000022200000000, -0.0000222200000000 ] - [ -0.0000236800000000, 0.0000003700000000, 0.0000227100000000 ] - [ 0.0000025500000000, -0.0000186800000000, -0.0000156600000000 ] - [ -0.0000057000000000, -0.0000122400000000, 0.0000317300000000 ] - [ -0.0000250900000000, 0.0000166600000000, 0.0000175300000000 ] - [ 0.0004025500000000, -0.0001283900000000, 0.0001040000000000 ] - [ -0.0000103200000000, 0.0003237800000000, 0.0006474700000000 ] - [ -0.0029182900000000, 0.0002052800000000, -0.0010328100000000 ] - [ -0.0001941000000000, -0.0023615400000000, -0.0034140200000000 ] - [ 0.0028743100000000, 0.0003415600000000, -0.0011434300000000 ] - [ 0.0000007400000000, -0.0000010800000000, 0.0000052400000000 ] - [ 0.0000418300000000, 0.0000027600000000, 0.0000248100000000 ] - [ 0.0000127300000000, -0.0002305100000000, -0.0007591700000000 ] - [ -0.0001436800000000, 0.0023797700000000, 0.0046277000000000 ] - [ -0.0004130300000000, -0.0001205600000000, 0.0001089700000000 ] - [ -0.0000176000000000, -0.0000090700000000, 0.0000279500000000 ] - [ -0.0000018200000000, 0.0000238800000000, 0.0000555300000000 ] - [ 0.0000141500000000, -0.0000051000000000, 0.0000300600000000 ] - [ 0.0000015900000000, 0.0000180100000000, 0.0000369700000000 ] - [ -0.0000049000000000, -0.0000398600000000, -0.0000247700000000 ] - [ -0.0000604900000000, 0.0000080900000000, 0.0000203500000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0055577000000000, 0.0032087400000000, -0.0080750900000000 ] - [ 0.0000362600000000, -0.0000209300000000, 0.0041641200000000 ] - [ 0.0000125800000000, -0.0000072700000000, 0.0042391500000000 ] - [ -0.0002524200000000, 0.0001457300000000, 0.0059935300000000 ] - [ -0.0000289400000000, -0.0015700700000000, 0.0056035500000000 ] - [ -0.0045218900000000, 0.0026107100000000, 0.0130796600000000 ] - [ 0.0013452500000000, 0.0008101000000000, 0.0056035500000000 ] - [ -0.0298418600000000, 0.0172292100000000, -0.1876939200000000 ] - [ -0.0000251700000000, 0.0000145300000000, 0.0040541700000000 ] - [ 0.0153761000000000, 0.0083328800000000, -0.0624463500000000 ] - [ 0.0004715600000000, -0.0174825300000000, -0.0624463500000000 ] - [ 0.0213360300000000, -0.0123183600000000, 0.0167528300000000 ] - [ -0.0091073700000000, 0.0052581400000000, -0.0035836800000000 ] - [ -0.0000007000000000, 0.0000004000000000, 0.0059893800000000 ] - [ -0.0001213400000000, -0.0000700800000000, 0.0051128400000000 ] - [ 0.0000002600000000, -0.0000001500000000, 0.0059803300000000 ] - [ 0.0000000200000000, 0.0001401300000000, 0.0051128400000000 ] - [ 0.0000158000000000, -0.0000091200000000, 0.0051892900000000 ] - [ 0.0001204500000000, -0.0000695400000000, 0.0051105400000000 ] - [ 0.0000176200000000, 0.0000298300000000, 0.0052154400000000 ] - [ -0.0000170200000000, -0.0000301800000000, 0.0052154400000000 ] - [ 0.0000014600000000, -0.0000008400000000, 0.0062214300000000 ] - [ -0.0000391700000000, 0.0000226200000000, 0.0060717100000000 ] - [ -0.0073725900000000, 0.0042565700000000, 0.0131657400000000 ] - [ -0.0004719100000000, -0.0026524600000000, 0.0056288000000000 ] - [ -0.0003881900000000, 0.0002241200000000, 0.0061888400000000 ] - [ 0.0020611500000000, 0.0017349200000000, 0.0056288000000000 ] - [ 0.0000203900000000, -0.0000117700000000, 0.0051949000000000 ] - [ 0.0005389500000000, -0.0003111600000000, 0.0032296400000000 ] - [ 0.0000246800000000, 0.0000412000000000, 0.0052206800000000 ] - [ -0.0000233400000000, -0.0000419700000000, 0.0052206800000000 ] - [ 0.0002094900000000, -0.0001209500000000, 0.0061633400000000 ] - [ -0.0000075000000000, 0.0000043300000000, 0.0060209000000000 ] - [ -0.0008811400000000, 0.0005087300000000, -0.0059806900000000 ] - [ -0.0014701900000000, -0.0007435300000000, -0.0021092000000000 ] - [ -0.0006402600000000, 0.0003696600000000, -0.0028957700000000 ] - [ 0.0003115300000000, -0.0006821300000000, -0.0034413900000000 ] - [ 0.0007465100000000, 0.0000712700000000, -0.0034413900000000 ] - [ -0.0040623900000000, 0.0023454200000000, 0.0389972400000000 ] - [ -0.0011005700000000, -0.0096531700000000, 0.0405275100000000 ] - [ 0.0006173100000000, -0.0003564000000000, -0.0028865200000000 ] - [ -0.0003004800000000, 0.0001734800000000, -0.0047283900000000 ] - [ -0.0000911800000000, 0.0016449900000000, -0.0021092000000000 ] - [ -0.0044827900000000, -0.0278908100000000, 0.0447761100000000 ] - [ -0.0005264200000000, 0.0003039300000000, 0.0350886600000000 ] - [ 0.0048489000000000, -0.0027995100000000, 0.0230828900000000 ] - [ 0.0219127600000000, 0.0178276100000000, 0.0447761100000000 ] - [ 0.0078096100000000, 0.0057797100000000, 0.0405275100000000 ] - [ -0.0060535100000000, 0.0034949900000000, 0.0243429300000000 ] - [ -0.0000890600000000, 0.0000514200000000, -0.0037807600000000 ] - [ -0.0000034000000000, -0.0001037700000000, -0.0037803400000000 ] - [ -0.0006651700000000, 0.0003840300000000, -0.0033149300000000 ] - [ 0.0000004000000000, -0.0007638200000000, -0.0033131000000000 ] - [ 0.0006616900000000, 0.0003815600000000, -0.0033131000000000 ] - [ 0.0000210200000000, -0.0000121400000000, -0.0045078800000000 ] - [ -0.0000157500000000, -0.0000055700000000, -0.0037228900000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0035620600000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0045326000000000 ] - [ 0.0000881700000000, 0.0000548300000000, -0.0037803400000000 ] - [ 0.0006851600000000, 0.0004054300000000, -0.0032731800000000 ] - [ -0.0000049500000000, 0.0000028600000000, -0.0044096300000000 ] - [ -0.0006959100000000, 0.0004017800000000, -0.0033212100000000 ] - [ -0.0000085400000000, -0.0007960900000000, -0.0032731800000000 ] - [ -0.0000030500000000, 0.0000164300000000, -0.0037228900000000 ] - [ -0.0000060000000000, 0.0000034600000000, -0.0037216600000000 ] - [ -0.0000329800000000, 0.0000190400000000, -0.0032305200000000 ] - [ 0.0003367200000000, 0.0002886400000000, -0.0038908500000000 ] - [ -0.0009280400000000, 0.0005358000000000, -0.0066821400000000 ] - [ -0.0005327200000000, -0.0009773800000000, -0.0021527600000000 ] - [ 0.0005800800000000, 0.0009500400000000, -0.0021527600000000 ] - [ -0.0000062400000000, 0.0000036000000000, -0.0045381000000000 ] - [ -0.0000250100000000, 0.0000248700000000, -0.0036984000000000 ] - [ -0.0005999100000000, 0.0003463600000000, -0.0038714800000000 ] - [ 0.0008992000000000, -0.0005191500000000, -0.0014856700000000 ] - [ -0.0000816100000000, -0.0004359300000000, -0.0038908500000000 ] - [ 0.0006847000000000, 0.0003867800000000, -0.0032889000000000 ] - [ 0.0000198800000000, -0.0000114800000000, -0.0043719700000000 ] - [ -0.0006844000000000, 0.0003951400000000, -0.0032768000000000 ] - [ 0.0000073900000000, -0.0007863600000000, -0.0032889000000000 ] - [ -0.0000340400000000, 0.0000092300000000, -0.0036984000000000 ] - [ -0.0000155300000000, 0.0000089700000000, -0.0038048700000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0056622400000000, -0.0032691000000000, 0.0079549500000000 ] - [ 0.0000411600000000, -0.0000237600000000, -0.0042253400000000 ] - [ 0.0000640200000000, -0.0000369600000000, -0.0042950700000000 ] - [ 0.0002469900000000, -0.0001426000000000, -0.0059834200000000 ] - [ 0.0000375700000000, 0.0015451000000000, -0.0055997000000000 ] - [ 0.0043877600000000, -0.0025332700000000, -0.0130216600000000 ] - [ -0.0013193100000000, -0.0008050800000000, -0.0055997000000000 ] - [ 0.0292102100000000, -0.0168645300000000, 0.1864663200000000 ] - [ 0.0000134800000000, -0.0000077800000000, -0.0040700300000000 ] - [ -0.0153484100000000, -0.0083462200000000, 0.0624062700000000 ] - [ -0.0004461700000000, 0.0174652200000000, 0.0624062700000000 ] - [ -0.0210415000000000, 0.0121483200000000, -0.0165368000000000 ] - [ 0.0090460800000000, -0.0052227600000000, 0.0036902800000000 ] - [ 0.0000007300000000, -0.0000004200000000, -0.0059729200000000 ] - [ 0.0001275200000000, 0.0000749300000000, -0.0051250200000000 ] - [ 0.0000013400000000, -0.0000007700000000, -0.0059653800000000 ] - [ -0.0000011300000000, -0.0001479000000000, -0.0051250200000000 ] - [ -0.0000188800000000, 0.0000109000000000, -0.0052261300000000 ] - [ -0.0001282600000000, 0.0000740500000000, -0.0051228500000000 ] - [ -0.0000153200000000, -0.0000301400000000, -0.0052514300000000 ] - [ 0.0000184400000000, 0.0000283400000000, -0.0052514300000000 ] - [ -0.0000030800000000, 0.0000017800000000, -0.0062091300000000 ] - [ 0.0000345900000000, -0.0000199700000000, -0.0061146700000000 ] - [ 0.0075556700000000, -0.0043622700000000, -0.0131723700000000 ] - [ 0.0004776100000000, 0.0027108200000000, -0.0056404100000000 ] - [ 0.0003949000000000, -0.0002280000000000, -0.0061699100000000 ] - [ -0.0021088300000000, -0.0017690300000000, -0.0056404100000000 ] - [ -0.0000232300000000, 0.0000134100000000, -0.0052206200000000 ] - [ -0.0005498000000000, 0.0003174300000000, -0.0032122500000000 ] - [ -0.0000232900000000, -0.0000401900000000, -0.0052461600000000 ] - [ 0.0000231600000000, 0.0000402700000000, -0.0052461600000000 ] - [ -0.0002142500000000, 0.0001237000000000, -0.0061477700000000 ] - [ 0.0000035500000000, -0.0000020500000000, -0.0060630600000000 ] - [ 0.0008850900000000, -0.0005110100000000, 0.0059714000000000 ] - [ 0.0014733700000000, 0.0007729200000000, 0.0021667000000000 ] - [ 0.0006013400000000, -0.0003471900000000, 0.0028639300000000 ] - [ -0.0003048200000000, 0.0006472300000000, 0.0034064200000000 ] - [ -0.0007129300000000, -0.0000596300000000, 0.0034064200000000 ] - [ 0.0047414200000000, -0.0027374600000000, -0.0395756800000000 ] - [ 0.0012439500000000, 0.0086272500000000, -0.0397393100000000 ] - [ -0.0006220100000000, 0.0003591200000000, 0.0029462000000000 ] - [ 0.0002917800000000, -0.0001684600000000, 0.0047192500000000 ] - [ 0.0000673200000000, -0.0016624400000000, 0.0021667000000000 ] - [ 0.0045021100000000, 0.0289520100000000, -0.0450975200000000 ] - [ -0.0000946900000000, 0.0000546700000000, -0.0344436200000000 ] - [ -0.0048308600000000, 0.0027891000000000, -0.0230554200000000 ] - [ -0.0228221200000000, -0.0183749400000000, -0.0450975200000000 ] - [ -0.0068494400000000, -0.0053909200000000, -0.0397393100000000 ] - [ 0.0059962000000000, -0.0034619100000000, -0.0243217300000000 ] - [ 0.0001062000000000, -0.0000613100000000, 0.0038140300000000 ] - [ -0.0000026400000000, 0.0001214600000000, 0.0038125000000000 ] - [ 0.0006308700000000, -0.0003642300000000, 0.0032863300000000 ] - [ 0.0000008200000000, 0.0007324200000000, 0.0032866600000000 ] - [ -0.0006338800000000, -0.0003669200000000, 0.0032866600000000 ] - [ -0.0000235500000000, 0.0000135900000000, 0.0045267800000000 ] - [ 0.0000299600000000, 0.0000264400000000, 0.0037494400000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0036085800000000 ] - [ -0.0000014600000000, 0.0000008500000000, 0.0045228400000000 ] - [ -0.0001065100000000, -0.0000584400000000, 0.0038125000000000 ] - [ -0.0007007300000000, -0.0004200000000000, 0.0033103900000000 ] - [ 0.0000022200000000, -0.0000012800000000, 0.0043704000000000 ] - [ 0.0007068400000000, -0.0004080900000000, 0.0033589900000000 ] - [ 0.0000133600000000, 0.0008168500000000, 0.0033103900000000 ] - [ -0.0000079200000000, -0.0000391700000000, 0.0037494400000000 ] - [ -0.0000491500000000, 0.0000283800000000, 0.0037354500000000 ] - [ 0.0000503400000000, -0.0000290600000000, 0.0032553000000000 ] - [ -0.0003492800000000, -0.0002809100000000, 0.0039243500000000 ] - [ 0.0008891300000000, -0.0005133400000000, 0.0067189700000000 ] - [ 0.0005252200000000, 0.0009266300000000, 0.0020843400000000 ] - [ -0.0005398800000000, -0.0009181700000000, 0.0020843400000000 ] - [ 0.0000050200000000, -0.0000029000000000, 0.0045392600000000 ] - [ 0.0000379700000000, -0.0000064800000000, 0.0037240300000000 ] - [ 0.0006128600000000, -0.0003538300000000, 0.0039207200000000 ] - [ -0.0008918800000000, 0.0005149200000000, 0.0014282400000000 ] - [ 0.0000686400000000, 0.0004429400000000, 0.0039243500000000 ] - [ -0.0006990500000000, -0.0003991200000000, 0.0033184700000000 ] - [ -0.0000234700000000, 0.0000135500000000, 0.0043189100000000 ] - [ 0.0006938800000000, -0.0004006100000000, 0.0033086400000000 ] - [ -0.0000038700000000, 0.0008049500000000, 0.0033184700000000 ] - [ 0.0000245900000000, -0.0000296500000000, 0.0037240300000000 ] - [ -0.0000358200000000, 0.0000206800000000, 0.0038200100000000 ]- atom: 12 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0223732300000000, -0.0001263100000000, -0.0000850300000000 ] - [ 0.0000788000000000, -0.0000220100000000, -0.0000282200000000 ] - [ 0.0000411200000000, -0.0000215000000000, -0.0000266600000000 ] - [ 0.0040637900000000, 0.0000008500000000, -0.0000050800000000 ] - [ 0.0031943900000000, 0.0152323500000000, -0.0183087400000000 ] - [ 0.0345395200000000, 0.0001286900000000, 0.0001097300000000 ] - [ -0.0232612600000000, -0.0000340800000000, -0.0000059800000000 ] - [ 0.0042951000000000, -0.0171242400000000, 0.0210991800000000 ] - [ 0.0031037900000000, -0.0152640800000000, 0.0184211100000000 ] - [ -0.0254385400000000, 0.0000450400000000, 0.0000111000000000 ] - [ 0.0042082600000000, 0.0171596900000000, -0.0212758600000000 ] - [ -0.1981860000000000, 0.0005327100000000, 0.0007231000000000 ] - [ 0.0043698400000000, -0.0000001900000000, -0.0000041600000000 ] - [ -0.0000003900000000, 0.0000002600000000, 0.0000099000000000 ] - [ 0.0000025600000000, 0.0000038300000000, -0.0000054900000000 ] - [ 0.0000070200000000, -0.0000005600000000, 0.0000108300000000 ] - [ -0.0000037500000000, -0.0000032300000000, -0.0000032500000000 ] - [ 0.0000004700000000, -0.0001508000000000, 0.0001962900000000 ] - [ -0.0000034000000000, -0.0000001000000000, -0.0000012400000000 ] - [ -0.0002594400000000, -0.0000003600000000, -0.0000152800000000 ] - [ 0.0000035900000000, 0.0001511600000000, -0.0002269600000000 ] - [ -0.0000348500000000, 0.0000006700000000, 0.0000093500000000 ] - [ 0.0005759100000000, 0.0000020900000000, -0.0000169700000000 ] - [ 0.0006325000000000, -0.0000003700000000, 0.0000046800000000 ] - [ -0.0000036500000000, 0.0001562800000000, -0.0002355400000000 ] - [ 0.0000594800000000, -0.0000000400000000, 0.0000144900000000 ] - [ -0.0002730600000000, -0.0000024700000000, 0.0000000000000000 ] - [ -0.0000014100000000, -0.0000013100000000, -0.0000079700000000 ] - [ -0.0000083100000000, -0.0001521800000000, 0.0002356900000000 ] - [ -0.0000026200000000, 0.0000008500000000, -0.0000097700000000 ] - [ 0.0000000800000000, 0.0000010000000000, -0.0000120000000000 ] - [ -0.0000344400000000, 0.0000003000000000, 0.0000106500000000 ] - [ -0.0000022200000000, 0.0000012000000000, -0.0000171200000000 ] - [ 0.0214616300000000, -0.0031141300000000, -0.0016174900000000 ] - [ 0.0160927300000000, 0.0001135700000000, -0.0000681400000000 ] - [ -0.0005502900000000, -0.0028989900000000, -0.0044751000000000 ] - [ -0.0055583400000000, -0.0000328100000000, -0.0000172600000000 ] - [ -0.0004783500000000, 0.0029255200000000, 0.0044286700000000 ] - [ 0.0058879700000000, -0.0000103800000000, 0.0000170100000000 ] - [ 0.0473742100000000, 0.0157225400000000, 0.0191945200000000 ] - [ -0.0029930200000000, 0.0000253500000000, -0.0000050500000000 ] - [ 0.0047218800000000, 0.0000093400000000, -0.0000155900000000 ] - [ 0.0226761300000000, 0.0037919700000000, 0.0026538200000000 ] - [ -0.0007212200000000, 0.0030167600000000, 0.0046439100000000 ] - [ -0.0043381600000000, -0.0000301300000000, 0.0000006500000000 ] - [ -0.0006808300000000, -0.0030376300000000, -0.0046138000000000 ] - [ -0.0059444500000000, 0.0000232300000000, 0.0000140700000000 ] - [ 0.0200138400000000, -0.0002279200000000, 0.0001740500000000 ] - [ 0.0490139200000000, -0.0168272300000000, -0.0209892900000000 ] - [ 0.0000123100000000, -0.0000044100000000, 0.0000230300000000 ] - [ 0.0000017800000000, 0.0000118200000000, 0.0000140900000000 ] - [ -0.0000180600000000, 0.0000095500000000, -0.0000194500000000 ] - [ -0.0000004200000000, -0.0000148200000000, -0.0000170000000000 ] - [ 0.0000154500000000, 0.0000088000000000, -0.0000170400000000 ] - [ -0.0003294400000000, 0.0000027700000000, 0.0000095800000000 ] - [ 0.0000226800000000, 0.0000413700000000, 0.0000676600000000 ] - [ -0.0000023900000000, 0.0000002100000000, 0.0000244400000000 ] - [ -0.0000014800000000, -0.0000016900000000, -0.0000091700000000 ] - [ -0.0000110100000000, -0.0000056300000000, 0.0000076200000000 ] - [ 0.0000539600000000, -0.0000657300000000, -0.0003623800000000 ] - [ 0.0000540100000000, 0.0000009500000000, -0.0000252600000000 ] - [ 0.0000675200000000, 0.0000548200000000, 0.0004026700000000 ] - [ 0.0001650400000000, 0.0000090400000000, 0.0000218000000000 ] - [ -0.0000436900000000, -0.0000161900000000, 0.0000096200000000 ] - [ -0.0000204300000000, -0.0000101400000000, -0.0000566500000000 ] - [ 0.0000176600000000, -0.0000340700000000, -0.0000449300000000 ] - [ -0.0000434600000000, 0.0000114400000000, 0.0000144300000000 ] - [ 0.0000500900000000, 0.0000668400000000, 0.0004045400000000 ] - [ 0.0001668900000000, -0.0000177200000000, -0.0000218500000000 ] - [ 0.0000878000000000, -0.0000459300000000, -0.0004491600000000 ] - [ 0.0000012700000000, 0.0000019500000000, 0.0000010600000000 ] - [ 0.0000123800000000, 0.0000096400000000, 0.0000006900000000 ] - [ 0.0000810000000000, 0.0000005500000000, 0.0000255500000000 ] - [ -0.0003103700000000, -0.0000023300000000, -0.0000090200000000 ] - [ -0.0000053600000000, 0.0000233600000000, 0.0000763500000000 ] - [ -0.0000086000000000, -0.0000063900000000, 0.0000164600000000 ] - [ -0.0000059600000000, 0.0000013400000000, -0.0000311300000000 ] - [ 0.0000043700000000, -0.0000031100000000, 0.0000169100000000 ] - [ 0.0000005900000000, 0.0000080500000000, 0.0000173900000000 ] - [ 0.0000001600000000, -0.0000155100000000, 0.0000093000000000 ] - [ -0.0000280300000000, 0.0000189700000000, 0.0000101000000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0328409300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049697300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049719600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081490900000000 ] - [ -0.0149890700000000, -0.0086539500000000, 0.0145564500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0503879400000000 ] - [ 0.0000000000000000, 0.0173078900000000, 0.0145564500000000 ] - [ 0.0196778400000000, -0.0113610100000000, 0.0165436500000000 ] - [ 0.0149890700000000, -0.0086539500000000, 0.0145564500000000 ] - [ 0.0000000000000000, 0.0227220100000000, 0.0165436500000000 ] - [ -0.0196778400000000, -0.0113610100000000, 0.0165436500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3067804300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084718600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071172400000000 ] - [ -0.0001451900000000, -0.0000838200000000, 0.0060792200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071272600000000 ] - [ 0.0000000000000000, 0.0001676500000000, 0.0060792200000000 ] - [ 0.0001578800000000, -0.0000911500000000, 0.0061373200000000 ] - [ 0.0001451900000000, -0.0000838200000000, 0.0060792200000000 ] - [ 0.0000000000000000, 0.0001823100000000, 0.0061373200000000 ] - [ -0.0001578800000000, -0.0000911500000000, 0.0061373200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073855500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081951500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083276600000000 ] - [ -0.0003185700000000, -0.0001839200000000, 0.0060116800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071403400000000 ] - [ 0.0000000000000000, 0.0003678500000000, 0.0060116800000000 ] - [ 0.0000230700000000, -0.0000133200000000, 0.0062032600000000 ] - [ 0.0003185700000000, -0.0001839200000000, 0.0060116800000000 ] - [ 0.0000000000000000, 0.0000266400000000, 0.0062032600000000 ] - [ -0.0000230700000000, -0.0000133200000000, 0.0062032600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073873400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071612300000000 ] - [ -0.0068436700000000, 0.0039511900000000, 0.0389612700000000 ] - [ 0.0000000000000000, -0.0079023900000000, 0.0389612700000000 ] - [ 0.0013315800000000, -0.0007687900000000, -0.0028712900000000 ] - [ 0.0000000000000000, 0.0015375800000000, -0.0028712900000000 ] - [ -0.0013315800000000, -0.0007687900000000, -0.0028712900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073352200000000 ] - [ 0.0231948600000000, 0.0133915600000000, 0.0511069000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0141999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067776100000000 ] - [ 0.0068436700000000, 0.0039511900000000, 0.0389612700000000 ] - [ -0.0016931000000000, -0.0009775100000000, -0.0027680000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0248633400000000 ] - [ 0.0016931000000000, -0.0009775100000000, -0.0027680000000000 ] - [ 0.0000000000000000, 0.0019550200000000, -0.0027680000000000 ] - [ 0.0000000000000000, -0.0267831100000000, 0.0511069000000000 ] - [ -0.0231948600000000, 0.0133915600000000, 0.0511069000000000 ] - [ -0.0001094300000000, 0.0000631800000000, -0.0044980800000000 ] - [ 0.0000000000000000, -0.0001263600000000, -0.0044980800000000 ] - [ -0.0007837800000000, 0.0004525200000000, -0.0039370400000000 ] - [ 0.0000000000000000, -0.0009050300000000, -0.0039370400000000 ] - [ 0.0007837800000000, 0.0004525200000000, -0.0039370400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049907100000000 ] - [ -0.0000342600000000, -0.0000197800000000, -0.0044057500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042394300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053914900000000 ] - [ 0.0001094300000000, 0.0000631800000000, -0.0044980800000000 ] - [ 0.0009392500000000, 0.0005422700000000, -0.0040375800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053017600000000 ] - [ -0.0009392500000000, 0.0005422700000000, -0.0040375800000000 ] - [ 0.0000000000000000, -0.0010845500000000, -0.0040375800000000 ] - [ 0.0000000000000000, 0.0000395600000000, -0.0044057500000000 ] - [ 0.0000342600000000, -0.0000197800000000, -0.0044057500000000 ] - [ -0.0000686600000000, 0.0000396400000000, -0.0044727800000000 ] - [ 0.0000000000000000, -0.0000792900000000, -0.0044727800000000 ] - [ -0.0009454200000000, 0.0005458400000000, -0.0041228100000000 ] - [ 0.0000000000000000, -0.0010916800000000, -0.0041228100000000 ] - [ 0.0009454200000000, 0.0005458400000000, -0.0041228100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053894600000000 ] - [ -0.0000076900000000, -0.0000044400000000, -0.0044346300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043173200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048992600000000 ] - [ 0.0000686600000000, 0.0000396400000000, -0.0044727800000000 ] - [ 0.0008155100000000, 0.0004708300000000, -0.0039102700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052407000000000 ] - [ -0.0008155100000000, 0.0004708300000000, -0.0039102700000000 ] - [ 0.0000000000000000, -0.0009416700000000, -0.0039102700000000 ] - [ 0.0000000000000000, 0.0000088800000000, -0.0044346300000000 ] - [ 0.0000076900000000, -0.0000044400000000, -0.0044346300000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0328522800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050243500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050298000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081638700000000 ] - [ 0.0147824800000000, 0.0085346700000000, -0.0144144100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0503939900000000 ] - [ 0.0000000000000000, -0.0170693400000000, -0.0144144100000000 ] - [ -0.0199469500000000, 0.0115163800000000, -0.0167450300000000 ] - [ -0.0147824800000000, 0.0085346700000000, -0.0144144100000000 ] - [ 0.0000000000000000, -0.0230327600000000, -0.0167450300000000 ] - [ 0.0199469500000000, 0.0115163800000000, -0.0167450300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3079780600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084849400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071014800000000 ] - [ 0.0001522800000000, 0.0000879200000000, -0.0060890600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071059400000000 ] - [ 0.0000000000000000, -0.0001758400000000, -0.0060890600000000 ] - [ -0.0001566200000000, 0.0000904200000000, -0.0061727800000000 ] - [ -0.0001522800000000, 0.0000879200000000, -0.0060890600000000 ] - [ 0.0000000000000000, -0.0001808500000000, -0.0061727800000000 ] - [ 0.0001566200000000, 0.0000904200000000, -0.0061727800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073687800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0082127300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083436400000000 ] - [ 0.0003268400000000, 0.0001887000000000, -0.0060133800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071121900000000 ] - [ 0.0000000000000000, -0.0003774000000000, -0.0060133800000000 ] - [ -0.0000231400000000, 0.0000133600000000, -0.0062266100000000 ] - [ -0.0003268400000000, 0.0001887000000000, -0.0060133800000000 ] - [ 0.0000000000000000, -0.0000267200000000, -0.0062266100000000 ] - [ 0.0000231400000000, 0.0000133600000000, -0.0062266100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073678700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072021700000000 ] - [ 0.0059295100000000, -0.0034234000000000, -0.0381020200000000 ] - [ 0.0000000000000000, 0.0068468000000000, -0.0381020200000000 ] - [ -0.0013724700000000, 0.0007923900000000, 0.0028627400000000 ] - [ 0.0000000000000000, -0.0015847900000000, 0.0028627400000000 ] - [ 0.0013724700000000, 0.0007923900000000, 0.0028627400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073581900000000 ] - [ -0.0246637000000000, -0.0142395900000000, -0.0522786600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0141214400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067394900000000 ] - [ -0.0059295100000000, -0.0034234000000000, -0.0381020200000000 ] - [ 0.0016733300000000, 0.0009661000000000, 0.0027711700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0249780100000000 ] - [ -0.0016733300000000, 0.0009661000000000, 0.0027711700000000 ] - [ 0.0000000000000000, -0.0019321900000000, 0.0027711700000000 ] - [ 0.0000000000000000, 0.0284791800000000, -0.0522786600000000 ] - [ 0.0246637000000000, -0.0142395900000000, -0.0522786600000000 ] - [ 0.0001262700000000, -0.0000729000000000, 0.0045295900000000 ] - [ 0.0000000000000000, 0.0001458100000000, 0.0045295900000000 ] - [ 0.0007548700000000, -0.0004358300000000, 0.0039090600000000 ] - [ 0.0000000000000000, 0.0008716500000000, 0.0039090600000000 ] - [ -0.0007548700000000, -0.0004358300000000, 0.0039090600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050167700000000 ] - [ 0.0000681600000000, 0.0000393500000000, 0.0044240400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053793700000000 ] - [ -0.0001262700000000, -0.0000729000000000, 0.0045295900000000 ] - [ -0.0009517100000000, -0.0005494700000000, 0.0040745500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052537000000000 ] - [ 0.0009517100000000, -0.0005494700000000, 0.0040745500000000 ] - [ 0.0000000000000000, 0.0010989400000000, 0.0040745500000000 ] - [ 0.0000000000000000, -0.0000787000000000, 0.0044240400000000 ] - [ -0.0000681600000000, 0.0000393500000000, 0.0044240400000000 ] - [ 0.0000852100000000, -0.0000492000000000, 0.0045048000000000 ] - [ 0.0000000000000000, 0.0000983900000000, 0.0045048000000000 ] - [ 0.0009148200000000, -0.0005281700000000, 0.0040885400000000 ] - [ 0.0000000000000000, 0.0010563400000000, 0.0040885400000000 ] - [ -0.0009148200000000, -0.0005281700000000, 0.0040885400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053917300000000 ] - [ 0.0000387100000000, 0.0000223500000000, 0.0044528600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043613100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048815800000000 ] - [ -0.0000852100000000, -0.0000492000000000, 0.0045048000000000 ] - [ -0.0008297300000000, -0.0004790500000000, 0.0039406400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051811700000000 ] - [ 0.0008297300000000, -0.0004790500000000, 0.0039406400000000 ] - [ 0.0000000000000000, 0.0009580900000000, 0.0039406400000000 ] - [ 0.0000000000000000, -0.0000447000000000, 0.0044528600000000 ] - [ -0.0000387100000000, 0.0000223500000000, 0.0044528600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0062953500000000, -0.0000182000000000, -0.0000583200000000 ] - [ 0.0000381600000000, -0.0000220400000000, -0.0000304800000000 ] - [ 0.0000436800000000, -0.0000209700000000, -0.0000324100000000 ] - [ -0.0000934000000000, 0.0000007300000000, 0.0000028100000000 ] - [ -0.0000048200000000, -0.0002663400000000, 0.0002675800000000 ] - [ -0.0008563100000000, 0.0000000000000000, -0.0000034200000000 ] - [ 0.0004558800000000, -0.0000045600000000, -0.0000008900000000 ] - [ 0.0024519700000000, 0.0251408600000000, -0.0090528800000000 ] - [ -0.0000133900000000, 0.0002704900000000, -0.0002695700000000 ] - [ 0.0460379500000000, -0.0001018800000000, 0.0001448700000000 ] - [ 0.0026590500000000, -0.0250670900000000, 0.0091007900000000 ] - [ 0.0043700100000000, -0.0000001400000000, 0.0000198900000000 ] - [ -0.2659317200000000, 0.0038528700000000, -0.0027597700000000 ] - [ -0.0000011800000000, 0.0000003200000000, 0.0000062300000000 ] - [ 0.0000029400000000, 0.0000020600000000, -0.0000059300000000 ] - [ 0.0000003800000000, -0.0000006200000000, 0.0000064200000000 ] - [ -0.0000003800000000, -0.0000033900000000, -0.0000066400000000 ] - [ -0.0000017900000000, 0.0000047400000000, -0.0000243400000000 ] - [ -0.0000033600000000, 0.0000017800000000, -0.0000076100000000 ] - [ 0.0000073700000000, -0.0000002500000000, -0.0000188400000000 ] - [ 0.0000008100000000, -0.0000043200000000, -0.0000133700000000 ] - [ -0.0000008300000000, 0.0000006900000000, 0.0000049400000000 ] - [ -0.0000154700000000, 0.0000011300000000, -0.0000218500000000 ] - [ 0.0108407900000000, 0.0001235100000000, -0.0000510500000000 ] - [ 0.0006697000000000, 0.0000053200000000, 0.0076290200000000 ] - [ -0.0008769900000000, 0.0000074800000000, 0.0000006400000000 ] - [ 0.0005717600000000, -0.0000522800000000, 0.0000395100000000 ] - [ -0.0000038000000000, 0.0000281600000000, -0.0000505000000000 ] - [ 0.0005119700000000, -0.0000168200000000, -0.0076739700000000 ] - [ 0.0000469000000000, 0.0000001700000000, -0.0000127900000000 ] - [ -0.0000002400000000, -0.0000282800000000, 0.0000234900000000 ] - [ 0.0005775300000000, -0.0000041300000000, 0.0000101900000000 ] - [ -0.0000156500000000, 0.0000012700000000, -0.0000211800000000 ] - [ -0.0001039200000000, -0.0002337100000000, -0.0010402200000000 ] - [ -0.0005109100000000, 0.0000151900000000, 0.0000138300000000 ] - [ -0.0000008000000000, 0.0000647700000000, 0.0000819500000000 ] - [ 0.0001122400000000, -0.0000175100000000, -0.0000186000000000 ] - [ 0.0000371200000000, -0.0000435600000000, -0.0001224400000000 ] - [ -0.0051826400000000, -0.0000644700000000, -0.0000475500000000 ] - [ -0.0018501800000000, -0.0049799800000000, -0.0046528000000000 ] - [ 0.0002223500000000, 0.0000002000000000, 0.0000252800000000 ] - [ -0.0001073000000000, -0.0000019600000000, -0.0000048500000000 ] - [ -0.0001334300000000, 0.0002192900000000, 0.0010691900000000 ] - [ 0.0925371500000000, 0.0438948400000000, -0.0309473600000000 ] - [ -0.0082276800000000, 0.0000036300000000, 0.0000421300000000 ] - [ 0.0972607800000000, -0.0473070200000000, 0.0335557200000000 ] - [ 0.0159397400000000, -0.0003908500000000, -0.0001162100000000 ] - [ 0.0067534200000000, -0.0000192200000000, -0.0000189600000000 ] - [ -0.0019215000000000, 0.0049960700000000, 0.0046323800000000 ] - [ 0.0000111200000000, -0.0000064300000000, 0.0000176800000000 ] - [ -0.0000028500000000, 0.0000117600000000, 0.0000165800000000 ] - [ -0.0000173400000000, 0.0000091800000000, -0.0000170700000000 ] - [ -0.0000002100000000, -0.0000141800000000, -0.0000148100000000 ] - [ 0.0000150800000000, 0.0000084800000000, -0.0000148400000000 ] - [ 0.0000079500000000, 0.0000026600000000, 0.0000127300000000 ] - [ 0.0000107400000000, 0.0000119200000000, 0.0000101200000000 ] - [ -0.0000001800000000, 0.0000001900000000, 0.0000265200000000 ] - [ -0.0000007700000000, -0.0000018500000000, -0.0000060500000000 ] - [ -0.0000119700000000, -0.0000034800000000, 0.0000178600000000 ] - [ -0.0000107900000000, -0.0000067100000000, 0.0000300900000000 ] - [ -0.0000025500000000, 0.0000009000000000, -0.0000216500000000 ] - [ 0.0000044000000000, -0.0000050800000000, 0.0000137800000000 ] - [ -0.0000018800000000, 0.0000097500000000, 0.0000229900000000 ] - [ -0.0000045400000000, -0.0000156900000000, 0.0000126400000000 ] - [ -0.0000314200000000, 0.0000188000000000, 0.0000070300000000 ] - [ 0.0003240800000000, -0.0003831800000000, 0.0016199100000000 ] - [ -0.0003289500000000, -0.0000021200000000, 0.0000017100000000 ] - [ -0.0008331000000000, -0.0041021800000000, -0.0011263100000000 ] - [ -0.0079319000000000, -0.0000028500000000, 0.0000477100000000 ] - [ -0.0008040700000000, 0.0041113300000000, 0.0010986200000000 ] - [ -0.0000053700000000, 0.0000020900000000, 0.0000038000000000 ] - [ -0.0000185800000000, 0.0000676900000000, 0.0000822400000000 ] - [ 0.0000498700000000, 0.0000119300000000, 0.0000408700000000 ] - [ 0.0192926300000000, -0.0000131900000000, 0.0001408100000000 ] - [ 0.0003372000000000, 0.0003786300000000, -0.0015894000000000 ] - [ -0.0000035500000000, -0.0000075800000000, 0.0000006600000000 ] - [ 0.0001306200000000, 0.0000008900000000, -0.0000298600000000 ] - [ 0.0000100300000000, -0.0000025700000000, 0.0000361000000000 ] - [ 0.0000074100000000, 0.0000085400000000, 0.0000189600000000 ] - [ -0.0001304600000000, -0.0000145600000000, 0.0000140800000000 ] - [ -0.0000572500000000, -0.0000390400000000, -0.0000655600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0186921000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048194100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039885200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069217000000000 ] - [ -0.0000237000000000, -0.0000136800000000, 0.0059477400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055520300000000 ] - [ 0.0000000000000000, 0.0000273700000000, 0.0059477400000000 ] - [ 0.0025571300000000, -0.0014763600000000, -0.0037768100000000 ] - [ 0.0000237000000000, -0.0000136800000000, 0.0059477400000000 ] - [ 0.0000000000000000, 0.0029527200000000, -0.0037768100000000 ] - [ -0.0025571300000000, -0.0014763600000000, -0.0037768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085153400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2324167500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069029400000000 ] - [ -0.0001371400000000, -0.0000791800000000, 0.0059146100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069139400000000 ] - [ 0.0000000000000000, 0.0001583600000000, 0.0059146100000000 ] - [ 0.0000162600000000, -0.0000093900000000, 0.0060300900000000 ] - [ 0.0001371400000000, -0.0000791800000000, 0.0059146100000000 ] - [ 0.0000000000000000, 0.0000187800000000, 0.0060300900000000 ] - [ -0.0000162600000000, -0.0000093900000000, 0.0060300900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071963200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069469600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0345884400000000 ] - [ 0.0168766200000000, 0.0097437200000000, 0.0113330000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040633700000000 ] - [ 0.0000000000000000, -0.0194874400000000, 0.0113330000000000 ] - [ -0.0001569200000000, 0.0000906000000000, 0.0060865300000000 ] - [ -0.0168766200000000, 0.0097437200000000, 0.0113330000000000 ] - [ 0.0000000000000000, -0.0001811900000000, 0.0060865300000000 ] - [ 0.0001569200000000, 0.0000906000000000, 0.0060865300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082200800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069473400000000 ] - [ 0.0002021900000000, -0.0001167400000000, -0.0043219500000000 ] - [ 0.0000000000000000, 0.0002334700000000, -0.0043219500000000 ] - [ -0.0007865500000000, 0.0004541100000000, -0.0038624700000000 ] - [ 0.0000000000000000, -0.0009082300000000, -0.0038624700000000 ] - [ 0.0007865500000000, 0.0004541100000000, -0.0038624700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0210445700000000 ] - [ -0.0027847800000000, -0.0016077900000000, -0.0016358900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043585500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051645100000000 ] - [ -0.0002021900000000, -0.0001167400000000, -0.0043219500000000 ] - [ -0.0401581300000000, -0.0231853100000000, 0.0396365000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005860900000000 ] - [ 0.0401581300000000, -0.0231853100000000, 0.0396365000000000 ] - [ 0.0000000000000000, 0.0463706100000000, 0.0396365000000000 ] - [ 0.0000000000000000, 0.0032155900000000, -0.0016358900000000 ] - [ 0.0027847800000000, -0.0016077900000000, -0.0016358900000000 ] - [ -0.0001031900000000, 0.0000595800000000, -0.0043734000000000 ] - [ 0.0000000000000000, -0.0001191600000000, -0.0043734000000000 ] - [ -0.0007613700000000, 0.0004395800000000, -0.0038278700000000 ] - [ 0.0000000000000000, -0.0008791600000000, -0.0038278700000000 ] - [ 0.0007613700000000, 0.0004395800000000, -0.0038278700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052371300000000 ] - [ -0.0000051200000000, -0.0000029600000000, -0.0043116300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041207300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052509700000000 ] - [ 0.0001031900000000, 0.0000595800000000, -0.0043734000000000 ] - [ 0.0007902400000000, 0.0004562400000000, -0.0037939900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050967800000000 ] - [ -0.0007902400000000, 0.0004562400000000, -0.0037939900000000 ] - [ 0.0000000000000000, -0.0009124900000000, -0.0037939900000000 ] - [ 0.0000000000000000, 0.0000059100000000, -0.0043116300000000 ] - [ 0.0000051200000000, -0.0000029600000000, -0.0043116300000000 ] - [ -0.0036560600000000, 0.0021108300000000, -0.0062009300000000 ] - [ 0.0000000000000000, -0.0042216500000000, -0.0062009300000000 ] - [ 0.0011524600000000, -0.0006653700000000, 0.0083109900000000 ] - [ 0.0000000000000000, 0.0013307500000000, 0.0083109900000000 ] - [ -0.0011524600000000, -0.0006653700000000, 0.0083109900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051686500000000 ] - [ -0.0001028700000000, -0.0000593900000000, -0.0041986200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001376800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0725051600000000 ] - [ 0.0036560600000000, 0.0021108300000000, -0.0062009300000000 ] - [ 0.0008380400000000, 0.0004838400000000, -0.0038265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056637700000000 ] - [ -0.0008380400000000, 0.0004838400000000, -0.0038265400000000 ] - [ 0.0000000000000000, -0.0009676800000000, -0.0038265400000000 ] - [ 0.0000000000000000, 0.0001187900000000, -0.0041986200000000 ] - [ 0.0001028700000000, -0.0000593900000000, -0.0041986200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0184625600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048706000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068993200000000 ] - [ 0.0000332700000000, 0.0000192100000000, -0.0059375300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055500300000000 ] - [ 0.0000000000000000, -0.0000384200000000, -0.0059375300000000 ] - [ -0.0026167800000000, 0.0015108000000000, 0.0034974500000000 ] - [ -0.0000332700000000, 0.0000192100000000, -0.0059375300000000 ] - [ 0.0000000000000000, -0.0030215900000000, 0.0034974500000000 ] - [ 0.0026167800000000, 0.0015108000000000, 0.0034974500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084447100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2395780600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068740000000000 ] - [ 0.0001443500000000, 0.0000833400000000, -0.0059159600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068853400000000 ] - [ 0.0000000000000000, -0.0001666800000000, -0.0059159600000000 ] - [ -0.0000175200000000, 0.0000101200000000, -0.0060550700000000 ] - [ -0.0001443500000000, 0.0000833400000000, -0.0059159600000000 ] - [ 0.0000000000000000, -0.0000202400000000, -0.0060550700000000 ] - [ 0.0000175200000000, 0.0000101200000000, -0.0060550700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071699600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069787700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0347829200000000 ] - [ -0.0169426800000000, -0.0097818600000000, -0.0114428600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040302500000000 ] - [ 0.0000000000000000, 0.0195637300000000, -0.0114428600000000 ] - [ 0.0001562800000000, -0.0000902300000000, -0.0061008800000000 ] - [ 0.0169426800000000, -0.0097818600000000, -0.0114428600000000 ] - [ 0.0000000000000000, 0.0001804500000000, -0.0061008800000000 ] - [ -0.0001562800000000, -0.0000902300000000, -0.0061008800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081908200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069776900000000 ] - [ -0.0001812200000000, 0.0001046300000000, 0.0043406500000000 ] - [ 0.0000000000000000, -0.0002092600000000, 0.0043406500000000 ] - [ 0.0007505500000000, -0.0004333300000000, 0.0038217000000000 ] - [ 0.0000000000000000, 0.0008666600000000, 0.0038217000000000 ] - [ -0.0007505500000000, -0.0004333300000000, 0.0038217000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0209509600000000 ] - [ 0.0027705400000000, 0.0015995700000000, 0.0016922400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043905300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051494400000000 ] - [ 0.0001812200000000, 0.0001046300000000, 0.0043406500000000 ] - [ 0.0395816100000000, 0.0228524500000000, -0.0398417700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005165500000000 ] - [ -0.0395816100000000, 0.0228524500000000, -0.0398417700000000 ] - [ 0.0000000000000000, -0.0457049000000000, -0.0398417700000000 ] - [ 0.0000000000000000, -0.0031991400000000, 0.0016922400000000 ] - [ -0.0027705400000000, 0.0015995700000000, 0.0016922400000000 ] - [ 0.0001173500000000, -0.0000677500000000, 0.0043971700000000 ] - [ 0.0000000000000000, 0.0001355000000000, 0.0043971700000000 ] - [ 0.0007313600000000, -0.0004222500000000, 0.0037955800000000 ] - [ 0.0000000000000000, 0.0008445000000000, 0.0037955800000000 ] - [ -0.0007313600000000, -0.0004222500000000, 0.0037955800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052450200000000 ] - [ 0.0000350400000000, 0.0000202300000000, 0.0043276900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041567800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052326000000000 ] - [ -0.0001173500000000, -0.0000677500000000, 0.0043971700000000 ] - [ -0.0008045400000000, -0.0004645000000000, 0.0038228800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050501000000000 ] - [ 0.0008045400000000, -0.0004645000000000, 0.0038228800000000 ] - [ 0.0000000000000000, 0.0009290100000000, 0.0038228800000000 ] - [ 0.0000000000000000, -0.0000404600000000, 0.0043276900000000 ] - [ -0.0000350400000000, 0.0000202300000000, 0.0043276900000000 ] - [ 0.0036624500000000, -0.0021145100000000, 0.0062231500000000 ] - [ 0.0000000000000000, 0.0042290300000000, 0.0062231500000000 ] - [ -0.0011951200000000, 0.0006900000000000, -0.0083895700000000 ] - [ 0.0000000000000000, -0.0013800000000000, -0.0083895700000000 ] - [ 0.0011951200000000, 0.0006900000000000, -0.0083895700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051579000000000 ] - [ 0.0001292600000000, 0.0000746300000000, 0.0042158100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001721900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0785782100000000 ] - [ -0.0036624500000000, -0.0021145100000000, 0.0062231500000000 ] - [ -0.0008497200000000, -0.0004905900000000, 0.0038479900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056019500000000 ] - [ 0.0008497200000000, -0.0004905900000000, 0.0038479900000000 ] - [ 0.0000000000000000, 0.0009811700000000, 0.0038479900000000 ] - [ 0.0000000000000000, -0.0001492600000000, 0.0042158100000000 ] - [ -0.0001292600000000, 0.0000746300000000, 0.0042158100000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007392300000000, -0.0037631900000000, -0.0007872700000000 ] - [ 0.0000321700000000, 0.0000050800000000, -0.0001122200000000 ] - [ 0.0000383200000000, -0.0000219100000000, -0.0001007900000000 ] - [ -0.0011795000000000, 0.0045090600000000, 0.0025633900000000 ] - [ 0.0172750800000000, -0.0013070500000000, 0.0007547600000000 ] - [ 0.0496792500000000, -0.0218977700000000, 0.0195572800000000 ] - [ 0.0099486100000000, -0.0065432000000000, -0.0018313700000000 ] - [ 0.0037431300000000, 0.0000413400000000, -0.0008923700000000 ] - [ -0.0075217500000000, 0.0022390500000000, -0.0026613900000000 ] - [ 0.0007024500000000, 0.0025229100000000, -0.0013971900000000 ] - [ -0.0039932300000000, -0.0005833000000000, 0.0000835100000000 ] - [ 0.0226968100000000, -0.0038234700000000, -0.0069750600000000 ] - [ -0.0001241400000000, -0.0002245300000000, 0.0001726500000000 ] - [ 0.0000003700000000, 0.0000004100000000, -0.0000995900000000 ] - [ 0.0000108300000000, 0.0000043200000000, -0.0000964000000000 ] - [ 0.0000015800000000, 0.0000012600000000, -0.0001467100000000 ] - [ 0.0000009600000000, -0.0000102100000000, -0.0000939200000000 ] - [ -0.0003921900000000, 0.0001237300000000, -0.0000573300000000 ] - [ -0.0000122100000000, 0.0000045200000000, -0.0000973100000000 ] - [ 0.0000392100000000, -0.0003286600000000, 0.0004031500000000 ] - [ 0.0004031000000000, 0.0000832100000000, 0.0000626900000000 ] - [ 0.0000050600000000, -0.0000262500000000, -0.0000666100000000 ] - [ 0.0003254200000000, -0.0003782400000000, -0.0036735900000000 ] - [ -0.0000166400000000, -0.0000695500000000, 0.0001042700000000 ] - [ -0.0000470400000000, -0.0000092600000000, -0.0000932500000000 ] - [ -0.0000021500000000, -0.0000043100000000, -0.0000887600000000 ] - [ 0.0000067500000000, 0.0000331500000000, -0.0001216900000000 ] - [ -0.0000010700000000, 0.0000009100000000, -0.0001065800000000 ] - [ 0.0000461300000000, -0.0000004000000000, -0.0001095100000000 ] - [ 0.0000014200000000, 0.0000006800000000, -0.0001053000000000 ] - [ 0.0000003400000000, -0.0000011900000000, -0.0001057600000000 ] - [ 0.0000019500000000, 0.0000015200000000, -0.0001065600000000 ] - [ -0.0000005900000000, 0.0000006500000000, -0.0001284700000000 ] - [ -0.1726044400000000, 0.0405961800000000, -0.0026670200000000 ] - [ 0.0087331700000000, -0.0249265300000000, -0.0017312500000000 ] - [ 0.0003480900000000, 0.0003531400000000, 0.0008169100000000 ] - [ 0.0087330400000000, 0.0042296700000000, -0.0121023700000000 ] - [ -0.0026820400000000, -0.0020801100000000, -0.0025708200000000 ] - [ -0.0001636500000000, -0.0005979900000000, -0.0005118000000000 ] - [ -0.0031806700000000, 0.0005282100000000, 0.0011143600000000 ] - [ 0.0065621900000000, 0.0175447700000000, -0.0003283900000000 ] - [ 0.0059502100000000, -0.0051044600000000, 0.0158820000000000 ] - [ 0.0495266600000000, 0.0015112700000000, -0.0023592700000000 ] - [ -0.0009280600000000, -0.0000586700000000, 0.0000972400000000 ] - [ 0.0038134000000000, -0.0035500800000000, 0.0073380500000000 ] - [ 0.0014593500000000, 0.0000353900000000, 0.0004550900000000 ] - [ 0.0000527900000000, 0.0006255500000000, 0.0004756500000000 ] - [ 0.0026560100000000, 0.0013683000000000, -0.0088002800000000 ] - [ 0.0006689200000000, -0.0009098500000000, -0.0011983100000000 ] - [ 0.0000251100000000, -0.0000098200000000, 0.0000844500000000 ] - [ -0.0000038100000000, 0.0000229400000000, 0.0000915100000000 ] - [ -0.0000064800000000, 0.0000031400000000, 0.0000418800000000 ] - [ 0.0000009600000000, -0.0000019600000000, 0.0000421300000000 ] - [ 0.0000049800000000, 0.0000014900000000, 0.0000423000000000 ] - [ 0.0000521800000000, -0.0004940700000000, -0.0007034300000000 ] - [ 0.0000654300000000, 0.0000398000000000, 0.0000259000000000 ] - [ 0.0000005300000000, -0.0000021300000000, 0.0000807200000000 ] - [ -0.0000021300000000, -0.0000016300000000, 0.0000775000000000 ] - [ -0.0000249300000000, -0.0000056100000000, 0.0000866300000000 ] - [ -0.0006635500000000, -0.0000443800000000, 0.0003617100000000 ] - [ 0.0000055200000000, 0.0000051900000000, 0.0002410100000000 ] - [ 0.0008743400000000, -0.0001467200000000, 0.0003224700000000 ] - [ -0.0000944700000000, 0.0004942900000000, 0.0005267600000000 ] - [ 0.0000032400000000, -0.0000566200000000, -0.0000636100000000 ] - [ -0.0000933300000000, 0.0000508800000000, 0.0000467700000000 ] - [ 0.0000255300000000, -0.0000101300000000, 0.0000913300000000 ] - [ -0.0000011700000000, 0.0000211200000000, 0.0000928800000000 ] - [ -0.0000331900000000, 0.0000138800000000, 0.0000110100000000 ] - [ -0.0000028000000000, -0.0000397600000000, -0.0000404600000000 ] - [ 0.0000266800000000, 0.0000191000000000, 0.0000336900000000 ] - [ 0.0000008600000000, 0.0000016800000000, 0.0000836300000000 ] - [ 0.0000113100000000, 0.0000114700000000, 0.0000778000000000 ] - [ -0.0000025300000000, -0.0000069600000000, 0.0000764000000000 ] - [ 0.0000179500000000, -0.0000018800000000, 0.0001919000000000 ] - [ -0.0000239200000000, -0.0000080500000000, 0.0000867100000000 ] - [ -0.0000210900000000, -0.0000142900000000, 0.0000761600000000 ] - [ -0.0000011000000000, 0.0000013900000000, 0.0000514400000000 ] - [ 0.0000181000000000, -0.0000102800000000, 0.0000785000000000 ] - [ 0.0000018500000000, 0.0000229500000000, 0.0000782900000000 ] - [ -0.0000044500000000, -0.0000158200000000, 0.0000780500000000 ] - [ -0.0000298200000000, 0.0000167000000000, 0.0000714700000000 ]- atom: 34 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007951100000000, 0.0037462000000000, 0.0007547600000000 ] - [ 0.0000456100000000, -0.0000493100000000, 0.0000630100000000 ] - [ 0.0000386400000000, -0.0000212300000000, 0.0000536200000000 ] - [ 0.0011318200000000, -0.0045306200000000, -0.0025950800000000 ] - [ -0.0172542200000000, 0.0012364000000000, -0.0007248600000000 ] - [ -0.0530291100000000, 0.0240942000000000, -0.0209506000000000 ] - [ -0.0091042300000000, 0.0070682300000000, 0.0024958100000000 ] - [ -0.0037708100000000, -0.0000026300000000, 0.0008728000000000 ] - [ 0.0075328100000000, -0.0021237100000000, 0.0025519300000000 ] - [ -0.0006626400000000, -0.0025524200000000, 0.0013869500000000 ] - [ 0.0040148900000000, 0.0005755400000000, -0.0000759800000000 ] - [ -0.0214398800000000, 0.0030806400000000, 0.0058017000000000 ] - [ 0.0001148700000000, 0.0002251900000000, -0.0002056800000000 ] - [ 0.0000003200000000, -0.0000000500000000, 0.0001225800000000 ] - [ -0.0000050600000000, -0.0000003400000000, 0.0000918800000000 ] - [ 0.0000005300000000, -0.0000025500000000, 0.0001709100000000 ] - [ -0.0000015400000000, 0.0000033800000000, 0.0000895300000000 ] - [ 0.0003899400000000, -0.0001195000000000, 0.0000261200000000 ] - [ 0.0000056900000000, -0.0000009400000000, 0.0000926700000000 ] - [ -0.0000327300000000, 0.0003280300000000, -0.0004337600000000 ] - [ -0.0004009500000000, -0.0000867000000000, -0.0000873100000000 ] - [ -0.0000056700000000, 0.0000275700000000, 0.0000879900000000 ] - [ -0.0003356300000000, 0.0003803600000000, 0.0036527300000000 ] - [ 0.0000149400000000, 0.0000702700000000, -0.0000914100000000 ] - [ 0.0000516500000000, 0.0000133600000000, 0.0000963200000000 ] - [ 0.0000019200000000, 0.0000042200000000, 0.0001201500000000 ] - [ -0.0000075100000000, -0.0000389900000000, 0.0001242300000000 ] - [ -0.0000013400000000, 0.0000006000000000, 0.0000882900000000 ] - [ -0.0000531200000000, 0.0000048800000000, 0.0001112500000000 ] - [ 0.0000010200000000, 0.0000008800000000, 0.0000879300000000 ] - [ 0.0000002200000000, -0.0000011100000000, 0.0000884200000000 ] - [ -0.0000020500000000, -0.0000010800000000, 0.0001305600000000 ] - [ -0.0000028800000000, 0.0000016600000000, 0.0000967300000000 ] - [ 0.1734673100000000, -0.0424885300000000, 0.0045009200000000 ] - [ -0.0087959500000000, 0.0249396500000000, 0.0017604600000000 ] - [ -0.0003834400000000, -0.0003077600000000, -0.0008354500000000 ] - [ -0.0087062700000000, -0.0043414200000000, 0.0122305300000000 ] - [ 0.0027837600000000, 0.0020001700000000, 0.0024318700000000 ] - [ 0.0001576300000000, 0.0005993800000000, 0.0005241600000000 ] - [ 0.0031920200000000, -0.0004413700000000, -0.0009761800000000 ] - [ -0.0065604900000000, -0.0175855600000000, 0.0004100700000000 ] - [ -0.0060067300000000, 0.0050716000000000, -0.0157892700000000 ] - [ -0.0490954000000000, -0.0015405300000000, 0.0024079300000000 ] - [ 0.0009215600000000, 0.0000467500000000, -0.0000792600000000 ] - [ -0.0038191000000000, 0.0036069900000000, -0.0075055900000000 ] - [ -0.0014562900000000, -0.0000278400000000, -0.0004170400000000 ] - [ -0.0000405700000000, -0.0006184000000000, -0.0004461000000000 ] - [ -0.0027002600000000, -0.0013952400000000, 0.0087789400000000 ] - [ -0.0007455900000000, 0.0009347100000000, 0.0011813300000000 ] - [ -0.0000021500000000, -0.0000033700000000, -0.0000554700000000 ] - [ -0.0000015300000000, 0.0000006200000000, -0.0000647500000000 ] - [ -0.0000286700000000, 0.0000167200000000, -0.0000801700000000 ] - [ 0.0000007200000000, -0.0000278400000000, -0.0000772500000000 ] - [ 0.0000271500000000, 0.0000153300000000, -0.0000792200000000 ] - [ -0.0000477100000000, 0.0005031800000000, 0.0007220700000000 ] - [ -0.0000429600000000, -0.0000150500000000, -0.0000112200000000 ] - [ -0.0000003000000000, 0.0000024600000000, -0.0000341100000000 ] - [ -0.0000020900000000, -0.0000021100000000, -0.0000976600000000 ] - [ 0.0000015200000000, -0.0000014700000000, -0.0000571000000000 ] - [ 0.0006466400000000, 0.0000285400000000, -0.0003195300000000 ] - [ -0.0000082700000000, -0.0000034700000000, -0.0002931800000000 ] - [ -0.0008644500000000, 0.0001366100000000, -0.0002856400000000 ] - [ 0.0000970700000000, -0.0004758100000000, -0.0004861700000000 ] - [ -0.0000132400000000, 0.0000248600000000, 0.0000821100000000 ] - [ 0.0000313200000000, -0.0000143600000000, -0.0000420600000000 ] - [ -0.0000015900000000, -0.0000038200000000, -0.0000612600000000 ] - [ -0.0000029700000000, 0.0000012400000000, -0.0000656700000000 ] - [ -0.0000054000000000, 0.0000080200000000, -0.0000573300000000 ] - [ 0.0000043400000000, 0.0000043800000000, -0.0000033100000000 ] - [ 0.0000106600000000, 0.0000011000000000, -0.0000782300000000 ] - [ 0.0000008300000000, 0.0000021600000000, -0.0000842200000000 ] - [ 0.0000100600000000, 0.0000112900000000, -0.0000622100000000 ] - [ 0.0000018400000000, 0.0000080900000000, -0.0000274800000000 ] - [ -0.0000203500000000, -0.0000030900000000, -0.0002145200000000 ] - [ 0.0000024400000000, 0.0000006400000000, -0.0000570100000000 ] - [ 0.0000051600000000, 0.0000007800000000, -0.0000471300000000 ] - [ -0.0000014700000000, 0.0000012000000000, -0.0001156300000000 ] - [ -0.0000081700000000, 0.0000047700000000, -0.0000449900000000 ] - [ 0.0000018100000000, -0.0000071200000000, -0.0000454600000000 ] - [ -0.0000045700000000, -0.0000144600000000, -0.0000599800000000 ] - [ -0.0000285300000000, 0.0000168900000000, -0.0000677100000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014419500000000, 0.0008325100000000, 0.0083018100000000 ] - [ 0.0001148800000000, -0.0000663200000000, -0.0030931900000000 ] - [ 0.0000377100000000, -0.0000217700000000, -0.0030692900000000 ] - [ 0.0043712300000000, -0.0025237300000000, -0.0019874700000000 ] - [ -0.0000974800000000, 0.0050707100000000, 0.0270552300000000 ] - [ 0.0113327700000000, -0.0065429800000000, 0.0384268500000000 ] - [ -0.0044401000000000, -0.0024509300000000, 0.0270552300000000 ] - [ -0.0008549400000000, 0.0004936000000000, -0.0059748700000000 ] - [ 0.0002707100000000, -0.0001562900000000, 0.0221934100000000 ] - [ 0.0041213700000000, 0.0014594100000000, -0.0021508200000000 ] - [ 0.0007967900000000, -0.0042989100000000, -0.0021508200000000 ] - [ -0.0016066200000000, 0.0009275800000000, 0.0381183000000000 ] - [ -0.0010520400000000, 0.0006074000000000, -0.0043477000000000 ] - [ 0.0000015300000000, -0.0000008800000000, -0.0043287100000000 ] - [ 0.0000941800000000, 0.0000626000000000, -0.0037193900000000 ] - [ 0.0000147400000000, -0.0000085100000000, -0.0043543000000000 ] - [ -0.0000071200000000, -0.0001128600000000, -0.0037193900000000 ] - [ -0.0000894700000000, 0.0000516600000000, -0.0032543400000000 ] - [ -0.0000944300000000, 0.0000545200000000, -0.0037108200000000 ] - [ -0.0005385200000000, -0.0004218700000000, -0.0039195000000000 ] - [ 0.0000960900000000, 0.0006773000000000, -0.0039195000000000 ] - [ -0.0000610700000000, 0.0000352600000000, -0.0044762300000000 ] - [ 0.0016087700000000, -0.0009288300000000, -0.0062391400000000 ] - [ -0.0000697700000000, 0.0000402800000000, -0.0042441100000000 ] - [ 0.0000973800000000, -0.0000033700000000, -0.0036811800000000 ] - [ -0.0000138800000000, 0.0000080200000000, -0.0043173600000000 ] - [ 0.0000516100000000, -0.0000826500000000, -0.0036811800000000 ] - [ -0.0000141000000000, 0.0000081400000000, -0.0038042400000000 ] - [ -0.0000968400000000, 0.0000559100000000, -0.0038011200000000 ] - [ 0.0000025100000000, -0.0000128800000000, -0.0038038400000000 ] - [ 0.0000124100000000, 0.0000042600000000, -0.0038038400000000 ] - [ 0.0000074600000000, -0.0000043100000000, -0.0045007700000000 ] - [ -0.0000014900000000, 0.0000008600000000, -0.0044014100000000 ] - [ -0.0043500500000000, 0.0025115000000000, -0.1472053800000000 ] - [ 0.0006234200000000, -0.0023522000000000, -0.0166470600000000 ] - [ -0.0010828000000000, 0.0006251500000000, -0.0054816300000000 ] - [ -0.0135791000000000, -0.0060197000000000, 0.0076648500000000 ] - [ -0.0015763300000000, 0.0147696900000000, 0.0076648500000000 ] - [ -0.0005715300000000, 0.0003299700000000, 0.0027764900000000 ] - [ -0.0032244500000000, 0.0097455300000000, 0.0096237300000000 ] - [ -0.0001716100000000, 0.0000990800000000, -0.0155654300000000 ] - [ 0.0127370800000000, -0.0073537600000000, 0.0131414800000000 ] - [ 0.0023487700000000, 0.0006362000000000, -0.0166470600000000 ] - [ -0.0002045400000000, -0.0008169800000000, 0.0017462800000000 ] - [ 0.0066976600000000, -0.0038669000000000, 0.0049571100000000 ] - [ 0.0007670500000000, -0.0004428500000000, 0.0042083100000000 ] - [ 0.0006052500000000, 0.0005856200000000, 0.0017462800000000 ] - [ -0.0100521100000000, -0.0020803100000000, 0.0096237300000000 ] - [ -0.0016009600000000, 0.0009243100000000, -0.0045826000000000 ] - [ 0.0000874800000000, -0.0000505100000000, 0.0027936400000000 ] - [ 0.0000045500000000, 0.0000987900000000, 0.0027617300000000 ] - [ 0.0004521600000000, -0.0002610600000000, 0.0023760500000000 ] - [ -0.0000009900000000, 0.0005257000000000, 0.0023802600000000 ] - [ -0.0004557700000000, -0.0002619900000000, 0.0023802600000000 ] - [ -0.0003521100000000, 0.0002032900000000, 0.0025390300000000 ] - [ 0.0000607200000000, 0.0001451600000000, 0.0027352300000000 ] - [ -0.0000033700000000, 0.0000019400000000, 0.0026191300000000 ] - [ 0.0000007000000000, -0.0000004100000000, 0.0032799400000000 ] - [ -0.0000832800000000, -0.0000533400000000, 0.0027617300000000 ] - [ -0.0005760100000000, -0.0004976600000000, 0.0021070900000000 ] - [ 0.0001252300000000, -0.0000723000000000, 0.0032665200000000 ] - [ 0.0008316300000000, -0.0004801400000000, 0.0037221700000000 ] - [ 0.0001429800000000, 0.0007476700000000, 0.0021070900000000 ] - [ -0.0000953500000000, -0.0001251600000000, 0.0027352300000000 ] - [ -0.0000388000000000, 0.0000224000000000, 0.0025392400000000 ] - [ 0.0000809800000000, -0.0000467500000000, 0.0027931500000000 ] - [ 0.0000041300000000, 0.0000969800000000, 0.0027616700000000 ] - [ 0.0004392600000000, -0.0002536100000000, 0.0022648800000000 ] - [ -0.0000606400000000, 0.0005021700000000, 0.0024094800000000 ] - [ -0.0004652100000000, -0.0001985700000000, 0.0024094800000000 ] - [ -0.0000008200000000, 0.0000004700000000, 0.0032904900000000 ] - [ 0.0000242900000000, 0.0000208800000000, 0.0027230800000000 ] - [ -0.0000136200000000, 0.0000078700000000, 0.0026196600000000 ] - [ 0.0001058900000000, -0.0000611300000000, 0.0033119600000000 ] - [ -0.0000819200000000, -0.0000520700000000, 0.0027616700000000 ] - [ -0.0005099900000000, -0.0002969200000000, 0.0024119200000000 ] - [ -0.0000003400000000, 0.0000002000000000, 0.0031557200000000 ] - [ 0.0005079500000000, -0.0002932700000000, 0.0024143000000000 ] - [ 0.0000021400000000, 0.0005901200000000, 0.0024119200000000 ] - [ -0.0000059300000000, -0.0000314800000000, 0.0027230800000000 ] - [ -0.0000440200000000, 0.0000254100000000, 0.0027129600000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015269500000000, -0.0008815800000000, -0.0084293100000000 ] - [ -0.0000373100000000, 0.0000215400000000, 0.0030454600000000 ] - [ 0.0000381700000000, -0.0000220400000000, 0.0030188500000000 ] - [ -0.0043719100000000, 0.0025241300000000, 0.0020400800000000 ] - [ 0.0000926200000000, -0.0058424200000000, -0.0264299200000000 ] - [ -0.0114471300000000, 0.0066090000000000, -0.0383467100000000 ] - [ 0.0051059900000000, 0.0028410000000000, -0.0264299200000000 ] - [ 0.0008535000000000, -0.0004927700000000, 0.0059699900000000 ] - [ -0.0003117400000000, 0.0001799900000000, -0.0220401700000000 ] - [ -0.0041443100000000, -0.0014723200000000, 0.0021251700000000 ] - [ -0.0007970900000000, 0.0043252400000000, 0.0021251700000000 ] - [ 0.0026596300000000, -0.0015355400000000, -0.0389428400000000 ] - [ 0.0010571500000000, -0.0006103500000000, 0.0043181600000000 ] - [ -0.0000016400000000, 0.0000009400000000, 0.0043562400000000 ] - [ -0.0000884200000000, -0.0000579000000000, 0.0037168500000000 ] - [ -0.0000132000000000, 0.0000076200000000, 0.0043792000000000 ] - [ 0.0000059300000000, 0.0001055300000000, 0.0037168500000000 ] - [ 0.0000846100000000, -0.0000488500000000, 0.0032303300000000 ] - [ 0.0000868200000000, -0.0000501300000000, 0.0037081300000000 ] - [ 0.0005379100000000, 0.0004181300000000, 0.0038934300000000 ] - [ -0.0000931500000000, -0.0006749100000000, 0.0038934300000000 ] - [ 0.0000591500000000, -0.0000341500000000, 0.0045001500000000 ] - [ -0.0015994800000000, 0.0009234600000000, 0.0061887200000000 ] - [ 0.0000683100000000, -0.0000394400000000, 0.0042626000000000 ] - [ -0.0000928700000000, 0.0000083500000000, 0.0036854800000000 ] - [ 0.0000132400000000, -0.0000076500000000, 0.0043502600000000 ] - [ -0.0000536700000000, 0.0000762500000000, 0.0036854800000000 ] - [ 0.0000111600000000, -0.0000064400000000, 0.0037881700000000 ] - [ 0.0000887900000000, -0.0000512600000000, 0.0038057400000000 ] - [ -0.0000008800000000, 0.0000145300000000, 0.0037883600000000 ] - [ -0.0000130200000000, -0.0000065100000000, 0.0037883600000000 ] - [ -0.0000083600000000, 0.0000048200000000, 0.0045272100000000 ] - [ -0.0000026700000000, 0.0000015400000000, 0.0043712600000000 ] - [ 0.0027859800000000, -0.0016084900000000, 0.1465489300000000 ] - [ -0.0006531200000000, 0.0024136400000000, 0.0166758500000000 ] - [ 0.0010356800000000, -0.0005979500000000, 0.0054007100000000 ] - [ 0.0133645800000000, 0.0058725100000000, -0.0075629700000000 ] - [ 0.0015965500000000, -0.0145103200000000, -0.0075629700000000 ] - [ 0.0005723300000000, -0.0003304300000000, -0.0027691800000000 ] - [ 0.0032715900000000, -0.0098884700000000, -0.0097778100000000 ] - [ 0.0001628000000000, -0.0000939900000000, 0.0155742100000000 ] - [ -0.0124882400000000, 0.0072100900000000, -0.0128824800000000 ] - [ -0.0024168400000000, -0.0006412000000000, 0.0166758500000000 ] - [ 0.0001906100000000, 0.0008080200000000, -0.0017156900000000 ] - [ -0.0068041200000000, 0.0039283600000000, -0.0050982400000000 ] - [ -0.0007633900000000, 0.0004407400000000, -0.0041969500000000 ] - [ -0.0006044600000000, -0.0005690900000000, -0.0017156900000000 ] - [ 0.0101994500000000, 0.0021109600000000, -0.0097778100000000 ] - [ 0.0015536900000000, -0.0008970200000000, 0.0046333800000000 ] - [ -0.0000676200000000, 0.0000390400000000, -0.0027650700000000 ] - [ -0.0000105800000000, -0.0000779500000000, -0.0027346700000000 ] - [ -0.0004877800000000, 0.0002816200000000, -0.0024117300000000 ] - [ 0.0000020600000000, -0.0005584700000000, -0.0024137000000000 ] - [ 0.0004846800000000, 0.0002774500000000, -0.0024137000000000 ] - [ 0.0003494000000000, -0.0002017200000000, -0.0025331800000000 ] - [ -0.0000430700000000, -0.0001218000000000, -0.0027153500000000 ] - [ 0.0000030900000000, -0.0000017800000000, -0.0025761200000000 ] - [ -0.0000028800000000, 0.0000016600000000, -0.0032990300000000 ] - [ 0.0000622200000000, 0.0000481400000000, -0.0027346700000000 ] - [ 0.0005578900000000, 0.0004830100000000, -0.0020730200000000 ] - [ -0.0001271900000000, 0.0000734400000000, -0.0033123300000000 ] - [ -0.0008158300000000, 0.0004710200000000, -0.0036748400000000 ] - [ -0.0001393500000000, -0.0007246500000000, -0.0020730200000000 ] - [ 0.0000839500000000, 0.0000982000000000, -0.0027153500000000 ] - [ -0.0000194100000000, 0.0000112100000000, -0.0025330100000000 ] - [ -0.0000607000000000, 0.0000350500000000, -0.0027654800000000 ] - [ -0.0000087800000000, -0.0000779600000000, -0.0027349200000000 ] - [ -0.0004781900000000, 0.0002760800000000, -0.0023065900000000 ] - [ 0.0000621000000000, -0.0005407300000000, -0.0024512400000000 ] - [ 0.0004993400000000, 0.0002165900000000, -0.0024512400000000 ] - [ -0.0000005000000000, 0.0000002900000000, -0.0032955400000000 ] - [ -0.0000085400000000, -0.0000005500000000, -0.0027027900000000 ] - [ 0.0000122500000000, -0.0000070700000000, -0.0025756900000000 ] - [ -0.0001072200000000, 0.0000619000000000, -0.0033315900000000 ] - [ 0.0000631200000000, 0.0000465800000000, -0.0027349200000000 ] - [ 0.0004958900000000, 0.0002846700000000, -0.0023855600000000 ] - [ -0.0000030100000000, 0.0000017400000000, -0.0032152900000000 ] - [ -0.0004988300000000, 0.0002880000000000, -0.0023854700000000 ] - [ 0.0000014200000000, -0.0005717900000000, -0.0023855600000000 ] - [ -0.0000037900000000, 0.0000076700000000, -0.0027027900000000 ] - [ -0.0000103100000000, 0.0000059600000000, -0.0027059000000000 ]- atom: 36 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004574700000000, -0.0003155900000000, -0.0031522100000000 ] - [ -0.0000130500000000, -0.0001481100000000, -0.0001958400000000 ] - [ 0.0000381600000000, -0.0000216300000000, -0.0005495900000000 ] - [ 0.1035173900000000, -0.0509701800000000, 0.0457272600000000 ] - [ 0.0158256100000000, 0.0015525800000000, 0.0063108700000000 ] - [ 0.0001540200000000, 0.0041387700000000, 0.0054276400000000 ] - [ 0.0431406700000000, 0.0151379400000000, 0.0296778000000000 ] - [ -0.0003191500000000, -0.0000383100000000, -0.0006325300000000 ] - [ -0.0072913600000000, -0.0008095500000000, 0.0060607700000000 ] - [ -0.0000971800000000, -0.0002045600000000, -0.0004339500000000 ] - [ 0.0003367800000000, 0.0000675800000000, -0.0007434600000000 ] - [ -0.0005339900000000, -0.0029076300000000, 0.0013554200000000 ] - [ 0.0000197200000000, 0.0000536100000000, -0.0007881400000000 ] - [ -0.0000011300000000, -0.0000018900000000, -0.0007336400000000 ] - [ -0.0000082800000000, 0.0000020500000000, -0.0006399400000000 ] - [ -0.0000066600000000, -0.0000319700000000, -0.0005610300000000 ] - [ 0.0000051000000000, -0.0000023200000000, -0.0006514400000000 ] - [ 0.0029008100000000, -0.0002066700000000, -0.0009215600000000 ] - [ 0.0000079400000000, 0.0000087100000000, -0.0006489100000000 ] - [ 0.0004054500000000, 0.0022170000000000, -0.0011072100000000 ] - [ -0.0028579300000000, -0.0005863000000000, -0.0005860500000000 ] - [ 0.0000679200000000, 0.0000558400000000, -0.0009254400000000 ] - [ -0.0008074100000000, -0.0041080600000000, 0.0011553800000000 ] - [ 0.0000025200000000, 0.0000027600000000, -0.0007679500000000 ] - [ 0.0000231900000000, 0.0000123400000000, -0.0006377400000000 ] - [ 0.0000004700000000, 0.0000001400000000, -0.0007294900000000 ] - [ -0.0000006000000000, -0.0000243400000000, -0.0006312300000000 ] - [ -0.0000030100000000, 0.0000017100000000, -0.0006611900000000 ] - [ -0.0000251500000000, 0.0000109100000000, -0.0006355300000000 ] - [ 0.0000014400000000, -0.0000018000000000, -0.0006602200000000 ] - [ 0.0000025400000000, -0.0000002200000000, -0.0006606400000000 ] - [ -0.0000001500000000, -0.0000000600000000, -0.0007634700000000 ] - [ -0.0000018900000000, 0.0000005700000000, -0.0007665400000000 ] - [ 0.0003791200000000, 0.0003117600000000, -0.0010608800000000 ] - [ 0.0049057400000000, 0.0064956100000000, -0.0118997900000000 ] - [ -0.2317068600000000, 0.0421726100000000, -0.0927650300000000 ] - [ 0.0069756900000000, -0.0193421600000000, -0.0038380600000000 ] - [ 0.0419669500000000, -0.0008529900000000, -0.0050778900000000 ] - [ 0.0000260000000000, 0.0000153800000000, 0.0007091400000000 ] - [ -0.0006222100000000, 0.0000838900000000, 0.0001072000000000 ] - [ 0.0148018300000000, -0.0107024700000000, 0.0205094800000000 ] - [ 0.0072575900000000, 0.0183079300000000, -0.0026360800000000 ] - [ -0.0027303400000000, 0.0023697400000000, 0.0016465300000000 ] - [ -0.0000541500000000, -0.0000403400000000, 0.0004382000000000 ] - [ -0.0000984800000000, -0.0003983900000000, -0.0000748100000000 ] - [ 0.0000355100000000, -0.0000557100000000, 0.0003971300000000 ] - [ -0.0000030800000000, 0.0000507000000000, 0.0003031900000000 ] - [ 0.0000631800000000, 0.0004478300000000, 0.0007215800000000 ] - [ 0.0009872000000000, 0.0002862700000000, 0.0003962000000000 ] - [ -0.0000025400000000, -0.0000033600000000, 0.0004764200000000 ] - [ -0.0000112900000000, -0.0000076400000000, 0.0004373600000000 ] - [ 0.0000701400000000, -0.0000366700000000, 0.0003969300000000 ] - [ 0.0000025700000000, 0.0000829000000000, 0.0003988700000000 ] - [ -0.0000706100000000, -0.0000393700000000, 0.0003942800000000 ] - [ 0.0024672700000000, -0.0033184300000000, 0.0065309900000000 ] - [ -0.0006197000000000, -0.0001051400000000, 0.0006564000000000 ] - [ 0.0000068700000000, -0.0000020600000000, 0.0005127900000000 ] - [ -0.0000031500000000, -0.0000052200000000, 0.0005446200000000 ] - [ -0.0000033100000000, 0.0000117300000000, 0.0004998500000000 ] - [ -0.0011620300000000, 0.0004668700000000, 0.0003546000000000 ] - [ -0.0000670600000000, -0.0002984100000000, 0.0000271900000000 ] - [ 0.0002117900000000, 0.0001935200000000, -0.0001995900000000 ] - [ 0.0012827300000000, 0.0007304700000000, -0.0035705100000000 ] - [ 0.0000005100000000, 0.0003488800000000, 0.0007785700000000 ] - [ 0.0007998200000000, -0.0000637800000000, 0.0009152400000000 ] - [ 0.0000229900000000, -0.0000138600000000, 0.0004879800000000 ] - [ -0.0000022600000000, 0.0000239700000000, 0.0004856400000000 ] - [ 0.0000683100000000, -0.0000354600000000, 0.0003931200000000 ] - [ 0.0000019000000000, 0.0000800300000000, 0.0003977100000000 ] - [ -0.0000677100000000, -0.0000373500000000, 0.0003896500000000 ] - [ 0.0000010300000000, 0.0000018300000000, 0.0005662800000000 ] - [ 0.0000132000000000, 0.0000126800000000, 0.0004740200000000 ] - [ 0.0000001400000000, 0.0000009300000000, 0.0004738300000000 ] - [ -0.0000033600000000, -0.0000083500000000, 0.0005421700000000 ] - [ -0.0000215900000000, -0.0000102800000000, 0.0004885400000000 ] - [ -0.0000938500000000, -0.0000565600000000, 0.0004262200000000 ] - [ -0.0000012600000000, 0.0000010100000000, 0.0005152200000000 ] - [ 0.0000909000000000, -0.0000527000000000, 0.0004283100000000 ] - [ 0.0000017600000000, 0.0001070100000000, 0.0004275500000000 ] - [ -0.0000046300000000, -0.0000182400000000, 0.0004752400000000 ] - [ -0.0000315600000000, 0.0000181000000000, 0.0004681900000000 ]- atom: 36 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003744400000000, 0.0002716500000000, 0.0030969100000000 ] - [ 0.0000949100000000, 0.0001047300000000, 0.0001409100000000 ] - [ 0.0000393100000000, -0.0000216000000000, 0.0004910600000000 ] - [ -0.0988704300000000, 0.0475556900000000, -0.0429822800000000 ] - [ -0.0158422400000000, -0.0018759500000000, -0.0061122700000000 ] - [ -0.0000963500000000, -0.0041515000000000, -0.0053736700000000 ] - [ -0.0459825100000000, -0.0169168300000000, -0.0317431300000000 ] - [ 0.0003167300000000, 0.0000380000000000, 0.0006095600000000 ] - [ 0.0072986800000000, 0.0006902500000000, -0.0059435400000000 ] - [ 0.0000941400000000, 0.0002046500000000, 0.0004089300000000 ] - [ -0.0003357000000000, -0.0000651000000000, 0.0007164800000000 ] - [ 0.0004949200000000, 0.0029172200000000, -0.0013475700000000 ] - [ -0.0000181900000000, -0.0000533400000000, 0.0007473400000000 ] - [ 0.0000024100000000, 0.0000021000000000, 0.0007466700000000 ] - [ 0.0000146000000000, 0.0000018600000000, 0.0006270800000000 ] - [ 0.0000097400000000, 0.0000306900000000, 0.0005762100000000 ] - [ -0.0000057100000000, -0.0000046400000000, 0.0006390900000000 ] - [ -0.0028964600000000, 0.0001906800000000, 0.0008952400000000 ] - [ -0.0000139300000000, -0.0000055200000000, 0.0006362800000000 ] - [ -0.0004204900000000, -0.0022073500000000, 0.0010705600000000 ] - [ 0.0028565300000000, 0.0005887800000000, 0.0005336800000000 ] - [ -0.0000712700000000, -0.0000552100000000, 0.0009361300000000 ] - [ 0.0008305300000000, 0.0041061900000000, -0.0011936000000000 ] - [ -0.0000026700000000, -0.0000019500000000, 0.0007723900000000 ] - [ -0.0000185900000000, -0.0000083900000000, 0.0006318800000000 ] - [ -0.0000000200000000, -0.0000003600000000, 0.0007514600000000 ] - [ -0.0000002100000000, 0.0000187100000000, 0.0006254700000000 ] - [ 0.0000011300000000, -0.0000003300000000, 0.0006345900000000 ] - [ 0.0000189700000000, -0.0000071300000000, 0.0006295800000000 ] - [ 0.0000015500000000, 0.0000032000000000, 0.0006344600000000 ] - [ -0.0000014300000000, -0.0000022200000000, 0.0006349400000000 ] - [ 0.0000005100000000, 0.0000003500000000, 0.0007773900000000 ] - [ -0.0000010700000000, 0.0000015700000000, 0.0007251900000000 ] - [ -0.0003516200000000, -0.0003494600000000, 0.0010577300000000 ] - [ -0.0049692800000000, -0.0064417300000000, 0.0118688600000000 ] - [ 0.2297301500000000, -0.0365894300000000, 0.0920425000000000 ] - [ -0.0069633400000000, 0.0192683100000000, 0.0037877100000000 ] - [ -0.0418463000000000, 0.0008730000000000, 0.0049934900000000 ] - [ -0.0000235200000000, -0.0000111500000000, -0.0006937100000000 ] - [ 0.0006478300000000, -0.0000614200000000, -0.0000922500000000 ] - [ -0.0148090300000000, 0.0108096600000000, -0.0207603100000000 ] - [ -0.0072851700000000, -0.0183331800000000, 0.0025895300000000 ] - [ 0.0027351200000000, -0.0022836300000000, -0.0015267200000000 ] - [ 0.0000392000000000, 0.0000264900000000, -0.0004022600000000 ] - [ 0.0000933300000000, 0.0004008500000000, 0.0000256100000000 ] - [ -0.0000274500000000, 0.0000508400000000, -0.0003596300000000 ] - [ 0.0000074400000000, -0.0000350800000000, -0.0002645000000000 ] - [ -0.0000675400000000, -0.0004816300000000, -0.0006977800000000 ] - [ -0.0010484700000000, -0.0002469000000000, -0.0003776400000000 ] - [ 0.0000259600000000, -0.0000095800000000, -0.0004409100000000 ] - [ 0.0000069800000000, 0.0000307300000000, -0.0004044900000000 ] - [ -0.0001038200000000, 0.0000557800000000, -0.0004301400000000 ] - [ 0.0000001500000000, -0.0001116300000000, -0.0004290900000000 ] - [ 0.0001022300000000, 0.0000554400000000, -0.0004260300000000 ] - [ -0.0024853300000000, 0.0032964600000000, -0.0064536600000000 ] - [ 0.0006426200000000, 0.0001304000000000, -0.0006279900000000 ] - [ -0.0000062700000000, 0.0000021300000000, -0.0004598200000000 ] - [ -0.0000004400000000, 0.0000013000000000, -0.0005570700000000 ] - [ -0.0000192200000000, -0.0000189900000000, -0.0004651100000000 ] - [ 0.0011431700000000, -0.0005003700000000, -0.0003512300000000 ] - [ 0.0000685500000000, 0.0003014300000000, -0.0000733500000000 ] - [ -0.0001961600000000, -0.0001944300000000, 0.0002515700000000 ] - [ -0.0012711400000000, -0.0007178400000000, 0.0036388600000000 ] - [ -0.0000124100000000, -0.0003784300000000, -0.0007534500000000 ] - [ -0.0008592800000000, 0.0000956700000000, -0.0009077100000000 ] - [ 0.0000015600000000, -0.0000002900000000, -0.0004518800000000 ] - [ -0.0000014600000000, -0.0000016100000000, -0.0004521200000000 ] - [ -0.0001055800000000, 0.0000569200000000, -0.0004338500000000 ] - [ 0.0000003100000000, -0.0001152300000000, -0.0004362200000000 ] - [ 0.0001050400000000, 0.0000567200000000, -0.0004302600000000 ] - [ 0.0000011700000000, 0.0000018300000000, -0.0005592500000000 ] - [ 0.0000090100000000, 0.0000100600000000, -0.0004522000000000 ] - [ -0.0000001100000000, 0.0000000500000000, -0.0004187100000000 ] - [ 0.0000006600000000, 0.0000033600000000, -0.0005561500000000 ] - [ 0.0000005000000000, 0.0000027300000000, -0.0004525000000000 ] - [ 0.0000775200000000, 0.0000423700000000, -0.0003915900000000 ] - [ -0.0000007700000000, 0.0000014500000000, -0.0005718200000000 ] - [ -0.0000794500000000, 0.0000464100000000, -0.0003891400000000 ] - [ 0.0000024100000000, -0.0000900900000000, -0.0003891100000000 ] - [ -0.0000042600000000, -0.0000126200000000, -0.0004514400000000 ] - [ -0.0000264700000000, 0.0000154300000000, -0.0004581700000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009126600000000, -0.0005269300000000, -0.0039947100000000 ] - [ -0.0003852000000000, 0.0002224000000000, -0.0025037900000000 ] - [ 0.0000380500000000, -0.0000219700000000, -0.0026766600000000 ] - [ 0.0370211300000000, -0.0213741600000000, 0.0416839100000000 ] - [ 0.0047679900000000, -0.0264702100000000, 0.0466717900000000 ] - [ 0.0055985800000000, -0.0032323400000000, -0.0016545800000000 ] - [ 0.0253078700000000, 0.0091059000000000, 0.0466717900000000 ] - [ -0.0000614800000000, 0.0000354900000000, -0.0028926100000000 ] - [ -0.0022423200000000, 0.0012946000000000, 0.0231524700000000 ] - [ -0.0005423000000000, -0.0004247600000000, -0.0034350300000000 ] - [ 0.0000967000000000, 0.0006820300000000, -0.0034350300000000 ] - [ -0.0044370000000000, 0.0025617000000000, -0.0028599300000000 ] - [ 0.0001027500000000, -0.0000593200000000, -0.0038587100000000 ] - [ -0.0000090200000000, 0.0000052100000000, -0.0037646800000000 ] - [ 0.0000721100000000, -0.0000004200000000, -0.0032259200000000 ] - [ -0.0000390400000000, 0.0000225400000000, -0.0035557100000000 ] - [ 0.0000364200000000, -0.0000622400000000, -0.0032259200000000 ] - [ 0.0010157000000000, -0.0005864100000000, -0.0067280800000000 ] - [ -0.0000723000000000, 0.0000417400000000, -0.0032771700000000 ] - [ 0.0022800600000000, 0.0026196900000000, -0.0021345200000000 ] - [ -0.0011286800000000, -0.0032844300000000, -0.0021345200000000 ] - [ 0.0004271800000000, -0.0002466300000000, -0.0041004400000000 ] - [ -0.0011110200000000, 0.0006414500000000, 0.0083770000000000 ] - [ 0.0000152600000000, -0.0000088100000000, -0.0037970100000000 ] - [ 0.0000828000000000, 0.0000564600000000, -0.0032340600000000 ] - [ 0.0000014900000000, -0.0000008600000000, -0.0037586700000000 ] - [ -0.0000075000000000, -0.0000999400000000, -0.0032340600000000 ] - [ -0.0000116000000000, 0.0000066900000000, -0.0033131300000000 ] - [ -0.0000842400000000, 0.0000486400000000, -0.0032226200000000 ] - [ 0.0000023500000000, -0.0000109900000000, -0.0033128600000000 ] - [ 0.0000106900000000, 0.0000034600000000, -0.0033128600000000 ] - [ -0.0000013800000000, 0.0000008000000000, -0.0039158900000000 ] - [ -0.0000027300000000, 0.0000015800000000, -0.0038306900000000 ] - [ 0.0008341100000000, -0.0004815800000000, -0.0054107600000000 ] - [ -0.0095779600000000, -0.0083901700000000, 0.0075498900000000 ] - [ -0.0921464500000000, 0.0532007800000000, -0.1494843000000000 ] - [ 0.0012276200000000, -0.0051381100000000, -0.0140470200000000 ] - [ 0.0050635400000000, 0.0015059000000000, -0.0140470200000000 ] - [ 0.0001370400000000, -0.0000791200000000, 0.0029615600000000 ] - [ 0.0001802500000000, -0.0004041600000000, 0.0017645700000000 ] - [ 0.0212665300000000, -0.0122782400000000, 0.0135212800000000 ] - [ -0.0002469000000000, 0.0001425500000000, -0.0156321900000000 ] - [ 0.0024771200000000, 0.0124898400000000, 0.0075498900000000 ] - [ -0.0004450200000000, -0.0001022000000000, 0.0021298200000000 ] - [ -0.0002907200000000, 0.0001678400000000, 0.0020157000000000 ] - [ 0.0003893500000000, -0.0002247900000000, 0.0019266500000000 ] - [ -0.0001340000000000, 0.0004365000000000, 0.0021298200000000 ] - [ 0.0004401400000000, 0.0000459800000000, 0.0017645700000000 ] - [ 0.0002719500000000, -0.0001570100000000, 0.0040312200000000 ] - [ 0.0000436500000000, -0.0000252000000000, 0.0023013400000000 ] - [ -0.0000773900000000, 0.0000309200000000, 0.0024456600000000 ] - [ 0.0003966100000000, -0.0002289800000000, 0.0020865300000000 ] - [ 0.0000081500000000, 0.0004615100000000, 0.0020662700000000 ] - [ -0.0003956100000000, -0.0002378100000000, 0.0020662700000000 ] - [ 0.0079187200000000, -0.0045718700000000, 0.0079547000000000 ] - [ -0.0003355200000000, -0.0003410100000000, 0.0021178500000000 ] - [ 0.0000335900000000, -0.0000193900000000, 0.0023292700000000 ] - [ -0.0000073300000000, 0.0000042300000000, 0.0028391800000000 ] - [ -0.0000654700000000, 0.0000515600000000, 0.0024456600000000 ] - [ -0.0004187300000000, 0.0041976400000000, 0.0034426700000000 ] - [ -0.0002753100000000, 0.0001589500000000, 0.0020026700000000 ] - [ -0.0002948400000000, 0.0001702300000000, -0.0020046900000000 ] - [ -0.0038446300000000, -0.0017361800000000, 0.0034426700000000 ] - [ 0.0001275700000000, 0.0004610800000000, 0.0021178500000000 ] - [ 0.0001110800000000, -0.0000641300000000, 0.0038804300000000 ] - [ 0.0000711400000000, -0.0000410700000000, 0.0024093500000000 ] - [ -0.0000030100000000, 0.0000784400000000, 0.0024119200000000 ] - [ 0.0003948100000000, -0.0002279400000000, 0.0020827100000000 ] - [ 0.0000048400000000, 0.0004568800000000, 0.0020618600000000 ] - [ -0.0003932500000000, -0.0002326300000000, 0.0020618600000000 ] - [ 0.0000006700000000, -0.0000003800000000, 0.0028625600000000 ] - [ 0.0000208400000000, 0.0000172200000000, 0.0023706400000000 ] - [ 0.0000016700000000, -0.0000009600000000, 0.0022888600000000 ] - [ -0.0000077100000000, 0.0000044500000000, 0.0028393400000000 ] - [ -0.0000694400000000, -0.0000366100000000, 0.0024119200000000 ] - [ -0.0004442800000000, -0.0002583800000000, 0.0020984800000000 ] - [ -0.0000015100000000, 0.0000008700000000, 0.0027430300000000 ] - [ 0.0004422500000000, -0.0002553300000000, 0.0020983000000000 ] - [ 0.0000016200000000, 0.0005139500000000, 0.0020984800000000 ] - [ -0.0000044900000000, -0.0000266600000000, 0.0023706400000000 ] - [ -0.0000392600000000, 0.0000226700000000, 0.0023649000000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008396300000000, 0.0004847600000000, 0.0039429600000000 ] - [ 0.0004605700000000, -0.0002659100000000, 0.0024519900000000 ] - [ 0.0000384000000000, -0.0000221700000000, 0.0026202600000000 ] - [ -0.0362229400000000, 0.0209133300000000, -0.0417899100000000 ] - [ -0.0048193000000000, 0.0277416000000000, -0.0470210400000000 ] - [ -0.0056307500000000, 0.0032509100000000, 0.0016562900000000 ] - [ -0.0264345800000000, -0.0096971600000000, -0.0470210400000000 ] - [ 0.0000572400000000, -0.0000330500000000, 0.0028679800000000 ] - [ 0.0022326800000000, -0.0012890400000000, -0.0232826200000000 ] - [ 0.0005460700000000, 0.0004257100000000, 0.0034140900000000 ] - [ -0.0000956500000000, -0.0006857600000000, 0.0034140900000000 ] - [ 0.0044658300000000, -0.0025783500000000, 0.0028784700000000 ] - [ -0.0001036100000000, 0.0000598200000000, 0.0038198500000000 ] - [ 0.0000093800000000, -0.0000054200000000, 0.0037840200000000 ] - [ -0.0000657500000000, 0.0000046400000000, 0.0032157700000000 ] - [ 0.0000410300000000, -0.0000236900000000, 0.0035734600000000 ] - [ -0.0000368900000000, 0.0000546200000000, 0.0032157700000000 ] - [ -0.0010024000000000, 0.0005787300000000, 0.0066695300000000 ] - [ 0.0000651800000000, -0.0000376300000000, 0.0032665100000000 ] - [ -0.0022662600000000, -0.0025965000000000, 0.0021070800000000 ] - [ 0.0011155000000000, 0.0032608900000000, 0.0021070800000000 ] - [ -0.0004261800000000, 0.0002460500000000, 0.0041133900000000 ] - [ 0.0011137000000000, -0.0006430000000000, -0.0083254300000000 ] - [ -0.0000163000000000, 0.0000094100000000, 0.0038076600000000 ] - [ -0.0000778700000000, -0.0000521000000000, 0.0032307800000000 ] - [ -0.0000016300000000, 0.0000009400000000, 0.0037824200000000 ] - [ 0.0000061800000000, 0.0000934800000000, 0.0032307800000000 ] - [ 0.0000092100000000, -0.0000053200000000, 0.0032893600000000 ] - [ 0.0000766000000000, -0.0000442300000000, 0.0032190200000000 ] - [ -0.0000000900000000, 0.0000121300000000, 0.0032899100000000 ] - [ -0.0000105500000000, -0.0000059900000000, 0.0032899100000000 ] - [ 0.0000010800000000, -0.0000006200000000, 0.0039332600000000 ] - [ -0.0000009000000000, 0.0000005200000000, 0.0037912400000000 ] - [ -0.0008181800000000, 0.0004723700000000, 0.0054712100000000 ] - [ 0.0097528300000000, 0.0085482800000000, -0.0076787300000000 ] - [ 0.0925931700000000, -0.0534586900000000, 0.1506582000000000 ] - [ -0.0012165800000000, 0.0050780200000000, 0.0140093300000000 ] - [ -0.0050059800000000, -0.0014854200000000, 0.0140093300000000 ] - [ -0.0001391400000000, 0.0000803300000000, -0.0029547900000000 ] - [ -0.0001674700000000, 0.0004251500000000, -0.0017341900000000 ] - [ -0.0216355200000000, 0.0124912700000000, -0.0137252200000000 ] - [ 0.0002381500000000, -0.0001375000000000, 0.0155960300000000 ] - [ -0.0025266100000000, -0.0127203300000000, -0.0076787300000000 ] - [ 0.0004329400000000, 0.0000887500000000, -0.0021008000000000 ] - [ 0.0002892400000000, -0.0001669900000000, -0.0020596200000000 ] - [ -0.0003822900000000, 0.0002207100000000, -0.0018954800000000 ] - [ 0.0001396100000000, -0.0004193100000000, -0.0021008000000000 ] - [ -0.0004519300000000, -0.0000675400000000, -0.0017341900000000 ] - [ -0.0003258000000000, 0.0001881000000000, -0.0040318900000000 ] - [ -0.0000252100000000, 0.0000145600000000, -0.0022698100000000 ] - [ 0.0000714000000000, -0.0000128400000000, -0.0024146500000000 ] - [ -0.0004304300000000, 0.0002485100000000, -0.0021170100000000 ] - [ -0.0000064200000000, -0.0004932100000000, -0.0020946900000000 ] - [ 0.0004239200000000, 0.0002521700000000, -0.0020946900000000 ] - [ -0.0078013400000000, 0.0045041100000000, -0.0078082900000000 ] - [ 0.0003476400000000, 0.0003597500000000, -0.0020922000000000 ] - [ -0.0000331800000000, 0.0000191600000000, -0.0022825500000000 ] - [ 0.0000056700000000, -0.0000032800000000, -0.0028509100000000 ] - [ 0.0000468200000000, -0.0000554200000000, -0.0024146500000000 ] - [ 0.0003974400000000, -0.0041524600000000, -0.0033587600000000 ] - [ 0.0002720900000000, -0.0001570900000000, -0.0020490000000000 ] - [ 0.0003042700000000, -0.0001756700000000, 0.0020188500000000 ] - [ 0.0037948600000000, 0.0017320300000000, -0.0033587600000000 ] - [ -0.0001377300000000, -0.0004809400000000, -0.0020922000000000 ] - [ -0.0001635500000000, 0.0000944300000000, -0.0038540300000000 ] - [ -0.0000517200000000, 0.0000298600000000, -0.0023777800000000 ] - [ -0.0000010600000000, -0.0000613900000000, -0.0023814300000000 ] - [ -0.0004322300000000, 0.0002495500000000, -0.0021203900000000 ] - [ -0.0000032700000000, -0.0004946100000000, -0.0020986400000000 ] - [ 0.0004267100000000, 0.0002501400000000, -0.0020986400000000 ] - [ -0.0000014400000000, 0.0000008300000000, -0.0028635900000000 ] - [ -0.0000063000000000, 0.0000021700000000, -0.0023451700000000 ] - [ -0.0000025700000000, 0.0000014800000000, -0.0022412600000000 ] - [ 0.0000076400000000, -0.0000044100000000, -0.0028513200000000 ] - [ 0.0000526300000000, 0.0000316100000000, -0.0023814300000000 ] - [ 0.0004299600000000, 0.0002454200000000, -0.0020697700000000 ] - [ -0.0000013300000000, 0.0000007700000000, -0.0027955900000000 ] - [ -0.0004318500000000, 0.0002493300000000, -0.0020670300000000 ] - [ 0.0000024400000000, -0.0004950700000000, -0.0020697700000000 ] - [ -0.0000050200000000, 0.0000043700000000, -0.0023451700000000 ] - [ -0.0000126500000000, 0.0000073000000000, -0.0023522300000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0039666600000000, -0.0000116000000000, -0.0000315100000000 ] - [ 0.0000373700000000, -0.0000220300000000, -0.0000283200000000 ] - [ 0.0001151900000000, -0.0000213000000000, -0.0000278700000000 ] - [ -0.0001061200000000, 0.0000010400000000, 0.0000057800000000 ] - [ 0.0000141200000000, -0.0002141900000000, 0.0003416200000000 ] - [ -0.0000783400000000, 0.0000023800000000, 0.0000046900000000 ] - [ 0.0003819800000000, -0.0000039000000000, 0.0000029700000000 ] - [ 0.0162466000000000, -0.0009453300000000, -0.0038729900000000 ] - [ 0.0000041500000000, 0.0002162400000000, -0.0003396800000000 ] - [ 0.0145705800000000, 0.0000566900000000, -0.0000161000000000 ] - [ 0.0176353100000000, 0.0017988000000000, 0.0049408800000000 ] - [ 0.0058871100000000, -0.0000146000000000, 0.0000164700000000 ] - [ -0.0051834800000000, 0.0000730800000000, -0.0000056900000000 ] - [ 0.0000015000000000, 0.0000002300000000, 0.0000093500000000 ] - [ 0.0000021300000000, 0.0000019700000000, -0.0000036400000000 ] - [ -0.0000009800000000, -0.0000006100000000, 0.0000102200000000 ] - [ -0.0000009400000000, -0.0000033500000000, -0.0000037100000000 ] - [ -0.0000010500000000, 0.0000033300000000, -0.0000216900000000 ] - [ -0.0000040200000000, 0.0000019000000000, -0.0000040000000000 ] - [ 0.0000057500000000, -0.0000002400000000, -0.0000158500000000 ] - [ 0.0000015900000000, -0.0000029600000000, -0.0000100500000000 ] - [ -0.0000001600000000, 0.0000006700000000, 0.0000087000000000 ] - [ -0.0000074500000000, 0.0000011600000000, -0.0000184800000000 ] - [ 0.0175168500000000, 0.0000312400000000, 0.0004097000000000 ] - [ 0.0000967000000000, 0.0025675100000000, -0.0009662600000000 ] - [ 0.0006270700000000, 0.0000028200000000, 0.0000136000000000 ] - [ -0.0043718700000000, -0.0000090400000000, 0.0000126700000000 ] - [ -0.0000011200000000, -0.0000260000000000, 0.0000116800000000 ] - [ 0.0000576500000000, -0.0025698700000000, 0.0009689700000000 ] - [ -0.0000448400000000, 0.0000007100000000, -0.0000101800000000 ] - [ 0.0000008800000000, 0.0000256800000000, -0.0000328200000000 ] - [ -0.0003291600000000, -0.0000012600000000, 0.0000107900000000 ] - [ 0.0000059000000000, 0.0000012400000000, -0.0000178100000000 ] - [ -0.0001469000000000, -0.0006041700000000, -0.0005599300000000 ] - [ -0.0012005100000000, 0.0000124700000000, 0.0000167200000000 ] - [ 0.0000040700000000, 0.0000246100000000, 0.0001161100000000 ] - [ 0.0000477700000000, -0.0000178000000000, -0.0000206700000000 ] - [ 0.0000429600000000, -0.0000030900000000, -0.0001590200000000 ] - [ -0.1189026000000000, -0.0009925600000000, -0.0016034600000000 ] - [ 0.0042777400000000, 0.0047370800000000, -0.0153792300000000 ] - [ 0.0006140200000000, -0.0000011200000000, 0.0000241400000000 ] - [ -0.0000472300000000, -0.0000017300000000, -0.0000075600000000 ] - [ -0.0001749400000000, 0.0005963200000000, 0.0005841500000000 ] - [ 0.0070702100000000, -0.0181059400000000, 0.0003327300000000 ] - [ 0.0004017200000000, 0.0000099500000000, -0.0000122300000000 ] - [ 0.0070946000000000, 0.0180944600000000, -0.0002966800000000 ] - [ 0.0384365800000000, 0.0000094900000000, 0.0000507200000000 ] - [ -0.0039706400000000, -0.0000450100000000, -0.0000423900000000 ] - [ 0.0041978300000000, -0.0047412700000000, 0.0155240200000000 ] - [ 0.0000110900000000, -0.0000068000000000, 0.0000159100000000 ] - [ -0.0000035400000000, 0.0000121900000000, 0.0000150800000000 ] - [ -0.0000178500000000, 0.0000099100000000, -0.0000168600000000 ] - [ 0.0000005400000000, -0.0000145500000000, -0.0000162600000000 ] - [ 0.0000153800000000, 0.0000081800000000, -0.0000180500000000 ] - [ 0.0000115400000000, 0.0000025300000000, 0.0000111400000000 ] - [ 0.0000109000000000, 0.0000125000000000, 0.0000075600000000 ] - [ -0.0000001300000000, 0.0000002200000000, 0.0000249600000000 ] - [ -0.0000034000000000, -0.0000018300000000, -0.0000083500000000 ] - [ -0.0000126400000000, -0.0000035200000000, 0.0000166700000000 ] - [ -0.0000106200000000, -0.0000050000000000, 0.0000266900000000 ] - [ -0.0000026200000000, 0.0000008800000000, -0.0000246600000000 ] - [ 0.0000040900000000, -0.0000063400000000, 0.0000148800000000 ] - [ -0.0000045700000000, 0.0000093900000000, 0.0000219600000000 ] - [ -0.0000053700000000, -0.0000162200000000, 0.0000104700000000 ] - [ -0.0000321900000000, 0.0000188100000000, 0.0000051000000000 ] - [ 0.0000587600000000, -0.0005062800000000, -0.0003345100000000 ] - [ -0.0008164100000000, 0.0000115100000000, 0.0000109600000000 ] - [ 0.0024603500000000, -0.0032815900000000, 0.0078060200000000 ] - [ -0.0032515600000000, 0.0000034000000000, 0.0000140200000000 ] - [ 0.0024911600000000, 0.0033323100000000, -0.0079129300000000 ] - [ 0.0000125200000000, 0.0000019700000000, 0.0000018900000000 ] - [ 0.0000313700000000, 0.0000058200000000, -0.0000900900000000 ] - [ 0.0019366800000000, 0.0000064100000000, 0.0000301200000000 ] - [ 0.0002445500000000, -0.0000074600000000, -0.0000224200000000 ] - [ 0.0000410100000000, 0.0004942000000000, 0.0003674100000000 ] - [ -0.0000111700000000, -0.0000013700000000, 0.0000243200000000 ] - [ -0.0000234800000000, 0.0000012300000000, -0.0000310200000000 ] - [ 0.0000022000000000, -0.0000084100000000, 0.0000102800000000 ] - [ -0.0000106600000000, 0.0000082200000000, 0.0000179300000000 ] - [ 0.0000258800000000, -0.0000152400000000, 0.0000106900000000 ] - [ -0.0000087400000000, 0.0000228300000000, 0.0001022200000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0036727700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036565700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041009000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051374200000000 ] - [ -0.0004769200000000, -0.0002753500000000, -0.0046158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008052900000000 ] - [ 0.0000000000000000, 0.0005507000000000, -0.0046158300000000 ] - [ -0.0038233900000000, 0.0022074300000000, 0.0395189500000000 ] - [ 0.0004769200000000, -0.0002753500000000, -0.0046158300000000 ] - [ 0.0000000000000000, -0.0044148700000000, 0.0395189500000000 ] - [ 0.0038233900000000, 0.0022074300000000, 0.0395189500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073048600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0208472000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051695900000000 ] - [ 0.0001126000000000, 0.0000650100000000, -0.0044318600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051557700000000 ] - [ 0.0000000000000000, -0.0001300200000000, -0.0044318600000000 ] - [ -0.0000047400000000, 0.0000027400000000, -0.0045434400000000 ] - [ -0.0001126000000000, 0.0000650100000000, -0.0044318600000000 ] - [ 0.0000000000000000, -0.0000054700000000, -0.0045434400000000 ] - [ 0.0000047400000000, 0.0000027400000000, -0.0045434400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053691600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051749100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1305795200000000 ] - [ 0.0047931400000000, 0.0027673200000000, -0.0013473600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054986300000000 ] - [ 0.0000000000000000, -0.0055346400000000, -0.0013473600000000 ] - [ -0.0000838400000000, 0.0000484000000000, -0.0045164400000000 ] - [ -0.0047931400000000, 0.0027673200000000, -0.0013473600000000 ] - [ 0.0000000000000000, -0.0000968100000000, -0.0045164400000000 ] - [ 0.0000838400000000, 0.0000484000000000, -0.0045164400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049815500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052508700000000 ] - [ -0.0005089800000000, 0.0002938600000000, 0.0027723500000000 ] - [ 0.0000000000000000, -0.0005877200000000, 0.0027723500000000 ] - [ 0.0006831800000000, -0.0003944300000000, 0.0029333200000000 ] - [ 0.0000000000000000, 0.0007888700000000, 0.0029333200000000 ] - [ -0.0006831800000000, -0.0003944300000000, 0.0029333200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2874613200000000 ] - [ -0.0154369600000000, -0.0089125300000000, 0.0173912600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043778900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036405000000000 ] - [ 0.0005089800000000, 0.0002938600000000, 0.0027723500000000 ] - [ 0.0027660600000000, 0.0015969900000000, -0.0156132200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080972800000000 ] - [ -0.0027660600000000, 0.0015969900000000, -0.0156132200000000 ] - [ 0.0000000000000000, -0.0031939700000000, -0.0156132200000000 ] - [ 0.0000000000000000, 0.0178250700000000, 0.0173912600000000 ] - [ 0.0154369600000000, -0.0089125300000000, 0.0173912600000000 ] - [ 0.0000922500000000, -0.0000532600000000, 0.0032997500000000 ] - [ 0.0000000000000000, 0.0001065200000000, 0.0032997500000000 ] - [ 0.0005464500000000, -0.0003154900000000, 0.0028406900000000 ] - [ 0.0000000000000000, 0.0006309900000000, 0.0028406900000000 ] - [ -0.0005464500000000, -0.0003154900000000, 0.0028406900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039610600000000 ] - [ 0.0000331400000000, 0.0000191300000000, 0.0032429900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031251400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039055800000000 ] - [ -0.0000922500000000, -0.0000532600000000, 0.0032997500000000 ] - [ -0.0005976800000000, -0.0003450700000000, 0.0028641000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037700400000000 ] - [ 0.0005976800000000, -0.0003450700000000, 0.0028641000000000 ] - [ 0.0000000000000000, 0.0006901400000000, 0.0028641000000000 ] - [ 0.0000000000000000, -0.0000382600000000, 0.0032429900000000 ] - [ -0.0000331400000000, 0.0000191300000000, 0.0032429900000000 ] - [ -0.0007020500000000, 0.0004053300000000, 0.0025452200000000 ] - [ 0.0000000000000000, -0.0008106500000000, 0.0025452200000000 ] - [ 0.0064215500000000, -0.0037074800000000, 0.0077968800000000 ] - [ 0.0000000000000000, 0.0074149700000000, 0.0077968800000000 ] - [ -0.0064215500000000, -0.0037074800000000, 0.0077968800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039510000000000 ] - [ -0.0000305900000000, -0.0000176600000000, 0.0032708500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055024500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065361200000000 ] - [ 0.0007020500000000, 0.0004053300000000, 0.0025452200000000 ] - [ -0.0005902300000000, -0.0003407700000000, 0.0028586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035663800000000 ] - [ 0.0005902300000000, -0.0003407700000000, 0.0028586900000000 ] - [ 0.0000000000000000, 0.0006815400000000, 0.0028586900000000 ] - [ 0.0000000000000000, 0.0000353200000000, 0.0032708500000000 ] - [ 0.0000305900000000, -0.0000176600000000, 0.0032708500000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0036732800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036177600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040707000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051772100000000 ] - [ 0.0004785000000000, 0.0002762600000000, 0.0046379200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008632200000000 ] - [ 0.0000000000000000, -0.0005525200000000, 0.0046379200000000 ] - [ 0.0029848900000000, -0.0017233300000000, -0.0390513000000000 ] - [ -0.0004785000000000, 0.0002762600000000, 0.0046379200000000 ] - [ 0.0000000000000000, 0.0034466600000000, -0.0390513000000000 ] - [ -0.0029848900000000, -0.0017233300000000, -0.0390513000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073822500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0211364000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052156200000000 ] - [ -0.0001063600000000, -0.0000614000000000, 0.0044451800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052000200000000 ] - [ 0.0000000000000000, 0.0001228100000000, 0.0044451800000000 ] - [ 0.0000035400000000, -0.0000020500000000, 0.0045336100000000 ] - [ 0.0001063600000000, -0.0000614000000000, 0.0044451800000000 ] - [ 0.0000000000000000, 0.0000040900000000, 0.0045336100000000 ] - [ -0.0000035400000000, -0.0000020500000000, 0.0045336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054123100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051619700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1394784800000000 ] - [ -0.0048231600000000, -0.0027846500000000, 0.0013468400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055547800000000 ] - [ 0.0000000000000000, 0.0055693100000000, 0.0013468400000000 ] - [ 0.0000840000000000, -0.0000485000000000, 0.0045172800000000 ] - [ 0.0048231600000000, -0.0027846500000000, 0.0013468400000000 ] - [ 0.0000000000000000, 0.0000970000000000, 0.0045172800000000 ] - [ -0.0000840000000000, -0.0000485000000000, 0.0045172800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050247300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052387100000000 ] - [ 0.0005250800000000, -0.0003031500000000, -0.0027706300000000 ] - [ 0.0000000000000000, 0.0006063100000000, -0.0027706300000000 ] - [ -0.0007194000000000, 0.0004153500000000, -0.0029825800000000 ] - [ 0.0000000000000000, -0.0008307000000000, -0.0029825800000000 ] - [ 0.0007194000000000, 0.0004153500000000, -0.0029825800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2944002100000000 ] - [ 0.0152020700000000, 0.0087769200000000, -0.0170705700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043340200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036713400000000 ] - [ -0.0005250800000000, -0.0003031500000000, -0.0027706300000000 ] - [ -0.0027896200000000, -0.0016105900000000, 0.0156691500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080037400000000 ] - [ 0.0027896200000000, -0.0016105900000000, 0.0156691500000000 ] - [ 0.0000000000000000, 0.0032211700000000, 0.0156691500000000 ] - [ 0.0000000000000000, -0.0175538300000000, -0.0170705700000000 ] - [ -0.0152020700000000, 0.0087769200000000, -0.0170705700000000 ] - [ -0.0000771200000000, 0.0000445200000000, -0.0032845700000000 ] - [ 0.0000000000000000, -0.0000890500000000, -0.0032845700000000 ] - [ -0.0005788800000000, 0.0003342200000000, -0.0028829500000000 ] - [ 0.0000000000000000, -0.0006684300000000, -0.0028829500000000 ] - [ 0.0005788800000000, 0.0003342200000000, -0.0028829500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039634500000000 ] - [ -0.0000017100000000, -0.0000009900000000, -0.0032367300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030945400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039365300000000 ] - [ 0.0000771200000000, 0.0000445200000000, -0.0032845700000000 ] - [ 0.0005853200000000, 0.0003379400000000, -0.0028420200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038272600000000 ] - [ -0.0005853200000000, 0.0003379400000000, -0.0028420200000000 ] - [ 0.0000000000000000, -0.0006758700000000, -0.0028420200000000 ] - [ 0.0000000000000000, 0.0000019800000000, -0.0032367300000000 ] - [ 0.0000017100000000, -0.0000009900000000, -0.0032367300000000 ] - [ 0.0007230300000000, -0.0004174400000000, -0.0025250000000000 ] - [ 0.0000000000000000, 0.0008348800000000, -0.0025250000000000 ] - [ -0.0065639900000000, 0.0037897200000000, -0.0079626600000000 ] - [ 0.0000000000000000, -0.0075794400000000, -0.0079626600000000 ] - [ 0.0065639900000000, 0.0037897200000000, -0.0079626600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039719200000000 ] - [ 0.0000591300000000, 0.0000341400000000, -0.0032648700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054944500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065971900000000 ] - [ -0.0007230300000000, -0.0004174400000000, -0.0025250000000000 ] - [ 0.0005795300000000, 0.0003345900000000, -0.0028435700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036363300000000 ] - [ -0.0005795300000000, 0.0003345900000000, -0.0028435700000000 ] - [ 0.0000000000000000, -0.0006691800000000, -0.0028435700000000 ] - [ 0.0000000000000000, -0.0000682700000000, -0.0032648700000000 ] - [ -0.0000591300000000, 0.0000341400000000, -0.0032648700000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0519503400000000, 0.0298159600000000, -0.0215186500000000 ] - [ 0.0000366200000000, -0.0000198000000000, -0.0000440900000000 ] - [ 0.0000374800000000, -0.0000226100000000, -0.0000163800000000 ] - [ -0.0001934200000000, 0.0002030800000000, -0.0002030100000000 ] - [ 0.0024178300000000, -0.0007095700000000, 0.0009240100000000 ] - [ -0.0016460600000000, 0.0044566000000000, 0.0017498100000000 ] - [ 0.0011826400000000, -0.0011338200000000, 0.0008249200000000 ] - [ 0.0175595900000000, 0.0030583200000000, -0.0011479900000000 ] - [ -0.0025496500000000, 0.0003425400000000, -0.0007597800000000 ] - [ 0.0272767500000000, -0.0031863300000000, -0.0090295700000000 ] - [ -0.0085029800000000, -0.0047335900000000, 0.0060608200000000 ] - [ 0.0490048700000000, 0.0168487300000000, 0.0249082100000000 ] - [ -0.0018942900000000, -0.0049660700000000, -0.0027751400000000 ] - [ 0.0000009900000000, 0.0000002100000000, -0.0000160000000000 ] - [ 0.0000031000000000, 0.0000017900000000, -0.0000253600000000 ] - [ 0.0000005400000000, -0.0000002500000000, -0.0000172700000000 ] - [ -0.0000003600000000, -0.0000043900000000, -0.0000264600000000 ] - [ -0.0000330800000000, 0.0000072000000000, -0.0000483600000000 ] - [ -0.0000041700000000, 0.0000019100000000, -0.0000260100000000 ] - [ 0.0000137500000000, -0.0000170100000000, -0.0000182900000000 ] - [ 0.0000317100000000, -0.0000100400000000, -0.0000265900000000 ] - [ 0.0000017300000000, -0.0000009400000000, -0.0000160900000000 ] - [ -0.0000304200000000, 0.0000572400000000, -0.0001398700000000 ] - [ 0.0001137800000000, 0.0003185300000000, 0.0030351800000000 ] - [ -0.0003649200000000, -0.0001171600000000, 0.0000040800000000 ] - [ -0.0000213600000000, -0.0000470600000000, 0.0000067000000000 ] - [ 0.0000935600000000, 0.0002903000000000, -0.0005683400000000 ] - [ 0.0000044800000000, 0.0000003600000000, -0.0000341900000000 ] - [ 0.0003767400000000, -0.0000171600000000, -0.0001855900000000 ] - [ 0.0000030400000000, 0.0000040500000000, -0.0000362900000000 ] - [ -0.0000068500000000, -0.0000029400000000, -0.0000321100000000 ] - [ 0.0000104500000000, 0.0000281200000000, -0.0000432300000000 ] - [ -0.0000022400000000, 0.0000004900000000, -0.0000437700000000 ] - [ -0.0031598200000000, -0.0020320300000000, -0.0032743100000000 ] - [ 0.0013515600000000, -0.0021289800000000, 0.0069077000000000 ] - [ -0.0006521800000000, 0.0000706200000000, 0.0001556900000000 ] - [ 0.0001832500000000, -0.0004129900000000, -0.0002914300000000 ] - [ 0.0010338800000000, -0.0002607900000000, -0.0003210500000000 ] - [ 0.0042119600000000, 0.0047518900000000, -0.0153377000000000 ] - [ -0.2226501800000000, -0.0535426100000000, -0.0030350000000000 ] - [ 0.0018070100000000, 0.0014909600000000, -0.0036218100000000 ] - [ -0.0002428400000000, 0.0004375400000000, 0.0002718800000000 ] - [ 0.0006885700000000, 0.0009242400000000, 0.0015948000000000 ] - [ 0.0004650300000000, -0.0009239900000000, -0.0016013900000000 ] - [ 0.0074839300000000, -0.0168784900000000, -0.0001035900000000 ] - [ -0.0021907700000000, 0.0034818800000000, 0.0029205800000000 ] - [ 0.0116322100000000, -0.0037916500000000, 0.0131766800000000 ] - [ 0.0078991700000000, 0.0257850700000000, 0.0011363200000000 ] - [ 0.0571759500000000, 0.0024194400000000, 0.0003647300000000 ] - [ 0.0000115700000000, -0.0000070000000000, 0.0000312100000000 ] - [ -0.0000029800000000, 0.0000117700000000, 0.0000310200000000 ] - [ -0.0000151000000000, 0.0000079300000000, -0.0000037200000000 ] - [ 0.0000005100000000, -0.0000118100000000, -0.0000022200000000 ] - [ 0.0000129100000000, 0.0000063800000000, -0.0000031300000000 ] - [ 0.0000208000000000, -0.0000034800000000, -0.0000339900000000 ] - [ 0.0000170900000000, 0.0000112300000000, 0.0000202100000000 ] - [ -0.0000001400000000, -0.0000002100000000, 0.0000395800000000 ] - [ -0.0000024800000000, -0.0000019500000000, 0.0000115200000000 ] - [ -0.0000127600000000, -0.0000037300000000, 0.0000323000000000 ] - [ -0.0000252900000000, -0.0000091300000000, 0.0000526700000000 ] - [ -0.0000042600000000, 0.0000051800000000, 0.0000015700000000 ] - [ 0.0000136500000000, -0.0000125100000000, 0.0000162900000000 ] - [ -0.0000041800000000, 0.0000287500000000, 0.0000871000000000 ] - [ -0.0000037100000000, -0.0000188900000000, 0.0000201300000000 ] - [ -0.0000381800000000, 0.0000195700000000, 0.0000208800000000 ] - [ 0.0000655600000000, -0.0000212400000000, 0.0000676500000000 ] - [ 0.0000173900000000, 0.0000581900000000, 0.0001553000000000 ] - [ -0.0006487300000000, 0.0000060300000000, -0.0003642900000000 ] - [ -0.0000994200000000, -0.0004412900000000, -0.0004925800000000 ] - [ 0.0008453900000000, 0.0000904500000000, -0.0001560100000000 ] - [ 0.0000002200000000, 0.0000012100000000, 0.0000182900000000 ] - [ 0.0000165400000000, 0.0000101000000000, 0.0000288700000000 ] - [ -0.0000103000000000, -0.0000128000000000, -0.0001255900000000 ] - [ 0.0000580300000000, 0.0004888100000000, 0.0007308000000000 ] - [ -0.0000733200000000, -0.0000366800000000, 0.0000252000000000 ] - [ -0.0000126900000000, -0.0000092300000000, 0.0000293900000000 ] - [ -0.0000003300000000, 0.0000056800000000, 0.0000020800000000 ] - [ 0.0000090100000000, -0.0000050000000000, 0.0000323500000000 ] - [ 0.0000017400000000, 0.0000127400000000, 0.0000331100000000 ] - [ -0.0000069200000000, -0.0000200600000000, 0.0000188600000000 ] - [ -0.0000364900000000, 0.0000142300000000, 0.0000177700000000 ]- atom: 40 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0544346600000000, -0.0316928600000000, 0.0226779200000000 ] - [ 0.0000412300000000, -0.0000245000000000, -0.0000104600000000 ] - [ 0.0000388800000000, -0.0000206000000000, -0.0000410200000000 ] - [ 0.0001862100000000, -0.0002013700000000, 0.0002128800000000 ] - [ -0.0024244200000000, 0.0006898800000000, -0.0009220000000000 ] - [ 0.0016227400000000, -0.0044963800000000, -0.0017673500000000 ] - [ -0.0011575900000000, 0.0011424000000000, -0.0008252600000000 ] - [ -0.0175925300000000, -0.0031183200000000, 0.0011982700000000 ] - [ 0.0025542900000000, -0.0003348200000000, 0.0007435500000000 ] - [ -0.0262350400000000, 0.0022505200000000, 0.0079758200000000 ] - [ 0.0085834000000000, 0.0046285400000000, -0.0059892600000000 ] - [ -0.0474015500000000, -0.0157071300000000, -0.0229557400000000 ] - [ 0.0018564500000000, 0.0050050700000000, 0.0027885600000000 ] - [ -0.0000007900000000, -0.0000000200000000, 0.0000312400000000 ] - [ 0.0000022700000000, 0.0000021700000000, 0.0000143300000000 ] - [ 0.0000011200000000, -0.0000011700000000, 0.0000338200000000 ] - [ -0.0000007500000000, -0.0000027200000000, 0.0000155300000000 ] - [ 0.0000299500000000, -0.0000053700000000, 0.0000125400000000 ] - [ -0.0000029500000000, 0.0000016400000000, 0.0000148800000000 ] - [ -0.0000111600000000, 0.0000165500000000, -0.0000166000000000 ] - [ -0.0000299900000000, 0.0000082400000000, -0.0000081000000000 ] - [ -0.0000032700000000, 0.0000020700000000, 0.0000294500000000 ] - [ 0.0000261400000000, -0.0000550900000000, 0.0000997200000000 ] - [ -0.0001214800000000, -0.0003179500000000, -0.0030538100000000 ] - [ 0.0003705300000000, 0.0001195500000000, -0.0000060800000000 ] - [ 0.0000200700000000, 0.0000472200000000, 0.0000168500000000 ] - [ -0.0000924500000000, -0.0002971900000000, 0.0005684000000000 ] - [ -0.0000071500000000, 0.0000010400000000, 0.0000092700000000 ] - [ -0.0003858900000000, 0.0000228200000000, 0.0001780900000000 ] - [ -0.0000010300000000, -0.0000026400000000, 0.0000121400000000 ] - [ 0.0000069300000000, 0.0000005200000000, 0.0000080400000000 ] - [ -0.0000107000000000, -0.0000280100000000, 0.0000591700000000 ] - [ -0.0000018000000000, 0.0000016600000000, 0.0000042400000000 ] - [ 0.0032134400000000, 0.0019762400000000, 0.0032248000000000 ] - [ -0.0013731100000000, 0.0021539200000000, -0.0068432600000000 ] - [ 0.0006170200000000, -0.0000495000000000, -0.0001911700000000 ] - [ -0.0001784100000000, 0.0003830300000000, 0.0002535300000000 ] - [ -0.0010014800000000, 0.0002733300000000, 0.0002766700000000 ] - [ -0.0042835800000000, -0.0047315400000000, 0.0152996400000000 ] - [ 0.2217673300000000, 0.0550785300000000, 0.0010652700000000 ] - [ -0.0018049300000000, -0.0015154500000000, 0.0037163700000000 ] - [ 0.0002342600000000, -0.0004404000000000, -0.0002857200000000 ] - [ -0.0007256000000000, -0.0009198000000000, -0.0015568800000000 ] - [ -0.0004712200000000, 0.0008872600000000, 0.0016101300000000 ] - [ -0.0075122300000000, 0.0169788000000000, 0.0000106600000000 ] - [ 0.0022523300000000, -0.0034094300000000, -0.0028092700000000 ] - [ -0.0116514200000000, 0.0038853600000000, -0.0133691800000000 ] - [ -0.0080219800000000, -0.0257514900000000, -0.0011091200000000 ] - [ -0.0562579400000000, -0.0023361700000000, -0.0003782900000000 ] - [ 0.0000106500000000, -0.0000060900000000, 0.0000024000000000 ] - [ -0.0000024500000000, 0.0000110800000000, -0.0000001200000000 ] - [ -0.0000197800000000, 0.0000112700000000, -0.0000301600000000 ] - [ 0.0000006100000000, -0.0000171800000000, -0.0000283200000000 ] - [ 0.0000179200000000, 0.0000098500000000, -0.0000294400000000 ] - [ -0.0000212100000000, 0.0000085300000000, 0.0000581100000000 ] - [ 0.0000047500000000, 0.0000136900000000, 0.0000004900000000 ] - [ -0.0000001300000000, 0.0000003100000000, 0.0000115800000000 ] - [ -0.0000021800000000, -0.0000018900000000, -0.0000255000000000 ] - [ -0.0000109400000000, -0.0000032800000000, 0.0000018400000000 ] - [ 0.0000072100000000, -0.0000068400000000, -0.0000120000000000 ] - [ 0.0000016700000000, -0.0000035800000000, -0.0000478700000000 ] - [ -0.0000022100000000, 0.0000052300000000, 0.0000271300000000 ] - [ 0.0000081900000000, -0.0000100700000000, -0.0000427100000000 ] - [ -0.0000071000000000, -0.0000127800000000, 0.0000035500000000 ] - [ -0.0000239300000000, 0.0000164600000000, -0.0000112200000000 ] - [ -0.0000425900000000, 0.0000075900000000, -0.0000322100000000 ] - [ -0.0000217400000000, -0.0000362500000000, -0.0001242300000000 ] - [ 0.0006126600000000, 0.0000155800000000, 0.0003188700000000 ] - [ 0.0000990000000000, 0.0004076300000000, 0.0004556200000000 ] - [ -0.0008131500000000, -0.0000680500000000, 0.0001182600000000 ] - [ 0.0000010100000000, 0.0000025200000000, -0.0000132400000000 ] - [ 0.0000041300000000, 0.0000125000000000, -0.0000081800000000 ] - [ 0.0000084200000000, 0.0000139500000000, 0.0001795500000000 ] - [ -0.0000577700000000, -0.0004990200000000, -0.0007501500000000 ] - [ 0.0000516600000000, 0.0000290500000000, 0.0000088700000000 ] - [ -0.0000046600000000, -0.0000049800000000, 0.0000035300000000 ] - [ -0.0000027300000000, -0.0000032200000000, -0.0000600500000000 ] - [ 0.0000012700000000, -0.0000012000000000, 0.0000051400000000 ] - [ 0.0000013700000000, 0.0000040400000000, 0.0000037000000000 ] - [ -0.0000033100000000, -0.0000100900000000, 0.0000032000000000 ] - [ -0.0000221600000000, 0.0000188300000000, -0.0000096700000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0175529300000000, -0.0101341900000000, 0.0224981900000000 ] - [ 0.0000281500000000, 0.0000162500000000, -0.0030277000000000 ] - [ 0.0000116400000000, 0.0000067200000000, -0.0030556400000000 ] - [ 0.0009440800000000, 0.0005450600000000, -0.0043548100000000 ] - [ 0.0009321400000000, 0.0005381700000000, -0.0062327600000000 ] - [ 0.0030724000000000, 0.0017738500000000, 0.0118739500000000 ] - [ -0.0038397900000000, 0.0009147800000000, -0.0020276600000000 ] - [ -0.0004514100000000, -0.0061612300000000, 0.0397348600000000 ] - [ -0.0011276700000000, -0.0037827400000000, -0.0020276600000000 ] - [ -0.0055614800000000, 0.0026896800000000, 0.0397348600000000 ] - [ 0.0008361600000000, 0.0004827600000000, 0.0242304300000000 ] - [ 0.0209626500000000, 0.0121027900000000, 0.0523444000000000 ] - [ -0.0046417800000000, -0.0026799300000000, -0.0017016700000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0042676400000000 ] - [ 0.0000921200000000, 0.0000531900000000, -0.0036649600000000 ] - [ 0.0000017800000000, 0.0000010300000000, -0.0042592500000000 ] - [ -0.0000017900000000, -0.0001053600000000, -0.0036649600000000 ] - [ -0.0000166300000000, -0.0000478400000000, -0.0037301100000000 ] - [ -0.0000921400000000, 0.0000511300000000, -0.0036649600000000 ] - [ -0.0000497500000000, 0.0000095100000000, -0.0037301100000000 ] - [ 0.0000180200000000, 0.0000104000000000, -0.0038315100000000 ] - [ -0.0000076900000000, -0.0000044400000000, -0.0044383500000000 ] - [ 0.0000708600000000, 0.0000409100000000, -0.0042258500000000 ] - [ -0.0017472300000000, -0.0010087700000000, -0.0067739400000000 ] - [ 0.0002628300000000, 0.0001517400000000, -0.0030379400000000 ] - [ -0.0001069900000000, -0.0000617700000000, -0.0043038300000000 ] - [ 0.0005487800000000, -0.0006023000000000, -0.0037432800000000 ] - [ -0.0000151700000000, 0.0000172300000000, -0.0037509300000000 ] - [ -0.0002472200000000, 0.0007764100000000, -0.0037432800000000 ] - [ 0.0000073400000000, -0.0000217500000000, -0.0037509300000000 ] - [ 0.0000143000000000, 0.0000082600000000, -0.0037423900000000 ] - [ 0.0000585600000000, 0.0000338100000000, -0.0044094700000000 ] - [ -0.0000025500000000, -0.0000014700000000, -0.0043381700000000 ] - [ 0.0010593400000000, 0.0108407300000000, 0.0098085000000000 ] - [ 0.0099180200000000, -0.0045029500000000, 0.0098085000000000 ] - [ 0.0000799700000000, -0.0007535400000000, 0.0017274600000000 ] - [ -0.0006126000000000, 0.0004460200000000, 0.0017274600000000 ] - [ -0.0003682300000000, -0.0002126000000000, 0.0040213600000000 ] - [ -0.0152949900000000, -0.0088305600000000, 0.0170557800000000 ] - [ -0.0033107900000000, -0.0019114900000000, -0.1685317200000000 ] - [ -0.0031049200000000, -0.0017926300000000, 0.0027745000000000 ] - [ 0.0005173300000000, 0.0002986800000000, 0.0026424400000000 ] - [ 0.0011845100000000, 0.0006838800000000, -0.0046226600000000 ] - [ 0.0010618300000000, 0.0006130500000000, -0.0059711300000000 ] - [ -0.0000167000000000, -0.0000096400000000, -0.0187597700000000 ] - [ 0.0019297800000000, 0.0157506800000000, 0.0070809700000000 ] - [ 0.0146053700000000, -0.0062041000000000, 0.0070809700000000 ] - [ 0.0006956100000000, -0.0009665200000000, -0.0189532300000000 ] - [ -0.0004892200000000, 0.0010856700000000, -0.0189532300000000 ] - [ 0.0000792400000000, -0.0000460300000000, 0.0027305400000000 ] - [ -0.0000002400000000, 0.0000916400000000, 0.0027305400000000 ] - [ 0.0004481200000000, -0.0002587800000000, 0.0023429900000000 ] - [ -0.0000000500000000, 0.0005174700000000, 0.0023429900000000 ] - [ -0.0004480300000000, -0.0002586700000000, 0.0023436400000000 ] - [ -0.0000987400000000, -0.0000570100000000, 0.0032813300000000 ] - [ 0.0000322300000000, 0.0000186100000000, 0.0027020800000000 ] - [ -0.0000006000000000, -0.0000003500000000, 0.0025879000000000 ] - [ -0.0000022800000000, -0.0000013200000000, 0.0032299500000000 ] - [ -0.0000792100000000, -0.0000457300000000, 0.0027279300000000 ] - [ -0.0004877700000000, -0.0002816100000000, 0.0022779000000000 ] - [ 0.0000083300000000, 0.0000048100000000, 0.0031075200000000 ] - [ 0.0005075100000000, -0.0002303500000000, 0.0024146900000000 ] - [ 0.0000542700000000, 0.0005546900000000, 0.0024146900000000 ] - [ -0.0000084200000000, -0.0000383300000000, 0.0026711800000000 ] - [ -0.0000374100000000, 0.0000118700000000, 0.0026711800000000 ] - [ 0.0000280800000000, 0.0000875700000000, 0.0027442700000000 ] - [ 0.0000898700000000, -0.0000194700000000, 0.0027442700000000 ] - [ 0.0006231600000000, -0.0005030600000000, 0.0020863600000000 ] - [ -0.0001240800000000, 0.0007912000000000, 0.0020863600000000 ] - [ -0.0008896600000000, -0.0005136400000000, 0.0038406600000000 ] - [ -0.0000002700000000, -0.0000001500000000, 0.0032449100000000 ] - [ 0.0000227800000000, 0.0000131500000000, 0.0027025500000000 ] - [ -0.0001801500000000, -0.0001040100000000, 0.0027343100000000 ] - [ 0.0003066500000000, 0.0001770400000000, 0.0022642100000000 ] - [ -0.0000534200000000, -0.0000308400000000, 0.0025562100000000 ] - [ -0.0005031700000000, -0.0002905000000000, 0.0023735300000000 ] - [ 0.0000056900000000, 0.0000032900000000, 0.0030924100000000 ] - [ 0.0005011700000000, -0.0002866200000000, 0.0023786800000000 ] - [ 0.0000023700000000, 0.0005773400000000, 0.0023786800000000 ] - [ -0.0000108000000000, -0.0000387000000000, 0.0026712200000000 ] - [ -0.0000389100000000, 0.0000100000000000, 0.0026712200000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0175454500000000, 0.0101298700000000, -0.0226915400000000 ] - [ 0.0000114600000000, 0.0000066200000000, 0.0029660000000000 ] - [ 0.0000272500000000, 0.0000157300000000, 0.0030000400000000 ] - [ -0.0009373800000000, -0.0005412000000000, 0.0043587000000000 ] - [ -0.0009187800000000, -0.0005304600000000, 0.0062089400000000 ] - [ -0.0030488500000000, -0.0017602500000000, -0.0117051200000000 ] - [ 0.0038094600000000, -0.0009137200000000, 0.0020407200000000 ] - [ 0.0003409900000000, 0.0073886900000000, -0.0405288100000000 ] - [ 0.0011134300000000, 0.0037559500000000, 0.0020407200000000 ] - [ 0.0065692900000000, -0.0033990400000000, -0.0405288100000000 ] - [ -0.0008496500000000, -0.0004905400000000, -0.0244306400000000 ] - [ -0.0192101100000000, -0.0110909600000000, -0.0510412500000000 ] - [ 0.0046475700000000, 0.0026832700000000, 0.0016202200000000 ] - [ 0.0000005000000000, 0.0000002900000000, 0.0042799700000000 ] - [ -0.0000863300000000, -0.0000498400000000, 0.0036505800000000 ] - [ -0.0000011200000000, -0.0000006400000000, 0.0042718100000000 ] - [ 0.0000011900000000, 0.0000977400000000, 0.0036504600000000 ] - [ 0.0000153900000000, 0.0000494900000000, 0.0036924600000000 ] - [ 0.0000852400000000, -0.0000478400000000, 0.0036504600000000 ] - [ 0.0000505600000000, -0.0000114100000000, 0.0036924600000000 ] - [ -0.0000171700000000, -0.0000099100000000, 0.0037930800000000 ] - [ 0.0000071600000000, 0.0000041400000000, 0.0044479300000000 ] - [ -0.0000722900000000, -0.0000417400000000, 0.0041821200000000 ] - [ 0.0017624000000000, 0.0010175200000000, 0.0067998000000000 ] - [ -0.0002606600000000, -0.0001504900000000, 0.0030272600000000 ] - [ 0.0001069400000000, 0.0000617400000000, 0.0043243000000000 ] - [ -0.0005529600000000, 0.0005997000000000, 0.0037353900000000 ] - [ 0.0000150400000000, -0.0000160400000000, 0.0037234400000000 ] - [ 0.0002428700000000, -0.0007787300000000, 0.0037353900000000 ] - [ -0.0000063700000000, 0.0000210500000000, 0.0037234400000000 ] - [ -0.0000151600000000, -0.0000087500000000, 0.0037151400000000 ] - [ -0.0000590300000000, -0.0000340800000000, 0.0044214600000000 ] - [ 0.0000005100000000, 0.0000002900000000, 0.0042954900000000 ] - [ -0.0010316000000000, -0.0106668400000000, -0.0095942800000000 ] - [ -0.0097535500000000, 0.0044400300000000, -0.0095942800000000 ] - [ -0.0001183400000000, 0.0007694300000000, -0.0017709100000000 ] - [ 0.0006071800000000, -0.0004872000000000, -0.0017709100000000 ] - [ 0.0004043100000000, 0.0002334300000000, -0.0040412500000000 ] - [ 0.0156169600000000, 0.0090164500000000, -0.0174105100000000 ] - [ 0.0008151600000000, 0.0004706300000000, 0.1693196800000000 ] - [ 0.0030575000000000, 0.0017652500000000, -0.0027008100000000 ] - [ -0.0005186200000000, -0.0002994300000000, -0.0026564900000000 ] - [ -0.0011956000000000, -0.0006902800000000, 0.0045921800000000 ] - [ -0.0010819700000000, -0.0006246800000000, 0.0060465400000000 ] - [ 0.0000139000000000, 0.0000080300000000, 0.0186591900000000 ] - [ -0.0019365000000000, -0.0160043000000000, -0.0071662200000000 ] - [ -0.0148283800000000, 0.0063250900000000, -0.0071662200000000 ] - [ -0.0008073800000000, 0.0007589000000000, 0.0189608300000000 ] - [ 0.0002535400000000, -0.0010786600000000, 0.0189608300000000 ] - [ -0.0000605500000000, 0.0000321100000000, -0.0026975000000000 ] - [ -0.0000024700000000, -0.0000685000000000, -0.0026975000000000 ] - [ -0.0004776800000000, 0.0002761800000000, -0.0023736600000000 ] - [ 0.0000003400000000, -0.0005517700000000, -0.0023736600000000 ] - [ 0.0004779900000000, 0.0002759700000000, -0.0023743300000000 ] - [ 0.0000994100000000, 0.0000573900000000, -0.0032568200000000 ] - [ -0.0000057400000000, -0.0000033100000000, -0.0026790900000000 ] - [ 0.0000005300000000, 0.0000003100000000, -0.0025370700000000 ] - [ -0.0000029300000000, -0.0000016900000000, -0.0032420900000000 ] - [ 0.0000592600000000, 0.0000342100000000, -0.0026930800000000 ] - [ 0.0004673700000000, 0.0002698300000000, -0.0022377700000000 ] - [ -0.0000099700000000, -0.0000057500000000, -0.0031493700000000 ] - [ -0.0004924600000000, 0.0002244200000000, -0.0023699400000000 ] - [ -0.0000518700000000, -0.0005386900000000, -0.0023699400000000 ] - [ 0.0000032500000000, -0.0000127700000000, -0.0026527500000000 ] - [ -0.0000094300000000, 0.0000092000000000, -0.0026527500000000 ] - [ -0.0000083700000000, -0.0001026900000000, -0.0027101600000000 ] - [ -0.0000931200000000, 0.0000441000000000, -0.0027101600000000 ] - [ -0.0006609600000000, 0.0005241900000000, -0.0021248100000000 ] - [ 0.0001234900000000, -0.0008345000000000, -0.0021248100000000 ] - [ 0.0009330400000000, 0.0005386900000000, -0.0038948800000000 ] - [ 0.0000029700000000, 0.0000017200000000, -0.0032385800000000 ] - [ 0.0000020600000000, 0.0000011900000000, -0.0026801300000000 ] - [ 0.0001814400000000, 0.0001047600000000, -0.0026827200000000 ] - [ -0.0003114800000000, -0.0001798300000000, -0.0022670700000000 ] - [ 0.0000344700000000, 0.0000199000000000, -0.0025198300000000 ] - [ 0.0004840000000000, 0.0002794400000000, -0.0023402600000000 ] - [ -0.0000069700000000, -0.0000040200000000, -0.0031475400000000 ] - [ -0.0004878400000000, 0.0002805300000000, -0.0023412300000000 ] - [ -0.0000009700000000, -0.0005627500000000, -0.0023412300000000 ] - [ 0.0000054000000000, -0.0000096500000000, -0.0026541400000000 ] - [ -0.0000056500000000, 0.0000095000000000, -0.0026541400000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0067383200000000, -0.0000072400000000, 0.0001457500000000 ] - [ -0.0000403300000000, -0.0000217900000000, -0.0000264700000000 ] - [ 0.0000385300000000, -0.0000214900000000, -0.0000251000000000 ] - [ -0.0108636000000000, 0.0000207500000000, 0.0000073100000000 ] - [ 0.0280820900000000, 0.0051710700000000, 0.0167167400000000 ] - [ -0.0061667000000000, 0.0000710100000000, 0.0000099900000000 ] - [ 0.0192568600000000, 0.0000596800000000, -0.0000452100000000 ] - [ 0.0001843100000000, -0.0011184700000000, 0.0006099600000000 ] - [ 0.0263429500000000, -0.0040247700000000, -0.0152216800000000 ] - [ -0.0017387200000000, -0.0000006700000000, -0.0000023500000000 ] - [ 0.0002034900000000, 0.0011131500000000, -0.0006289000000000 ] - [ -0.0029944400000000, -0.0000534300000000, 0.0000289200000000 ] - [ 0.0002205200000000, 0.0000017800000000, -0.0000159200000000 ] - [ -0.0000009800000000, 0.0000002300000000, 0.0000117400000000 ] - [ 0.0000036200000000, -0.0000010900000000, 0.0000031300000000 ] - [ -0.0000042500000000, -0.0000006400000000, 0.0000124200000000 ] - [ 0.0000058100000000, -0.0000035000000000, -0.0000018800000000 ] - [ -0.0000166700000000, 0.0002315200000000, -0.0006215400000000 ] - [ -0.0000027400000000, 0.0000050200000000, -0.0000071100000000 ] - [ 0.0003879500000000, -0.0000009700000000, -0.0000115500000000 ] - [ -0.0000103400000000, -0.0002320000000000, 0.0005918700000000 ] - [ 0.0000807300000000, 0.0000004600000000, 0.0000112100000000 ] - [ 0.0000491600000000, 0.0000029200000000, -0.0000227100000000 ] - [ 0.0000653300000000, 0.0000007900000000, 0.0000071400000000 ] - [ 0.0000008800000000, 0.0000132000000000, -0.0000113300000000 ] - [ 0.0000033700000000, -0.0000000400000000, 0.0000161800000000 ] - [ -0.0000211900000000, -0.0000028400000000, 0.0000016200000000 ] - [ -0.0000012400000000, 0.0000007000000000, -0.0000094900000000 ] - [ -0.0000048500000000, -0.0000090500000000, 0.0000142000000000 ] - [ 0.0000010700000000, 0.0000008800000000, -0.0000084300000000 ] - [ 0.0000001600000000, -0.0000011000000000, -0.0000078100000000 ] - [ -0.0000033100000000, 0.0000002700000000, 0.0000124500000000 ] - [ -0.0000034600000000, 0.0000012000000000, -0.0000157900000000 ] - [ 0.0065905200000000, 0.0175801700000000, -0.0001470100000000 ] - [ 0.0369865400000000, 0.0000305200000000, 0.0000078000000000 ] - [ 0.0147814100000000, -0.0107889900000000, 0.0215450400000000 ] - [ -0.0038236800000000, -0.0001040000000000, -0.0000946400000000 ] - [ 0.0148278900000000, 0.0107220500000000, -0.0213543800000000 ] - [ 0.0006144200000000, 0.0000050000000000, 0.0000042900000000 ] - [ 0.0018153000000000, 0.0015264900000000, -0.0030905900000000 ] - [ -0.1404675500000000, -0.0011766900000000, -0.0017538000000000 ] - [ 0.0006713800000000, 0.0000081800000000, 0.0000066900000000 ] - [ 0.0065319700000000, -0.0175474800000000, 0.0001875100000000 ] - [ -0.0000542400000000, 0.0002020500000000, 0.0001803000000000 ] - [ 0.0003434700000000, -0.0000046400000000, -0.0000356600000000 ] - [ -0.0000467200000000, -0.0002127300000000, -0.0001501200000000 ] - [ -0.0004097000000000, 0.0000066100000000, 0.0000135400000000 ] - [ -0.0008032400000000, -0.0000021200000000, 0.0000283600000000 ] - [ 0.0017762800000000, -0.0014744800000000, 0.0030656400000000 ] - [ 0.0000089100000000, -0.0000139900000000, 0.0000008700000000 ] - [ -0.0000181800000000, 0.0000119300000000, 0.0000129600000000 ] - [ -0.0000177700000000, 0.0000104600000000, -0.0000173700000000 ] - [ 0.0000016700000000, -0.0000148700000000, -0.0000177900000000 ] - [ 0.0000159500000000, 0.0000078700000000, -0.0000206700000000 ] - [ 0.0019370400000000, -0.0000026300000000, 0.0000072400000000 ] - [ 0.0000017600000000, -0.0000005500000000, -0.0001732600000000 ] - [ 0.0000067600000000, 0.0000001400000000, 0.0000225500000000 ] - [ -0.0000036900000000, -0.0000018600000000, -0.0000107700000000 ] - [ -0.0000144100000000, 0.0000039900000000, 0.0000272600000000 ] - [ -0.0001086100000000, 0.0003654100000000, 0.0003903200000000 ] - [ -0.0000466200000000, 0.0000010900000000, -0.0000265100000000 ] - [ -0.0000910500000000, -0.0003750000000000, -0.0003530600000000 ] - [ -0.0007411300000000, 0.0000099300000000, 0.0000228000000000 ] - [ 0.0000078600000000, -0.0000157700000000, 0.0000078900000000 ] - [ -0.0000408100000000, 0.0000313000000000, 0.0001826300000000 ] - [ 0.0000119400000000, -0.0000091400000000, 0.0000110700000000 ] - [ -0.0000059300000000, 0.0000113000000000, 0.0000131200000000 ] - [ -0.0000129100000000, 0.0000092500000000, 0.0000100700000000 ] - [ 0.0000039500000000, -0.0000177600000000, -0.0000219300000000 ] - [ 0.0000251600000000, 0.0000120800000000, -0.0000565200000000 ] - [ 0.0000007900000000, 0.0000019200000000, -0.0000009500000000 ] - [ 0.0000103400000000, 0.0000112500000000, 0.0000067700000000 ] - [ 0.0000064100000000, 0.0000006300000000, 0.0000236700000000 ] - [ -0.0000138800000000, -0.0000026000000000, -0.0000118000000000 ] - [ -0.0000108500000000, -0.0000015100000000, 0.0000178700000000 ] - [ -0.0000085400000000, -0.0000066400000000, 0.0000141200000000 ] - [ -0.0000019900000000, 0.0000013500000000, -0.0000327900000000 ] - [ 0.0000045500000000, -0.0000028900000000, 0.0000158000000000 ] - [ 0.0000011200000000, 0.0000080500000000, 0.0000157200000000 ] - [ -0.0000048300000000, -0.0000149900000000, 0.0000083400000000 ] - [ -0.0000293400000000, 0.0000167800000000, 0.0000020500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0597816000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028085100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029048700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007389800000000 ] - [ 0.0103195900000000, 0.0059580200000000, 0.0497404900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0168880200000000 ] - [ 0.0000000000000000, -0.0119160300000000, 0.0497404900000000 ] - [ -0.0024484200000000, 0.0014136000000000, -0.0029260500000000 ] - [ -0.0103195900000000, 0.0059580200000000, 0.0497404900000000 ] - [ 0.0000000000000000, -0.0028271900000000, -0.0029260500000000 ] - [ 0.0024484200000000, 0.0014136000000000, -0.0029260500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0140924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043912200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040866000000000 ] - [ 0.0000787900000000, 0.0000454900000000, -0.0035137800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039969200000000 ] - [ 0.0000000000000000, -0.0000909800000000, -0.0035137800000000 ] - [ 0.0007844200000000, -0.0004528800000000, -0.0039091400000000 ] - [ -0.0000787900000000, 0.0000454900000000, -0.0035137800000000 ] - [ 0.0000000000000000, 0.0009057700000000, -0.0039091400000000 ] - [ -0.0007844200000000, -0.0004528800000000, -0.0039091400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043255000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001705600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043795200000000 ] - [ 0.0001313300000000, 0.0000758200000000, -0.0034874100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040847300000000 ] - [ 0.0000000000000000, -0.0001516500000000, -0.0034874100000000 ] - [ -0.0000131900000000, 0.0000076100000000, -0.0035934900000000 ] - [ -0.0001313300000000, 0.0000758200000000, -0.0034874100000000 ] - [ 0.0000000000000000, -0.0000152300000000, -0.0035934900000000 ] - [ 0.0000131900000000, 0.0000076100000000, -0.0035934900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042452300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041566100000000 ] - [ -0.0003517100000000, 0.0002030600000000, -0.0155275900000000 ] - [ 0.0000000000000000, -0.0004061100000000, -0.0155275900000000 ] - [ 0.0207687500000000, -0.0119908500000000, 0.0137009600000000 ] - [ 0.0000000000000000, 0.0239816900000000, 0.0137009600000000 ] - [ -0.0207687500000000, -0.0119908500000000, 0.0137009600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043516400000000 ] - [ -0.0036316100000000, -0.0020967100000000, 0.0027322500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2320046800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084327600000000 ] - [ 0.0003517100000000, 0.0002030600000000, -0.0155275900000000 ] - [ 0.0000117000000000, 0.0000067600000000, 0.0018257100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029644600000000 ] - [ -0.0000117000000000, 0.0000067600000000, 0.0018257100000000 ] - [ 0.0000000000000000, -0.0000135100000000, 0.0018257100000000 ] - [ 0.0000000000000000, 0.0041934200000000, 0.0027322500000000 ] - [ 0.0036316100000000, -0.0020967100000000, 0.0027322500000000 ] - [ 0.0000623000000000, -0.0000359700000000, 0.0026061600000000 ] - [ 0.0000000000000000, 0.0000719300000000, 0.0026061600000000 ] - [ 0.0004307400000000, -0.0002486900000000, 0.0022442800000000 ] - [ 0.0000000000000000, 0.0004973800000000, 0.0022442800000000 ] - [ -0.0004307400000000, -0.0002486900000000, 0.0022442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055085100000000 ] - [ -0.0001338500000000, -0.0000772800000000, 0.0027114100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024961900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030860800000000 ] - [ -0.0000623000000000, -0.0000359700000000, 0.0026061600000000 ] - [ -0.0000176100000000, -0.0000101700000000, 0.0015923900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026909900000000 ] - [ 0.0000176100000000, -0.0000101700000000, 0.0015923900000000 ] - [ 0.0000000000000000, 0.0000203400000000, 0.0015923900000000 ] - [ 0.0000000000000000, 0.0001545600000000, 0.0027114100000000 ] - [ 0.0001338500000000, -0.0000772800000000, 0.0027114100000000 ] - [ 0.0000675100000000, -0.0000389800000000, 0.0026067200000000 ] - [ 0.0000000000000000, 0.0000779600000000, 0.0026067200000000 ] - [ 0.0004688100000000, -0.0002706700000000, 0.0022815700000000 ] - [ 0.0000000000000000, 0.0005413300000000, 0.0022815700000000 ] - [ -0.0004688100000000, -0.0002706700000000, 0.0022815700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031040900000000 ] - [ 0.0000313100000000, 0.0000180800000000, 0.0025659600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024969500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029671800000000 ] - [ -0.0000675100000000, -0.0000389800000000, 0.0026067200000000 ] - [ -0.0004812700000000, -0.0002778600000000, 0.0022751800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029726200000000 ] - [ 0.0004812700000000, -0.0002778600000000, 0.0022751800000000 ] - [ 0.0000000000000000, 0.0005557200000000, 0.0022751800000000 ] - [ 0.0000000000000000, -0.0000361600000000, 0.0025659600000000 ] - [ -0.0000313100000000, 0.0000180800000000, 0.0025659600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0639198300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027641800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028571500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007003100000000 ] - [ -0.0092494900000000, -0.0053402000000000, -0.0491793100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0169734100000000 ] - [ 0.0000000000000000, 0.0106803900000000, -0.0491793100000000 ] - [ 0.0024598400000000, -0.0014201900000000, 0.0029089600000000 ] - [ 0.0092494900000000, -0.0053402000000000, -0.0491793100000000 ] - [ 0.0000000000000000, 0.0028403700000000, 0.0029089600000000 ] - [ -0.0024598400000000, -0.0014201900000000, 0.0029089600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0142319400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043662600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041148700000000 ] - [ -0.0000722600000000, -0.0000417200000000, 0.0035130500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040252700000000 ] - [ 0.0000000000000000, 0.0000834400000000, 0.0035130500000000 ] - [ -0.0007839900000000, 0.0004526400000000, 0.0038842400000000 ] - [ 0.0000722600000000, -0.0000417200000000, 0.0035130500000000 ] - [ 0.0000000000000000, -0.0009052800000000, 0.0038842400000000 ] - [ 0.0007839900000000, 0.0004526400000000, 0.0038842400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043518200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001465300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043999200000000 ] - [ -0.0001259400000000, -0.0000727100000000, 0.0034936300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041203300000000 ] - [ 0.0000000000000000, 0.0001454200000000, 0.0034936300000000 ] - [ 0.0000129100000000, -0.0000074500000000, 0.0035798000000000 ] - [ 0.0001259400000000, -0.0000727100000000, 0.0034936300000000 ] - [ 0.0000000000000000, 0.0000149100000000, 0.0035798000000000 ] - [ -0.0000129100000000, -0.0000074500000000, 0.0035798000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042741200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041281000000000 ] - [ 0.0003852300000000, -0.0002224100000000, 0.0156171000000000 ] - [ 0.0000000000000000, 0.0004448300000000, 0.0156171000000000 ] - [ -0.0205025900000000, 0.0118371700000000, -0.0135410400000000 ] - [ 0.0000000000000000, -0.0236743500000000, -0.0135410400000000 ] - [ 0.0205025900000000, 0.0118371700000000, -0.0135410400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043602100000000 ] - [ 0.0037039500000000, 0.0021384700000000, -0.0027398900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2340380400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083941900000000 ] - [ -0.0003852300000000, -0.0002224100000000, 0.0156171000000000 ] - [ -0.0000259800000000, -0.0000150000000000, -0.0018002200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029476400000000 ] - [ 0.0000259800000000, -0.0000150000000000, -0.0018002200000000 ] - [ 0.0000000000000000, 0.0000300000000000, -0.0018002200000000 ] - [ 0.0000000000000000, -0.0042769500000000, -0.0027398900000000 ] - [ -0.0037039500000000, 0.0021384700000000, -0.0027398900000000 ] - [ -0.0000443000000000, 0.0000255700000000, -0.0025845000000000 ] - [ 0.0000000000000000, -0.0000511500000000, -0.0025845000000000 ] - [ -0.0004612400000000, 0.0002663000000000, -0.0022820200000000 ] - [ 0.0000000000000000, -0.0005326000000000, -0.0022820200000000 ] - [ 0.0004612400000000, 0.0002663000000000, -0.0022820200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054888400000000 ] - [ 0.0001684200000000, 0.0000972400000000, -0.0026998100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031102200000000 ] - [ 0.0000443000000000, 0.0000255700000000, -0.0025845000000000 ] - [ 0.0000033700000000, 0.0000019400000000, -0.0015632100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027450400000000 ] - [ -0.0000033700000000, 0.0000019400000000, -0.0015632100000000 ] - [ 0.0000000000000000, -0.0000038900000000, -0.0015632100000000 ] - [ 0.0000000000000000, -0.0001944800000000, -0.0026998100000000 ] - [ -0.0001684200000000, 0.0000972400000000, -0.0026998100000000 ] - [ -0.0000493500000000, 0.0000284900000000, -0.0025844900000000 ] - [ 0.0000000000000000, -0.0000569800000000, -0.0025844900000000 ] - [ -0.0005039600000000, 0.0002909600000000, -0.0023277000000000 ] - [ 0.0000000000000000, -0.0005819200000000, -0.0023277000000000 ] - [ 0.0005039600000000, 0.0002909600000000, -0.0023277000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031147800000000 ] - [ 0.0000007200000000, 0.0000004100000000, -0.0025548200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024581500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029920000000000 ] - [ 0.0000493500000000, 0.0000284900000000, -0.0025844900000000 ] - [ 0.0004680900000000, 0.0002702500000000, -0.0022524700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030373500000000 ] - [ -0.0004680900000000, 0.0002702500000000, -0.0022524700000000 ] - [ 0.0000000000000000, -0.0005405100000000, -0.0022524700000000 ] - [ 0.0000000000000000, -0.0000008300000000, -0.0025548200000000 ] - [ -0.0000007200000000, 0.0000004100000000, -0.0025548200000000 ]- atom: 42 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000612400000000, -0.0000232800000000, -0.0000182100000000 ] - [ 0.0004823300000000, -0.0000239000000000, -0.0000271000000000 ] - [ 0.0000385300000000, -0.0000214400000000, -0.0000260600000000 ] - [ -0.0044664400000000, -0.0000666500000000, -0.0000101600000000 ] - [ 0.0180758600000000, 0.0020052200000000, 0.0041738300000000 ] - [ -0.0069433700000000, -0.0000152800000000, 0.0000210600000000 ] - [ 0.0145482600000000, -0.0000673500000000, -0.0000015800000000 ] - [ -0.0000110500000000, 0.0002174100000000, -0.0003050100000000 ] - [ 0.0195796800000000, -0.0029436200000000, -0.0052704400000000 ] - [ 0.0003635400000000, 0.0000006500000000, -0.0000098900000000 ] - [ -0.0000119700000000, -0.0002156100000000, 0.0002880800000000 ] - [ 0.0047237200000000, 0.0000119600000000, 0.0000116700000000 ] - [ -0.0001058400000000, -0.0000000200000000, -0.0000160000000000 ] - [ 0.0000074700000000, 0.0000002500000000, 0.0000108100000000 ] - [ 0.0000034300000000, 0.0000275800000000, -0.0000251500000000 ] - [ 0.0001297900000000, -0.0000009600000000, 0.0000127400000000 ] - [ -0.0000434900000000, -0.0000031300000000, -0.0000027600000000 ] - [ 0.0001664500000000, -0.0023779700000000, 0.0008782900000000 ] - [ -0.0000020800000000, -0.0000235100000000, 0.0000196100000000 ] - [ -0.0039718900000000, 0.0000058600000000, -0.0000270000000000 ] - [ 0.0001368200000000, 0.0023834900000000, -0.0009126400000000 ] - [ -0.0003090100000000, 0.0000020800000000, 0.0000090600000000 ] - [ 0.0192917300000000, -0.0000304700000000, -0.0002346500000000 ] - [ -0.0000048700000000, 0.0000005300000000, 0.0000066600000000 ] - [ 0.0000027700000000, -0.0000000400000000, 0.0000066600000000 ] - [ -0.0000009800000000, 0.0000000200000000, 0.0000149100000000 ] - [ 0.0000037800000000, -0.0000026700000000, 0.0000005900000000 ] - [ -0.0000017000000000, 0.0000008100000000, -0.0000100000000000 ] - [ -0.0000025900000000, 0.0000041400000000, -0.0000056400000000 ] - [ 0.0000007300000000, 0.0000008200000000, -0.0000093300000000 ] - [ -0.0000002000000000, -0.0000010900000000, -0.0000090900000000 ] - [ 0.0000005400000000, 0.0000001500000000, 0.0000115200000000 ] - [ -0.0000003500000000, 0.0000012100000000, -0.0000164700000000 ] - [ 0.0060022000000000, -0.0050770200000000, 0.0125615300000000 ] - [ -0.0028367800000000, 0.0000391000000000, 0.0000460400000000 ] - [ 0.0072455000000000, 0.0183351700000000, -0.0002614200000000 ] - [ 0.0390094000000000, -0.0000142200000000, -0.0000414200000000 ] - [ 0.0072952200000000, -0.0183082300000000, 0.0002246500000000 ] - [ -0.0000443600000000, 0.0000020100000000, 0.0000042300000000 ] - [ -0.0002267900000000, 0.0004496000000000, 0.0005265600000000 ] - [ 0.0006738500000000, -0.0000136800000000, 0.0000128300000000 ] - [ -0.1279149500000000, 0.0010800000000000, 0.0014201900000000 ] - [ 0.0059551900000000, 0.0051024200000000, -0.0126617700000000 ] - [ 0.0000349300000000, -0.0000067400000000, -0.0001184300000000 ] - [ 0.0011385300000000, 0.0000032500000000, -0.0000275300000000 ] - [ 0.0000461600000000, -0.0000018500000000, 0.0001498500000000 ] - [ 0.0000447600000000, 0.0000076800000000, 0.0000173200000000 ] - [ -0.0010045500000000, -0.0000159300000000, 0.0000053100000000 ] - [ -0.0002705000000000, -0.0004230800000000, -0.0005154500000000 ] - [ 0.0000300700000000, -0.0000058600000000, 0.0001212300000000 ] - [ 0.0000172700000000, 0.0000117800000000, 0.0000131000000000 ] - [ -0.0000197100000000, 0.0000042700000000, -0.0000267600000000 ] - [ -0.0000112800000000, -0.0000148000000000, -0.0000174400000000 ] - [ 0.0000137700000000, 0.0000141600000000, -0.0000104900000000 ] - [ 0.0002460600000000, 0.0000080300000000, 0.0000239300000000 ] - [ 0.0000662700000000, 0.0005073000000000, 0.0003176100000000 ] - [ -0.0000121900000000, 0.0000002500000000, 0.0000237600000000 ] - [ 0.0000096100000000, -0.0000018700000000, -0.0000099200000000 ] - [ 0.0000070400000000, -0.0000042500000000, -0.0000913000000000 ] - [ 0.0024401000000000, 0.0029044400000000, -0.0067651900000000 ] - [ 0.0012994400000000, -0.0000030000000000, -0.0000299700000000 ] - [ 0.0024477700000000, -0.0029392600000000, 0.0068569300000000 ] - [ -0.0026168500000000, -0.0000107800000000, -0.0000095000000000 ] - [ -0.0008035200000000, -0.0000160700000000, 0.0000134400000000 ] - [ 0.0000290500000000, -0.0004753800000000, -0.0003062700000000 ] - [ 0.0000117800000000, -0.0000067900000000, 0.0000167700000000 ] - [ -0.0000020100000000, 0.0000115900000000, 0.0000138700000000 ] - [ -0.0000209400000000, 0.0000079500000000, -0.0000293800000000 ] - [ -0.0000060700000000, -0.0000177400000000, -0.0000220000000000 ] - [ 0.0000172100000000, 0.0000131700000000, -0.0000162000000000 ] - [ -0.0000003000000000, 0.0000019500000000, 0.0000001500000000 ] - [ 0.0000105600000000, 0.0000117900000000, 0.0000080500000000 ] - [ -0.0000018100000000, 0.0000006800000000, 0.0000245500000000 ] - [ 0.0000101500000000, -0.0000024000000000, -0.0000105600000000 ] - [ -0.0000114900000000, -0.0000041200000000, 0.0000135800000000 ] - [ -0.0000083100000000, -0.0000068000000000, 0.0000138900000000 ] - [ -0.0000014400000000, 0.0000013600000000, -0.0000319500000000 ] - [ 0.0000047900000000, -0.0000027400000000, 0.0000181200000000 ] - [ 0.0000016400000000, 0.0000080400000000, 0.0000167300000000 ] - [ -0.0000054100000000, -0.0000154500000000, 0.0000087800000000 ] - [ -0.0000299100000000, 0.0000168800000000, 0.0000016300000000 ]- atom: 42 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0007752800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038779400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036656800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0201841200000000 ] - [ 0.0031960200000000, 0.0018452200000000, 0.0386604500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049268400000000 ] - [ 0.0000000000000000, -0.0036904400000000, 0.0386604500000000 ] - [ 0.0007336500000000, -0.0004235700000000, -0.0047413100000000 ] - [ -0.0031960200000000, 0.0018452200000000, 0.0386604500000000 ] - [ 0.0000000000000000, 0.0008471500000000, -0.0047413100000000 ] - [ -0.0007336500000000, -0.0004235700000000, -0.0047413100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067573200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051791600000000 ] - [ 0.0001735100000000, 0.0001001800000000, -0.0044269600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058282700000000 ] - [ 0.0000000000000000, -0.0002003600000000, -0.0044269600000000 ] - [ -0.0046554000000000, 0.0026877900000000, -0.0014724200000000 ] - [ -0.0001735100000000, 0.0001001800000000, -0.0044269600000000 ] - [ 0.0000000000000000, -0.0053755900000000, -0.0014724200000000 ] - [ 0.0046554000000000, 0.0026877900000000, -0.0014724200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048880100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0784668700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051087800000000 ] - [ 0.0000982900000000, 0.0000567500000000, -0.0044456700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051638500000000 ] - [ 0.0000000000000000, -0.0001135000000000, -0.0044456700000000 ] - [ -0.0000166600000000, 0.0000096200000000, -0.0045469300000000 ] - [ -0.0000982900000000, 0.0000567500000000, -0.0044456700000000 ] - [ 0.0000000000000000, -0.0000192300000000, -0.0045469300000000 ] - [ 0.0000166600000000, 0.0000096200000000, -0.0045469300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053830600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052687200000000 ] - [ 0.0157298400000000, -0.0090816300000000, 0.0129115200000000 ] - [ 0.0000000000000000, 0.0181632500000000, 0.0129115200000000 ] - [ -0.0026355300000000, 0.0015216200000000, -0.0156460600000000 ] - [ 0.0000000000000000, -0.0030432400000000, -0.0156460600000000 ] - [ 0.0026355300000000, 0.0015216200000000, -0.0156460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036689100000000 ] - [ 0.0002949800000000, 0.0001703100000000, 0.0026684900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083635100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2189803000000000 ] - [ -0.0157298400000000, -0.0090816300000000, 0.0129115200000000 ] - [ -0.0007959200000000, -0.0004595200000000, 0.0029823000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059686800000000 ] - [ 0.0007959200000000, -0.0004595200000000, 0.0029823000000000 ] - [ 0.0000000000000000, 0.0009190400000000, 0.0029823000000000 ] - [ 0.0000000000000000, -0.0003406100000000, 0.0026684900000000 ] - [ -0.0002949800000000, 0.0001703100000000, 0.0026684900000000 ] - [ 0.0002126600000000, -0.0001227800000000, 0.0033426100000000 ] - [ 0.0000000000000000, 0.0002455600000000, 0.0033426100000000 ] - [ 0.0005351100000000, -0.0003089500000000, 0.0028362400000000 ] - [ 0.0000000000000000, 0.0006179000000000, 0.0028362400000000 ] - [ -0.0005351100000000, -0.0003089500000000, 0.0028362400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065928100000000 ] - [ 0.0007602900000000, 0.0004389500000000, 0.0022769200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030075700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039577300000000 ] - [ -0.0002126600000000, -0.0001227800000000, 0.0033426100000000 ] - [ -0.0061595600000000, -0.0035562200000000, 0.0072887800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061532300000000 ] - [ 0.0061595600000000, -0.0035562200000000, 0.0072887800000000 ] - [ 0.0000000000000000, 0.0071124500000000, 0.0072887800000000 ] - [ 0.0000000000000000, -0.0008779100000000, 0.0022769200000000 ] - [ -0.0007602900000000, 0.0004389500000000, 0.0022769200000000 ] - [ 0.0000966500000000, -0.0000558000000000, 0.0033111700000000 ] - [ 0.0000000000000000, 0.0001116000000000, 0.0033111700000000 ] - [ 0.0005349800000000, -0.0003088700000000, 0.0028319500000000 ] - [ 0.0000000000000000, 0.0006177400000000, 0.0028319500000000 ] - [ -0.0005349800000000, -0.0003088700000000, 0.0028319500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039293700000000 ] - [ 0.0000346600000000, 0.0000200100000000, 0.0032510000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031286900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039564300000000 ] - [ -0.0000966500000000, -0.0000558000000000, 0.0033111700000000 ] - [ -0.0006096900000000, -0.0003520000000000, 0.0028804900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037816300000000 ] - [ 0.0006096900000000, -0.0003520000000000, 0.0028804900000000 ] - [ 0.0000000000000000, 0.0007040000000000, 0.0028804900000000 ] - [ 0.0000000000000000, -0.0000400200000000, 0.0032510000000000 ] - [ -0.0000346600000000, 0.0000200100000000, 0.0032510000000000 ]- atom: 42 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0007020600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038103700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035978800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0199392300000000 ] - [ -0.0039374300000000, -0.0022732700000000, -0.0390414700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049729800000000 ] - [ 0.0000000000000000, 0.0045465500000000, -0.0390414700000000 ] - [ -0.0007407000000000, 0.0004276400000000, 0.0047062700000000 ] - [ 0.0039374300000000, -0.0022732700000000, -0.0390414700000000 ] - [ 0.0000000000000000, -0.0008552900000000, 0.0047062700000000 ] - [ 0.0007407000000000, 0.0004276400000000, 0.0047062700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067507200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051280700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051802900000000 ] - [ -0.0001661100000000, -0.0000959000000000, 0.0044025500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058263800000000 ] - [ 0.0000000000000000, 0.0001918100000000, 0.0044025500000000 ] - [ 0.0046215200000000, -0.0026682300000000, 0.0014421100000000 ] - [ 0.0001661100000000, -0.0000959000000000, 0.0044025500000000 ] - [ 0.0000000000000000, 0.0053364700000000, 0.0014421100000000 ] - [ -0.0046215200000000, -0.0026682300000000, 0.0014421100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048884100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0726169600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051008100000000 ] - [ -0.0000918500000000, -0.0000530300000000, 0.0044278800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051717600000000 ] - [ 0.0000000000000000, 0.0001060600000000, 0.0044278800000000 ] - [ 0.0000163500000000, -0.0000094400000000, 0.0045088500000000 ] - [ 0.0000918500000000, -0.0000530300000000, 0.0044278800000000 ] - [ 0.0000000000000000, 0.0000188800000000, 0.0045088500000000 ] - [ -0.0000163500000000, -0.0000094400000000, 0.0045088500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053838000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052113800000000 ] - [ -0.0159445300000000, 0.0092055800000000, -0.0131149200000000 ] - [ 0.0000000000000000, -0.0184111600000000, -0.0131149200000000 ] - [ 0.0025907700000000, -0.0014957800000000, 0.0155799500000000 ] - [ 0.0000000000000000, 0.0029915600000000, 0.0155799500000000 ] - [ -0.0025907700000000, -0.0014957800000000, 0.0155799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036479700000000 ] - [ -0.0002644200000000, -0.0001526600000000, -0.0026324800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084580200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2145671100000000 ] - [ 0.0159445300000000, 0.0092055800000000, -0.0131149200000000 ] - [ 0.0007835400000000, 0.0004523800000000, -0.0029452600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060284100000000 ] - [ -0.0007835400000000, 0.0004523800000000, -0.0029452600000000 ] - [ 0.0000000000000000, -0.0009047600000000, -0.0029452600000000 ] - [ 0.0000000000000000, 0.0003053300000000, -0.0026324800000000 ] - [ 0.0002644200000000, -0.0001526600000000, -0.0026324800000000 ] - [ -0.0001943700000000, 0.0001122200000000, -0.0033022800000000 ] - [ 0.0000000000000000, -0.0002244400000000, -0.0033022800000000 ] - [ -0.0005627300000000, 0.0003248900000000, -0.0028577100000000 ] - [ 0.0000000000000000, -0.0006497900000000, -0.0028577100000000 ] - [ 0.0005627300000000, 0.0003248900000000, -0.0028577100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065359100000000 ] - [ -0.0007215400000000, -0.0004165800000000, -0.0022529500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039594000000000 ] - [ 0.0001943700000000, 0.0001122200000000, -0.0033022800000000 ] - [ 0.0060493700000000, 0.0034926100000000, -0.0071417400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061649800000000 ] - [ -0.0060493700000000, 0.0034926100000000, -0.0071417400000000 ] - [ 0.0000000000000000, -0.0069852100000000, -0.0071417400000000 ] - [ 0.0000000000000000, 0.0008331700000000, -0.0022529500000000 ] - [ 0.0007215400000000, -0.0004165800000000, -0.0022529500000000 ] - [ -0.0000788600000000, 0.0000455300000000, -0.0032704600000000 ] - [ 0.0000000000000000, -0.0000910600000000, -0.0032704600000000 ] - [ -0.0005669800000000, 0.0003273500000000, -0.0028614300000000 ] - [ 0.0000000000000000, -0.0006546900000000, -0.0028614300000000 ] - [ 0.0005669800000000, 0.0003273500000000, -0.0028614300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039187700000000 ] - [ -0.0000039700000000, -0.0000022900000000, -0.0032211900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030728500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039604500000000 ] - [ 0.0000788600000000, 0.0000455300000000, -0.0032704600000000 ] - [ 0.0005932600000000, 0.0003425200000000, -0.0028431500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038242900000000 ] - [ -0.0005932600000000, 0.0003425200000000, -0.0028431500000000 ] - [ 0.0000000000000000, -0.0006850400000000, -0.0028431500000000 ] - [ 0.0000000000000000, 0.0000045800000000, -0.0032211900000000 ] - [ 0.0000039700000000, -0.0000022900000000, -0.0032211900000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000354700000000, -0.0026711400000000, -0.0044774100000000 ] - [ 0.0000394300000000, -0.0000222300000000, 0.0005300100000000 ] - [ 0.0000345200000000, -0.0000041500000000, 0.0004248300000000 ] - [ 0.0000242700000000, -0.0000463100000000, 0.0007942100000000 ] - [ -0.0003490400000000, 0.0000139600000000, 0.0006154600000000 ] - [ 0.0007656200000000, 0.0004605600000000, 0.0044557500000000 ] - [ -0.0001419600000000, 0.0003001000000000, 0.0004576200000000 ] - [ 0.0156633900000000, -0.0032739300000000, -0.0045871500000000 ] - [ 0.0003774100000000, -0.0001460600000000, 0.0007683700000000 ] - [ 0.0372710600000000, -0.0143707800000000, -0.0259439600000000 ] - [ -0.0065889500000000, 0.0012213300000000, -0.0049061100000000 ] - [ -0.0007218100000000, 0.0030232800000000, -0.0016582400000000 ] - [ 0.0971774000000000, 0.0472488400000000, -0.0411651500000000 ] - [ 0.0000000300000000, 0.0000007300000000, 0.0008014300000000 ] - [ -0.0000131900000000, -0.0000069800000000, 0.0006765000000000 ] - [ 0.0000018400000000, -0.0000001900000000, 0.0008046500000000 ] - [ -0.0000003900000000, 0.0000156300000000, 0.0006762800000000 ] - [ 0.0000077000000000, -0.0000034000000000, 0.0006783800000000 ] - [ 0.0000130900000000, -0.0000074000000000, 0.0006766000000000 ] - [ 0.0000004400000000, 0.0000079200000000, 0.0006727900000000 ] - [ -0.0000089300000000, -0.0000027700000000, 0.0006758900000000 ] - [ -0.0000010300000000, 0.0000007700000000, 0.0008351700000000 ] - [ 0.0000034200000000, 0.0000000500000000, 0.0008280300000000 ] - [ -0.0007975300000000, 0.0040664100000000, -0.0011697300000000 ] - [ 0.0028316700000000, 0.0002079700000000, 0.0009731000000000 ] - [ -0.0000962000000000, 0.0001367200000000, 0.0003379900000000 ] - [ 0.0004322700000000, -0.0021499200000000, 0.0008985500000000 ] - [ -0.0000309900000000, 0.0000120000000000, 0.0006843200000000 ] - [ -0.0027280000000000, 0.0006110500000000, 0.0004122900000000 ] - [ 0.0000071400000000, -0.0000229100000000, 0.0006959600000000 ] - [ 0.0000295900000000, 0.0000028300000000, 0.0006933500000000 ] - [ 0.0000611600000000, -0.0000573000000000, 0.0009595300000000 ] - [ -0.0000036100000000, 0.0000031500000000, 0.0007825100000000 ] - [ -0.0009098600000000, 0.0000543800000000, -0.0001824000000000 ] - [ 0.0000540300000000, -0.0006025400000000, -0.0007922200000000 ] - [ -0.0000670200000000, 0.0000304700000000, -0.0004633700000000 ] - [ -0.0000177200000000, -0.0000679100000000, -0.0003241200000000 ] - [ 0.0000501000000000, 0.0000641400000000, -0.0004082500000000 ] - [ 0.0070738300000000, -0.0180894200000000, 0.0027994500000000 ] - [ 0.0004833700000000, -0.0008770400000000, 0.0010946800000000 ] - [ -0.0000490900000000, 0.0002100400000000, 0.0000421000000000 ] - [ 0.0000408400000000, -0.0000018500000000, -0.0007996200000000 ] - [ 0.0014424900000000, -0.0000389700000000, -0.0007572000000000 ] - [ -0.2162567300000000, -0.0323423800000000, 0.0754188400000000 ] - [ 0.0097432500000000, 0.0070998100000000, -0.0174256000000000 ] - [ 0.0424252500000000, 0.0006171800000000, 0.0056553600000000 ] - [ 0.0072405000000000, 0.0197084900000000, 0.0041413100000000 ] - [ 0.0050145700000000, -0.0076754200000000, 0.0128228800000000 ] - [ -0.0022339400000000, -0.0041971700000000, -0.0019816100000000 ] - [ -0.0000013600000000, 0.0000009200000000, -0.0004890200000000 ] - [ -0.0000027800000000, -0.0000025600000000, -0.0004903600000000 ] - [ -0.0001033700000000, 0.0000595200000000, -0.0004569700000000 ] - [ 0.0000005600000000, -0.0001135300000000, -0.0004548400000000 ] - [ 0.0001014500000000, 0.0000581100000000, -0.0004560500000000 ] - [ -0.0000026600000000, 0.0000083300000000, -0.0005757500000000 ] - [ 0.0000078700000000, 0.0000112200000000, -0.0004870800000000 ] - [ -0.0000000900000000, 0.0000004300000000, -0.0004517700000000 ] - [ -0.0000021300000000, -0.0000017600000000, -0.0006129100000000 ] - [ 0.0000007700000000, 0.0000038400000000, -0.0004890000000000 ] - [ 0.0000920000000000, 0.0000464600000000, -0.0004261600000000 ] - [ -0.0000007200000000, 0.0000008200000000, -0.0006120600000000 ] - [ -0.0000933500000000, 0.0000520700000000, -0.0004184800000000 ] - [ 0.0000036700000000, -0.0001035800000000, -0.0004252300000000 ] - [ -0.0000056800000000, -0.0000121100000000, -0.0004850400000000 ] - [ -0.0000275300000000, 0.0000162000000000, -0.0004937200000000 ] - [ -0.0006437100000000, 0.0001552800000000, -0.0005556000000000 ] - [ 0.0000099000000000, -0.0004118600000000, -0.0006952800000000 ] - [ -0.0011736700000000, -0.0006577200000000, -0.0004117000000000 ] - [ 0.0011145600000000, -0.0008360700000000, 0.0033811700000000 ] - [ 0.0002242900000000, -0.0001875500000000, 0.0002733200000000 ] - [ -0.0000005300000000, 0.0000050600000000, -0.0005913400000000 ] - [ -0.0000048900000000, 0.0000109600000000, -0.0004717200000000 ] - [ -0.0000964600000000, 0.0003726700000000, 0.0000145300000000 ] - [ 0.0024372600000000, 0.0029351300000000, -0.0061447200000000 ] - [ 0.0008594300000000, 0.0001399300000000, -0.0008079500000000 ] - [ 0.0000925700000000, 0.0000476400000000, -0.0004276300000000 ] - [ 0.0000121300000000, 0.0000066300000000, -0.0006934200000000 ] - [ -0.0000942200000000, 0.0000519600000000, -0.0004220700000000 ] - [ 0.0000027100000000, -0.0001046100000000, -0.0004258900000000 ] - [ -0.0000132000000000, 0.0000024800000000, -0.0004398500000000 ] - [ -0.0000220100000000, 0.0000060400000000, -0.0004994600000000 ]- atom: 44 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000881700000000, 0.0026355600000000, 0.0044072600000000 ] - [ 0.0000384100000000, -0.0000216400000000, -0.0005821600000000 ] - [ 0.0000420600000000, -0.0000386300000000, -0.0004711200000000 ] - [ -0.0000253800000000, 0.0000479600000000, -0.0007768400000000 ] - [ 0.0003560900000000, -0.0000087700000000, -0.0006097300000000 ] - [ -0.0007627300000000, -0.0004630100000000, -0.0044276200000000 ] - [ 0.0001391100000000, -0.0003077400000000, -0.0004495300000000 ] - [ -0.0157424200000000, 0.0035622500000000, 0.0043968800000000 ] - [ -0.0003849600000000, 0.0001481100000000, -0.0007582200000000 ] - [ -0.0397853200000000, 0.0160628100000000, 0.0277967400000000 ] - [ 0.0066152100000000, -0.0010912800000000, 0.0047738000000000 ] - [ 0.0006778300000000, -0.0030357100000000, 0.0017085700000000 ] - [ -0.0926247000000000, -0.0439564100000000, 0.0386135700000000 ] - [ 0.0000001400000000, -0.0000000900000000, -0.0007771300000000 ] - [ 0.0000186000000000, 0.0000114100000000, -0.0006799100000000 ] - [ -0.0000002200000000, -0.0000008100000000, -0.0007788600000000 ] - [ -0.0000008200000000, -0.0000221500000000, -0.0006792800000000 ] - [ -0.0000109600000000, 0.0000054600000000, -0.0007056700000000 ] - [ -0.0000201500000000, 0.0000112100000000, -0.0006798300000000 ] - [ 0.0000015700000000, -0.0000080700000000, -0.0006998100000000 ] - [ 0.0000106600000000, 0.0000016900000000, -0.0007027200000000 ] - [ -0.0000006600000000, 0.0000007400000000, -0.0008121300000000 ] - [ -0.0000071100000000, 0.0000024000000000, -0.0008596600000000 ] - [ 0.0008209200000000, -0.0040546900000000, 0.0011786000000000 ] - [ -0.0028179700000000, -0.0001860300000000, -0.0009843800000000 ] - [ 0.0000997800000000, -0.0001376000000000, -0.0003072000000000 ] - [ -0.0004519400000000, 0.0021318400000000, -0.0008954600000000 ] - [ 0.0000278300000000, -0.0000102400000000, -0.0007011500000000 ] - [ 0.0027119400000000, -0.0006098100000000, -0.0003928500000000 ] - [ -0.0000053000000000, 0.0000241600000000, -0.0007118800000000 ] - [ -0.0000295000000000, -0.0000045600000000, -0.0007094300000000 ] - [ -0.0000644100000000, 0.0000584600000000, -0.0009332400000000 ] - [ -0.0000004100000000, -0.0000005800000000, -0.0008128100000000 ] - [ 0.0009385000000000, -0.0000673900000000, 0.0002117500000000 ] - [ -0.0000543900000000, 0.0006316600000000, 0.0008113800000000 ] - [ 0.0000258000000000, -0.0000077400000000, 0.0004145300000000 ] - [ 0.0000167300000000, 0.0000321700000000, 0.0002800100000000 ] - [ -0.0000136600000000, -0.0000423900000000, 0.0003628600000000 ] - [ -0.0070963500000000, 0.0181057200000000, -0.0027573900000000 ] - [ -0.0004551600000000, 0.0009327100000000, -0.0010485100000000 ] - [ 0.0000469800000000, -0.0002099000000000, 0.0000030800000000 ] - [ -0.0000450500000000, -0.0000020500000000, 0.0007797300000000 ] - [ -0.0014720600000000, 0.0000250400000000, 0.0007715800000000 ] - [ 0.2142535900000000, 0.0270072900000000, -0.0746876200000000 ] - [ -0.0097514100000000, -0.0071721800000000, 0.0175906700000000 ] - [ -0.0424011400000000, -0.0006261900000000, -0.0055842800000000 ] - [ -0.0072241100000000, -0.0196664300000000, -0.0041006200000000 ] - [ -0.0050851600000000, 0.0076146700000000, -0.0127421200000000 ] - [ 0.0022101500000000, 0.0041330600000000, 0.0018847200000000 ] - [ 0.0000241000000000, -0.0000139400000000, 0.0005167400000000 ] - [ -0.0000030400000000, 0.0000267300000000, 0.0005158400000000 ] - [ 0.0000674900000000, -0.0000393200000000, 0.0004177300000000 ] - [ 0.0000005200000000, 0.0000838200000000, 0.0004188600000000 ] - [ -0.0000698200000000, -0.0000409500000000, 0.0004182200000000 ] - [ 0.0000016000000000, -0.0000029200000000, 0.0005923900000000 ] - [ 0.0000144000000000, 0.0000143900000000, 0.0005015600000000 ] - [ -0.0000002500000000, 0.0000001200000000, 0.0004976400000000 ] - [ -0.0000026900000000, -0.0000017200000000, 0.0005909200000000 ] - [ -0.0000250900000000, -0.0000108300000000, 0.0005170900000000 ] - [ -0.0001093500000000, -0.0000618000000000, 0.0004615900000000 ] - [ -0.0000018400000000, 0.0000011800000000, 0.0005585700000000 ] - [ 0.0001043200000000, -0.0000578600000000, 0.0004579500000000 ] - [ 0.0000011600000000, 0.0001216800000000, 0.0004649500000000 ] - [ -0.0000053800000000, -0.0000196300000000, 0.0005018200000000 ] - [ -0.0000351100000000, 0.0000203700000000, 0.0004964300000000 ] - [ 0.0006653400000000, -0.0001687200000000, 0.0005781900000000 ] - [ -0.0000168300000000, 0.0004314300000000, 0.0007206200000000 ] - [ 0.0011310200000000, 0.0006988800000000, 0.0004047800000000 ] - [ -0.0011028600000000, 0.0008070200000000, -0.0034413700000000 ] - [ -0.0001842100000000, 0.0002006000000000, -0.0003255600000000 ] - [ 0.0000016900000000, -0.0000010400000000, 0.0005894900000000 ] - [ 0.0000260500000000, 0.0000120700000000, 0.0004856300000000 ] - [ 0.0000992500000000, -0.0003724300000000, 0.0000353300000000 ] - [ -0.0024542800000000, -0.0029130400000000, 0.0060652400000000 ] - [ -0.0008786500000000, -0.0001427500000000, 0.0008388300000000 ] - [ -0.0001090500000000, -0.0000608100000000, 0.0004557400000000 ] - [ -0.0000155900000000, -0.0000037000000000, 0.0006276100000000 ] - [ 0.0001038100000000, -0.0000577000000000, 0.0004543400000000 ] - [ 0.0000000100000000, 0.0001211800000000, 0.0004574900000000 ] - [ 0.0000036300000000, -0.0000326700000000, 0.0004561400000000 ] - [ -0.0000369800000000, 0.0000281100000000, 0.0005026200000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042300200000000, -0.0024422000000000, -0.0012175000000000 ] - [ 0.0000186900000000, 0.0000107900000000, -0.0026752500000000 ] - [ 0.0000386000000000, 0.0000222800000000, -0.0025490600000000 ] - [ -0.0000988500000000, -0.0000570700000000, -0.0037753200000000 ] - [ 0.0000988200000000, 0.0000570500000000, -0.0028028700000000 ] - [ -0.0014566600000000, -0.0008410000000000, -0.0057663800000000 ] - [ 0.0005296200000000, -0.0004619200000000, -0.0033645100000000 ] - [ -0.0024315500000000, -0.0241027000000000, 0.0451097900000000 ] - [ -0.0001352200000000, 0.0006896200000000, -0.0033645100000000 ] - [ -0.0220893300000000, 0.0099455700000000, 0.0451097900000000 ] - [ 0.0007913700000000, 0.0004569000000000, 0.0231228100000000 ] - [ 0.0046404700000000, 0.0026791800000000, -0.0027507200000000 ] - [ -0.0318895300000000, -0.0184114300000000, 0.0397677400000000 ] - [ 0.0000011100000000, 0.0000006400000000, -0.0037608400000000 ] - [ 0.0000809800000000, 0.0000467500000000, -0.0032343400000000 ] - [ -0.0000004000000000, -0.0000002300000000, -0.0037598700000000 ] - [ -0.0000013300000000, -0.0000934400000000, -0.0032345000000000 ] - [ -0.0000129500000000, 0.0000163300000000, -0.0033158400000000 ] - [ -0.0000815900000000, 0.0000455600000000, -0.0032345000000000 ] - [ 0.0000076600000000, -0.0000193700000000, -0.0033158400000000 ] - [ 0.0000125400000000, 0.0000072400000000, -0.0033047900000000 ] - [ 0.0000010400000000, 0.0000006000000000, -0.0039144800000000 ] - [ -0.0000174600000000, -0.0000100800000000, -0.0038580700000000 ] - [ 0.0010449900000000, 0.0006033200000000, 0.0079935800000000 ] - [ -0.0009000200000000, -0.0005196300000000, -0.0069245000000000 ] - [ 0.0006155100000000, 0.0003553700000000, -0.0035478100000000 ] - [ -0.0021906200000000, 0.0022528800000000, -0.0018549400000000 ] - [ -0.0000002200000000, -0.0000408200000000, -0.0032995500000000 ] - [ 0.0008557400000000, -0.0030235700000000, -0.0018549400000000 ] - [ -0.0000354600000000, 0.0000202200000000, -0.0032995500000000 ] - [ 0.0000015300000000, 0.0000008800000000, -0.0033466200000000 ] - [ -0.0003803300000000, -0.0002195800000000, -0.0040428000000000 ] - [ 0.0000084400000000, 0.0000048700000000, -0.0038268800000000 ] - [ 0.0000982200000000, -0.0004891400000000, 0.0017381300000000 ] - [ -0.0003744900000000, 0.0003296300000000, 0.0017381300000000 ] - [ 0.0004025700000000, -0.0000747600000000, 0.0020948000000000 ] - [ 0.0001365400000000, 0.0003860200000000, 0.0020948000000000 ] - [ -0.0003604400000000, -0.0002081000000000, 0.0018904000000000 ] - [ 0.0003116700000000, 0.0001799500000000, -0.0156182100000000 ] - [ -0.0015988100000000, -0.0009230700000000, -0.0060185000000000 ] - [ 0.0001663300000000, 0.0000960300000000, 0.0018346500000000 ] - [ -0.0001363300000000, -0.0000787100000000, 0.0029552800000000 ] - [ -0.0004480000000000, -0.0002586500000000, 0.0042190200000000 ] - [ 0.0752335500000000, 0.0434361100000000, -0.1403249700000000 ] - [ -0.0147271800000000, -0.0085027400000000, 0.0130911100000000 ] - [ -0.0056009500000000, 0.0015106500000000, -0.0139818600000000 ] - [ -0.0014922200000000, -0.0056058900000000, -0.0139818600000000 ] - [ 0.0104977200000000, -0.0094091800000000, 0.0071924200000000 ] - [ -0.0028997300000000, 0.0137958800000000, 0.0071924200000000 ] - [ 0.0000702400000000, -0.0000425200000000, 0.0024110900000000 ] - [ -0.0000017100000000, 0.0000820900000000, 0.0024110900000000 ] - [ 0.0003937200000000, -0.0002265400000000, 0.0020668400000000 ] - [ 0.0000006700000000, 0.0004542400000000, 0.0020668400000000 ] - [ -0.0003932800000000, -0.0002270600000000, 0.0020652500000000 ] - [ 0.0000088800000000, 0.0000051300000000, 0.0028593400000000 ] - [ 0.0000257200000000, 0.0000148500000000, 0.0023651600000000 ] - [ 0.0000001600000000, 0.0000001000000000, 0.0022867700000000 ] - [ -0.0000035300000000, -0.0000020400000000, 0.0028514100000000 ] - [ -0.0000708800000000, -0.0000409200000000, 0.0024129100000000 ] - [ -0.0004517200000000, -0.0002608000000000, 0.0021193800000000 ] - [ -0.0000021200000000, -0.0000012300000000, 0.0027488100000000 ] - [ 0.0004456000000000, -0.0002597900000000, 0.0021005800000000 ] - [ -0.0000021800000000, 0.0005158000000000, 0.0021005800000000 ] - [ -0.0000015700000000, -0.0000411500000000, 0.0023659100000000 ] - [ -0.0000364300000000, 0.0000192100000000, 0.0023659100000000 ] - [ 0.0003473100000000, -0.0003931500000000, 0.0021029000000000 ] - [ -0.0001668200000000, 0.0004973500000000, 0.0021029000000000 ] - [ 0.0003332000000000, 0.0043445700000000, 0.0033551700000000 ] - [ 0.0039291100000000, -0.0018837200000000, 0.0033551700000000 ] - [ 0.0002430100000000, 0.0001403000000000, -0.0020208700000000 ] - [ 0.0000081200000000, 0.0000046900000000, 0.0028513900000000 ] - [ 0.0000441900000000, 0.0000255100000000, 0.0022668000000000 ] - [ 0.0003715900000000, 0.0002145400000000, 0.0016045000000000 ] - [ -0.0067616000000000, -0.0039038100000000, 0.0071464500000000 ] - [ -0.0003102000000000, -0.0001790900000000, 0.0037048700000000 ] - [ -0.0004530200000000, -0.0002615500000000, 0.0021152400000000 ] - [ -0.0000603800000000, -0.0000348600000000, 0.0028050500000000 ] - [ 0.0004447300000000, -0.0002637800000000, 0.0020965800000000 ] - [ -0.0000060700000000, 0.0005170300000000, 0.0020965800000000 ] - [ 0.0000675200000000, -0.0000578100000000, 0.0023983700000000 ] - [ -0.0000163000000000, 0.0000873800000000, 0.0023983700000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0042495800000000, 0.0024534900000000, 0.0011933300000000 ] - [ 0.0000208900000000, 0.0000120600000000, 0.0026225200000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0025008700000000 ] - [ 0.0000976600000000, 0.0000563800000000, 0.0037925700000000 ] - [ -0.0000927000000000, -0.0000535200000000, 0.0028123700000000 ] - [ 0.0014455600000000, 0.0008345900000000, 0.0057834000000000 ] - [ -0.0005263300000000, 0.0004524900000000, 0.0033713700000000 ] - [ 0.0024118200000000, 0.0228915200000000, -0.0447654800000000 ] - [ 0.0001287000000000, -0.0006820600000000, 0.0033713700000000 ] - [ 0.0210305500000000, -0.0093570600000000, -0.0447654800000000 ] - [ -0.0007880300000000, -0.0004549700000000, -0.0230134100000000 ] - [ -0.0046189600000000, -0.0026667600000000, 0.0027916400000000 ] - [ 0.0325643800000000, 0.0188010500000000, -0.0397051500000000 ] - [ -0.0000006700000000, -0.0000003900000000, 0.0037850600000000 ] - [ -0.0000751000000000, -0.0000433600000000, 0.0032299500000000 ] - [ 0.0000011000000000, 0.0000006400000000, 0.0037839200000000 ] - [ 0.0000008200000000, 0.0000861500000000, 0.0032302000000000 ] - [ 0.0000117400000000, -0.0000142500000000, 0.0032881500000000 ] - [ 0.0000750200000000, -0.0000423600000000, 0.0032302000000000 ] - [ -0.0000064700000000, 0.0000172900000000, 0.0032881500000000 ] - [ -0.0000116000000000, -0.0000067000000000, 0.0032775100000000 ] - [ -0.0000013800000000, -0.0000008000000000, 0.0039363200000000 ] - [ 0.0000156300000000, 0.0000090200000000, 0.0038262900000000 ] - [ -0.0010392300000000, -0.0006000000000000, -0.0080822700000000 ] - [ 0.0009211500000000, 0.0005318300000000, 0.0069560400000000 ] - [ -0.0006202400000000, -0.0003580900000000, 0.0035769800000000 ] - [ 0.0022020600000000, -0.0022837800000000, 0.0018475900000000 ] - [ -0.0000004400000000, 0.0000429500000000, 0.0032824000000000 ] - [ -0.0008767800000000, 0.0030489300000000, 0.0018475900000000 ] - [ 0.0000369800000000, -0.0000218500000000, 0.0032824000000000 ] - [ -0.0000021900000000, -0.0000012600000000, 0.0033301800000000 ] - [ 0.0003827400000000, 0.0002209800000000, 0.0040684900000000 ] - [ -0.0000105000000000, -0.0000060600000000, 0.0037959000000000 ] - [ -0.0000767000000000, 0.0004725800000000, -0.0017215800000000 ] - [ 0.0003709200000000, -0.0003027100000000, -0.0017215800000000 ] - [ -0.0004382300000000, 0.0000959400000000, -0.0021385000000000 ] - [ -0.0001360300000000, -0.0004274900000000, -0.0021385000000000 ] - [ 0.0003968800000000, 0.0002291400000000, -0.0019346800000000 ] - [ -0.0003192100000000, -0.0001843000000000, 0.0156664900000000 ] - [ 0.0016143400000000, 0.0009320400000000, 0.0059985800000000 ] - [ -0.0001656000000000, -0.0000956100000000, -0.0017911900000000 ] - [ 0.0001302200000000, 0.0000751900000000, -0.0029720700000000 ] - [ 0.0004230200000000, 0.0002442300000000, -0.0041836600000000 ] - [ -0.0748011700000000, -0.0431864700000000, 0.1391251200000000 ] - [ 0.0144471800000000, 0.0083410900000000, -0.0128931700000000 ] - [ 0.0056377500000000, -0.0015166000000000, 0.0140197400000000 ] - [ 0.0015054600000000, 0.0056407300000000, 0.0140197400000000 ] - [ -0.0103185400000000, 0.0092241500000000, -0.0070553600000000 ] - [ 0.0028290800000000, -0.0135481900000000, -0.0070553600000000 ] - [ -0.0000512600000000, 0.0000282100000000, -0.0023835800000000 ] - [ -0.0000012000000000, -0.0000585000000000, -0.0023835800000000 ] - [ -0.0004242900000000, 0.0002446100000000, -0.0021028500000000 ] - [ -0.0000003100000000, -0.0004897500000000, -0.0021028500000000 ] - [ 0.0004244000000000, 0.0002450300000000, -0.0021015500000000 ] - [ -0.0000072900000000, -0.0000042100000000, -0.0028424800000000 ] - [ 0.0000009100000000, 0.0000005300000000, -0.0023485000000000 ] - [ -0.0000002000000000, -0.0000001200000000, -0.0022409400000000 ] - [ -0.0000015200000000, -0.0000008800000000, -0.0028715100000000 ] - [ 0.0000509800000000, 0.0000294300000000, -0.0023841000000000 ] - [ 0.0004324800000000, 0.0002496900000000, -0.0020836600000000 ] - [ 0.0000010500000000, 0.0000006100000000, -0.0027991500000000 ] - [ -0.0004314400000000, 0.0002546600000000, -0.0020611400000000 ] - [ 0.0000048200000000, -0.0005009700000000, -0.0020611400000000 ] - [ -0.0000036100000000, -0.0000097700000000, -0.0023540900000000 ] - [ -0.0000102700000000, 0.0000017600000000, -0.0023540900000000 ] - [ -0.0003317800000000, 0.0003817900000000, -0.0020738900000000 ] - [ 0.0001647500000000, -0.0004782300000000, -0.0020738900000000 ] - [ -0.0003727000000000, -0.0043879700000000, -0.0034459100000000 ] - [ -0.0039864400000000, 0.0018712200000000, -0.0034459100000000 ] - [ -0.0002081700000000, -0.0001201900000000, 0.0020027400000000 ] - [ -0.0000054200000000, -0.0000031300000000, -0.0028526800000000 ] - [ -0.0000193300000000, -0.0000111600000000, -0.0022497000000000 ] - [ -0.0003735000000000, -0.0002156400000000, -0.0015500900000000 ] - [ 0.0068595200000000, 0.0039603500000000, -0.0072830600000000 ] - [ 0.0002956800000000, 0.0001707100000000, -0.0036887300000000 ] - [ 0.0004353000000000, 0.0002513200000000, -0.0020869100000000 ] - [ 0.0000598300000000, 0.0000345500000000, -0.0028684400000000 ] - [ -0.0004322100000000, 0.0002580400000000, -0.0020644100000000 ] - [ 0.0000073600000000, -0.0005033300000000, -0.0020644100000000 ] - [ -0.0000731800000000, 0.0000095200000000, -0.0023872500000000 ] - [ -0.0000283400000000, -0.0000681400000000, -0.0023872500000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0058344000000000, -0.0000694300000000, -0.0000273800000000 ] - [ 0.0000437000000000, -0.0000220700000000, -0.0000286900000000 ] - [ 0.0000359000000000, -0.0000214900000000, -0.0000269000000000 ] - [ 0.0003710000000000, -0.0000012900000000, 0.0000059400000000 ] - [ 0.0004394900000000, 0.0020429200000000, -0.0013069400000000 ] - [ 0.0181263800000000, -0.0000305100000000, -0.0002917400000000 ] - [ -0.0030795500000000, -0.0000001000000000, -0.0000055800000000 ] - [ 0.0091463600000000, 0.0035015400000000, -0.0006491500000000 ] - [ 0.0004603400000000, -0.0020326400000000, 0.0013131000000000 ] - [ 0.0152186100000000, -0.0000164100000000, -0.0000267100000000 ] - [ 0.0081597200000000, -0.0040748000000000, -0.0002122600000000 ] - [ -0.0043380900000000, 0.0000540200000000, -0.0000163900000000 ] - [ -0.0082267200000000, -0.0000159900000000, -0.0000147400000000 ] - [ -0.0000014100000000, 0.0000002100000000, 0.0000094400000000 ] - [ 0.0000028500000000, 0.0000019100000000, -0.0000033000000000 ] - [ 0.0000021500000000, -0.0000005800000000, 0.0000102600000000 ] - [ -0.0000003500000000, -0.0000032600000000, -0.0000035600000000 ] - [ -0.0000016600000000, -0.0000212700000000, 0.0000057900000000 ] - [ -0.0000031600000000, 0.0000018600000000, -0.0000040500000000 ] - [ -0.0000377900000000, -0.0000001200000000, -0.0000160800000000 ] - [ 0.0000004400000000, 0.0000216900000000, -0.0000375700000000 ] - [ -0.0000059700000000, 0.0000006700000000, 0.0000087600000000 ] - [ 0.0001305500000000, 0.0000006800000000, -0.0000172800000000 ] - [ 0.0000559500000000, -0.0000008800000000, 0.0000092400000000 ] - [ 0.0000052600000000, -0.0001563800000000, 0.0004973400000000 ] - [ -0.0000903500000000, -0.0000002600000000, 0.0000139800000000 ] - [ 0.0002790000000000, -0.0000020500000000, -0.0000021800000000 ] - [ -0.0000007100000000, 0.0000031600000000, -0.0000143800000000 ] - [ 0.0000027200000000, 0.0001610900000000, -0.0004967700000000 ] - [ 0.0000057500000000, 0.0000008300000000, -0.0000103700000000 ] - [ 0.0000007300000000, -0.0000034200000000, -0.0000067400000000 ] - [ 0.0000551100000000, 0.0000004300000000, 0.0000099900000000 ] - [ -0.0000025300000000, 0.0000011900000000, -0.0000177300000000 ] - [ 0.0038306800000000, -0.0036050300000000, 0.0067970800000000 ] - [ -0.0023843300000000, -0.0000152100000000, -0.0000230200000000 ] - [ -0.0001136400000000, -0.0003869700000000, -0.0003124800000000 ] - [ -0.0007878600000000, -0.0000164700000000, -0.0000173300000000 ] - [ -0.0000801000000000, 0.0004111700000000, 0.0002684200000000 ] - [ 0.0004037400000000, -0.0000058000000000, -0.0000047600000000 ] - [ 0.0075238600000000, -0.0169511700000000, -0.0000032400000000 ] - [ 0.0003449000000000, 0.0000031700000000, 0.0000332400000000 ] - [ 0.0011376700000000, -0.0000061700000000, -0.0000108100000000 ] - [ 0.0038015900000000, 0.0035549100000000, -0.0067039500000000 ] - [ 0.0097393400000000, 0.0071583000000000, -0.0146479000000000 ] - [ -0.1062497400000000, 0.0006933800000000, 0.0012538100000000 ] - [ 0.0097514200000000, -0.0071088300000000, 0.0145266100000000 ] - [ -0.0026101600000000, 0.0000547200000000, 0.0000650000000000 ] - [ 0.0368176000000000, -0.0000498200000000, -0.0000013500000000 ] - [ 0.0074525700000000, 0.0169114000000000, 0.0000214900000000 ] - [ 0.0000113400000000, -0.0000063500000000, 0.0000166200000000 ] - [ -0.0000025200000000, 0.0000118000000000, 0.0000142800000000 ] - [ -0.0000178200000000, 0.0000097700000000, -0.0000185700000000 ] - [ 0.0000002000000000, -0.0000146800000000, -0.0000167100000000 ] - [ 0.0000155000000000, 0.0000085100000000, -0.0000173800000000 ] - [ -0.0000222700000000, 0.0000028100000000, 0.0000105400000000 ] - [ 0.0000122000000000, 0.0000173300000000, 0.0000151000000000 ] - [ -0.0000003800000000, 0.0000002100000000, 0.0000242900000000 ] - [ -0.0000021800000000, -0.0000018200000000, -0.0000087500000000 ] - [ -0.0000118400000000, -0.0000036000000000, 0.0000143600000000 ] - [ 0.0000049400000000, -0.0000027300000000, -0.0000410800000000 ] - [ 0.0000086300000000, 0.0000008500000000, -0.0000249700000000 ] - [ 0.0000190900000000, -0.0000084600000000, 0.0000809200000000 ] - [ 0.0000069400000000, 0.0000090000000000, 0.0000206900000000 ] - [ -0.0000123300000000, -0.0000157800000000, 0.0000100100000000 ] - [ -0.0000299300000000, 0.0000134900000000, -0.0000033600000000 ] - [ 0.0000187100000000, -0.0000025300000000, 0.0001419000000000 ] - [ 0.0000121000000000, 0.0000114000000000, 0.0000150100000000 ] - [ -0.0000883100000000, -0.0002894200000000, -0.0002960100000000 ] - [ -0.0005861400000000, -0.0000179700000000, -0.0000236600000000 ] - [ -0.0000480500000000, 0.0003090800000000, 0.0002516200000000 ] - [ -0.0000005300000000, 0.0000019800000000, 0.0000008600000000 ] - [ 0.0000075000000000, 0.0000159700000000, 0.0000179900000000 ] - [ -0.0000458800000000, 0.0000004400000000, 0.0000250200000000 ] - [ 0.0012989300000000, 0.0000009300000000, -0.0000088400000000 ] - [ -0.0000045000000000, -0.0000081100000000, -0.0001104600000000 ] - [ -0.0000080400000000, -0.0000070800000000, 0.0000137000000000 ] - [ 0.0000084100000000, 0.0000013500000000, -0.0000307800000000 ] - [ 0.0000052300000000, -0.0000025800000000, 0.0000191800000000 ] - [ 0.0000023600000000, 0.0000082000000000, 0.0000172200000000 ] - [ -0.0000158100000000, -0.0000151300000000, 0.0000095900000000 ] - [ -0.0000323700000000, 0.0000122700000000, -0.0000065200000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0168942400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035577900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034985500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049863700000000 ] - [ 0.0037532000000000, 0.0021669100000000, -0.0033818600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1099706200000000 ] - [ 0.0000000000000000, -0.0043338200000000, -0.0033818600000000 ] - [ 0.0068460900000000, -0.0039525900000000, 0.0344223200000000 ] - [ -0.0037532000000000, 0.0021669100000000, -0.0033818600000000 ] - [ 0.0000000000000000, 0.0079051900000000, 0.0344223200000000 ] - [ -0.0068460900000000, -0.0039525900000000, 0.0344223200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0251084100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005086300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050191300000000 ] - [ 0.0001090200000000, 0.0000629400000000, -0.0043095300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050232400000000 ] - [ 0.0000000000000000, -0.0001258800000000, -0.0043095300000000 ] - [ -0.0000875300000000, 0.0000505400000000, -0.0043719000000000 ] - [ -0.0001090200000000, 0.0000629400000000, -0.0043095300000000 ] - [ 0.0000000000000000, -0.0001010700000000, -0.0043719000000000 ] - [ 0.0000875300000000, 0.0000505400000000, -0.0043719000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052112600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056585300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009985400000000 ] - [ -0.0006945800000000, -0.0004010100000000, -0.0045923600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048818800000000 ] - [ 0.0000000000000000, 0.0008020300000000, -0.0045923600000000 ] - [ -0.0000032400000000, 0.0000018700000000, -0.0044111100000000 ] - [ 0.0006945800000000, -0.0004010100000000, -0.0045923600000000 ] - [ 0.0000000000000000, -0.0000037400000000, -0.0044111100000000 ] - [ 0.0000032400000000, 0.0000018700000000, -0.0044111100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052780400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050966800000000 ] - [ 0.0074938000000000, -0.0043265500000000, 0.0050842700000000 ] - [ 0.0000000000000000, 0.0086531000000000, 0.0050842700000000 ] - [ -0.0000696100000000, 0.0000401900000000, 0.0020223500000000 ] - [ 0.0000000000000000, -0.0000803800000000, 0.0020223500000000 ] - [ 0.0000696100000000, 0.0000401900000000, 0.0020223500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080258300000000 ] - [ -0.0000473800000000, -0.0000273500000000, -0.0187307800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060099500000000 ] - [ -0.0074938000000000, -0.0043265500000000, 0.0050842700000000 ] - [ -0.0173937900000000, -0.0100423100000000, 0.0129082000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2424920200000000 ] - [ 0.0173937900000000, -0.0100423100000000, 0.0129082000000000 ] - [ 0.0000000000000000, 0.0200846200000000, 0.0129082000000000 ] - [ 0.0000000000000000, 0.0000547100000000, -0.0187307800000000 ] - [ 0.0000473800000000, -0.0000273500000000, -0.0187307800000000 ] - [ 0.0000922800000000, -0.0000532800000000, 0.0032091500000000 ] - [ 0.0000000000000000, 0.0001065500000000, 0.0032091500000000 ] - [ 0.0005294200000000, -0.0003056600000000, 0.0027601600000000 ] - [ 0.0000000000000000, 0.0006113200000000, 0.0027601600000000 ] - [ -0.0005294200000000, -0.0003056600000000, 0.0027601600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036199600000000 ] - [ 0.0000483300000000, 0.0000279000000000, 0.0031360100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030370600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038041200000000 ] - [ -0.0000922800000000, -0.0000532800000000, 0.0032091500000000 ] - [ -0.0006684300000000, -0.0003859200000000, 0.0028612700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037035100000000 ] - [ 0.0006684300000000, -0.0003859200000000, 0.0028612700000000 ] - [ 0.0000000000000000, 0.0007718300000000, 0.0028612700000000 ] - [ 0.0000000000000000, -0.0000558000000000, 0.0031360100000000 ] - [ -0.0000483300000000, 0.0000279000000000, 0.0031360100000000 ] - [ 0.0002750100000000, -0.0001587800000000, 0.0033133400000000 ] - [ 0.0000000000000000, 0.0003175500000000, 0.0033133400000000 ] - [ 0.0000342700000000, -0.0000197900000000, 0.0020136900000000 ] - [ 0.0000000000000000, 0.0000395800000000, 0.0020136900000000 ] - [ -0.0000342700000000, -0.0000197900000000, 0.0020136900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038080200000000 ] - [ 0.0000402000000000, 0.0000232100000000, 0.0031448000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027508800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061527200000000 ] - [ -0.0002750100000000, -0.0001587800000000, 0.0033133400000000 ] - [ -0.0005921800000000, -0.0003419000000000, 0.0027938500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036966100000000 ] - [ 0.0005921800000000, -0.0003419000000000, 0.0027938500000000 ] - [ 0.0000000000000000, 0.0006838000000000, 0.0027938500000000 ] - [ 0.0000000000000000, -0.0000464200000000, 0.0031448000000000 ] - [ -0.0000402000000000, 0.0000232100000000, 0.0031448000000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0167946800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034316500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049760600000000 ] - [ -0.0037175500000000, -0.0021463300000000, 0.0033705100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1023436000000000 ] - [ 0.0000000000000000, 0.0042926600000000, 0.0033705100000000 ] - [ -0.0060912200000000, 0.0035167700000000, -0.0351054600000000 ] - [ 0.0037175500000000, -0.0021463300000000, 0.0033705100000000 ] - [ 0.0000000000000000, -0.0070335400000000, -0.0351054600000000 ] - [ 0.0060912200000000, 0.0035167700000000, -0.0351054600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0247356200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005986100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050162800000000 ] - [ -0.0001018400000000, -0.0000588000000000, 0.0042819800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050200200000000 ] - [ 0.0000000000000000, 0.0001175900000000, 0.0042819800000000 ] - [ 0.0000858100000000, -0.0000495400000000, 0.0043202000000000 ] - [ 0.0001018400000000, -0.0000588000000000, 0.0042819800000000 ] - [ 0.0000000000000000, 0.0000990800000000, 0.0043202000000000 ] - [ -0.0000858100000000, -0.0000495400000000, 0.0043202000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052050600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055939000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009778400000000 ] - [ 0.0007036400000000, 0.0004062500000000, 0.0045722400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048852400000000 ] - [ 0.0000000000000000, -0.0008125000000000, 0.0045722400000000 ] - [ 0.0000029000000000, -0.0000016700000000, 0.0043697900000000 ] - [ -0.0007036400000000, 0.0004062500000000, 0.0045722400000000 ] - [ 0.0000000000000000, 0.0000033500000000, 0.0043697900000000 ] - [ -0.0000029000000000, -0.0000016700000000, 0.0043697900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052739700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050364400000000 ] - [ -0.0073496200000000, 0.0042433000000000, -0.0049752000000000 ] - [ 0.0000000000000000, -0.0084866100000000, -0.0049752000000000 ] - [ 0.0000317600000000, -0.0000183400000000, -0.0020543700000000 ] - [ 0.0000000000000000, 0.0000366700000000, -0.0020543700000000 ] - [ -0.0000317600000000, -0.0000183400000000, -0.0020543700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080702600000000 ] - [ 0.0000676400000000, 0.0000390500000000, 0.0186852100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029537200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059886500000000 ] - [ 0.0073496200000000, 0.0042433000000000, -0.0049752000000000 ] - [ 0.0176215300000000, 0.0101737900000000, -0.0130751200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2369864600000000 ] - [ -0.0176215300000000, 0.0101737900000000, -0.0130751200000000 ] - [ 0.0000000000000000, -0.0203475900000000, -0.0130751200000000 ] - [ 0.0000000000000000, -0.0000781000000000, 0.0186852100000000 ] - [ -0.0000676400000000, 0.0000390500000000, 0.0186852100000000 ] - [ -0.0000741900000000, 0.0000428300000000, -0.0031663900000000 ] - [ 0.0000000000000000, -0.0000856600000000, -0.0031663900000000 ] - [ -0.0005568400000000, 0.0003214900000000, -0.0027801700000000 ] - [ 0.0000000000000000, -0.0006429800000000, -0.0027801700000000 ] - [ 0.0005568400000000, 0.0003214900000000, -0.0027801700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035886600000000 ] - [ -0.0000136800000000, -0.0000079000000000, -0.0031050400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029799900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038037400000000 ] - [ 0.0000741900000000, 0.0000428300000000, -0.0031663900000000 ] - [ 0.0006496700000000, 0.0003750900000000, -0.0028127900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037318600000000 ] - [ -0.0006496700000000, 0.0003750900000000, -0.0028127900000000 ] - [ 0.0000000000000000, -0.0007501800000000, -0.0028127900000000 ] - [ 0.0000000000000000, 0.0000158000000000, -0.0031050400000000 ] - [ 0.0000136800000000, -0.0000079000000000, -0.0031050400000000 ] - [ -0.0002579500000000, 0.0001489300000000, -0.0032704800000000 ] - [ 0.0000000000000000, -0.0002978500000000, -0.0032704800000000 ] - [ -0.0000656600000000, 0.0000379100000000, -0.0020394400000000 ] - [ 0.0000000000000000, -0.0000758100000000, -0.0020394400000000 ] - [ 0.0000656600000000, 0.0000379100000000, -0.0020394400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037936800000000 ] - [ -0.0000085300000000, -0.0000049200000000, -0.0031146300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026920900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061680200000000 ] - [ 0.0002579500000000, 0.0001489300000000, -0.0032704800000000 ] - [ 0.0005756600000000, 0.0003323600000000, -0.0027538000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037383100000000 ] - [ -0.0005756600000000, 0.0003323600000000, -0.0027538000000000 ] - [ 0.0000000000000000, -0.0006647200000000, -0.0027538000000000 ] - [ 0.0000000000000000, 0.0000098400000000, -0.0031146300000000 ] - [ 0.0000085300000000, -0.0000049200000000, -0.0031146300000000 ]