# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/baa66292-5a88-423a-a919-3047564dffab/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 Ga2H6(SeO4)3 / R3c (161) / materials id 542464](https://mdr.nims.go.jp/datasets/9f7b0cab-a371-4637-91bc-1a4adcd61418) ## 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: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.605303210000005, 2.658873039999997, 6.547572529999993 ] # a - [ -4.605303199999995, 2.658873039999997, 6.547572529999993 ] # b - [ -0.000000009999995, -5.317746080000002, 6.547572529999993 ] # c points: - symbol: Ga # 1 coordinates: [ 0.120173700000000, 0.120173710000002, 0.120173700000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.620173700000000, 0.620173710000001, 0.620173700000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.361805720000000, 0.361805730000000, 0.361805720000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.861805720000000, 0.861805730000002, 0.861805720000000 ] mass: 69.723000 - symbol: Se # 5 coordinates: [ 0.910656870000000, 0.849522120000001, 0.465424990000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.465424990000000, 0.910656880000001, 0.849522110000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.849522110000000, 0.465425000000001, 0.910656870000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.965424980000000, 0.349522120000001, 0.410656870000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.410656870000000, 0.965425000000001, 0.349522100000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.349522100000000, 0.410656890000001, 0.965424980000000 ] mass: 78.960000 - symbol: O # 11 coordinates: [ 0.906475840000000, 0.024005240000000, 0.259732810000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.259732810000000, 0.906475830000000, 0.024005250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.024005250000000, 0.259732800000000, 0.906475840000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.759732810000000, 0.524005250000001, 0.406475840000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.406475840000000, 0.759732810000001, 0.524005250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.524005250000000, 0.406475840000001, 0.759732810000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.204185220000000, 0.986634290000001, 0.335800220000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.335800220000000, 0.204185230000001, 0.986634280000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.986634280000000, 0.335800230000000, 0.204185220000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.835800220000000, 0.486634300000001, 0.704185220000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.704185220000000, 0.835800230000001, 0.486634290000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.486634290000000, 0.704185230000001, 0.835800220000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.841919100000000, 0.971412930000001, 0.614596810000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.614596810000000, 0.841919110000001, 0.971412920000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.971412920000000, 0.614596820000001, 0.841919100000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.114596810000000, 0.471412930000003, 0.341919100000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.341919100000000, 0.114596820000003, 0.471412920000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.471412920000000, 0.341919110000003, 0.114596810000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.373573970000000, 0.614573260000000, 0.290803810000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.290803810000000, 0.373574000000000, 0.614573230000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.614573230000000, 0.290803840000000, 0.373573970000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.790803810000000, 0.114573270000001, 0.873573970000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.873573970000000, 0.790803840000001, 0.114573240000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.114573240000000, 0.873574000000001, 0.790803810000000 ] mass: 15.999400 - symbol: H # 35 coordinates: [ 0.324150560000000, 0.718095560000000, 0.193093860000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.193093860000000, 0.324150590000000, 0.718095530000000 ] mass: 1.007940 - symbol: H # 37 coordinates: [ 0.718095530000000, 0.193093890000000, 0.324150560000000 ] mass: 1.007940 - symbol: H # 38 coordinates: [ 0.693093860000000, 0.218095540000001, 0.824150560000000 ] mass: 1.007940 - symbol: H # 39 coordinates: [ 0.824150560000000, 0.693093870000001, 0.218095530000000 ] mass: 1.007940 - symbol: H # 40 coordinates: [ 0.218095530000000, 0.824150570000001, 0.693093860000000 ] mass: 1.007940 - symbol: H # 41 coordinates: [ 0.356420770000000, 0.661555950000000, 0.389319480000000 ] mass: 1.007940 - symbol: H # 42 coordinates: [ 0.389319480000000, 0.356420780000000, 0.661555940000000 ] mass: 1.007940 - symbol: H # 43 coordinates: [ 0.661555940000000, 0.389319490000000, 0.356420770000000 ] mass: 1.007940 - symbol: H # 44 coordinates: [ 0.889319480000000, 0.161555940000001, 0.856420760000000 ] mass: 1.007940 - symbol: H # 45 coordinates: [ 0.856420760000000, 0.889319490000001, 0.161555930000000 ] mass: 1.007940 - symbol: H # 46 coordinates: [ 0.161555930000000, 0.856420770000001, 0.889319480000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.108570484448700, 0.062683198338727, 0.050909452595760 ] # a* - [ -0.108570484448700, 0.062683198747060, 0.050909452595760 ] # b* - [ 0.000000000000000, -0.125366397085787, 0.050909452595760 ] # c*unit_cell: lattice: - [ 9.210606410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.605303190000000, 7.976619120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.642717590000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.786840370000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.286840370000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028472390000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528472390000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.120173700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.620173700000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361805720000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861805720000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453507040000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953507040000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695139060000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195139060000000 ] mass: 69.723000 reduced_to: 4 - symbol: Se # 13 coordinates: [ 0.502122210000000, 0.943109670000000, 0.408534660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.056890330000000, 0.559012550000000, 0.408534660000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.440987450000000, 0.497877790000000, 0.408534660000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.723556990000000, 0.831211120000000, 0.241867990000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.168788880000000, 0.892345890000000, 0.241867990000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.107654110000000, 0.276443010000000, 0.241867990000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.168788880000000, 0.276443010000000, 0.741867990000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.723556990000000, 0.892345890000000, 0.741867990000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.107654110000000, 0.831211120000000, 0.741867990000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.390223660000000, 0.164544460000000, 0.575201320000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.835455540000000, 0.225679220000000, 0.575201320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.774320780000000, 0.609776340000000, 0.575201320000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.835455540000000, 0.609776340000000, 0.075201320000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 26 coordinates: [ 0.390223660000000, 0.225679220000000, 0.075201320000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 27 coordinates: [ 0.774320780000000, 0.164544460000000, 0.075201320000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 28 coordinates: [ 0.056890330000000, 0.497877790000000, 0.908534660000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 29 coordinates: [ 0.502122210000000, 0.559012550000000, 0.908534660000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 30 coordinates: [ 0.440987450000000, 0.943109670000000, 0.908534660000000 ] mass: 78.960000 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.843071210000000, 0.803671820000000, 0.063404630000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.196328180000000, 0.039399380000000, 0.063404630000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.960600620000000, 0.156928790000000, 0.063404630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.529661510000000, 0.823595460000000, 0.230071300000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.176404540000000, 0.706066050000000, 0.230071300000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.293933950000000, 0.470338490000000, 0.230071300000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.028645310000000, 0.839739690000000, 0.175539910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.160260310000000, 0.188905630000000, 0.175539910000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.811094370000000, 0.971354690000000, 0.175539910000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.493593640000000, 0.638021360000000, 0.342206580000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.361978640000000, 0.855572290000000, 0.342206580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.144427710000000, 0.506406360000000, 0.342206580000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.365942820000000, 0.861379470000000, 0.475976280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.138620530000000, 0.504563360000000, 0.475976280000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.495436640000000, 0.634057180000000, 0.475976280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.138620530000000, 0.634057180000000, 0.975976280000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.365942820000000, 0.504563360000000, 0.975976280000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.495436640000000, 0.861379470000000, 0.975976280000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.280590290000000, 0.802179870000000, 0.092983680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.197820130000000, 0.478410450000000, 0.092983680000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.521589550000000, 0.719409710000000, 0.092983680000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.531153460000000, 0.386076380000000, 0.259650350000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.613923620000000, 0.145077110000000, 0.259650350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.854922890000000, 0.468846540000000, 0.259650350000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.509737870000000, 0.137005150000000, 0.396737970000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.862994850000000, 0.372732710000000, 0.396737970000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.627267290000000, 0.490262130000000, 0.396737970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.196328180000000, 0.156928790000000, 0.563404630000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.843071210000000, 0.039399380000000, 0.563404630000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.960600620000000, 0.803671820000000, 0.563404630000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.695311970000000, 0.173073020000000, 0.508873240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.826926980000000, 0.522238960000000, 0.508873240000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.477761040000000, 0.304688030000000, 0.508873240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.160260310000000, 0.971354690000000, 0.675539910000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.028645310000000, 0.188905630000000, 0.675539910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.811094370000000, 0.839739690000000, 0.675539910000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.032609490000000, 0.194712800000000, 0.809309610000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.805287200000000, 0.837896700000000, 0.809309610000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.162103300000000, 0.967390510000000, 0.809309610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.805287200000000, 0.967390510000000, 0.309309610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.032609490000000, 0.837896700000000, 0.309309610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.162103300000000, 0.194712800000000, 0.309309610000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.947256950000000, 0.135513200000000, 0.426317020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.864486800000000, 0.811743780000000, 0.426317020000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.188256220000000, 0.052743050000000, 0.426317020000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.197820130000000, 0.719409710000000, 0.592983680000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.280590290000000, 0.478410450000000, 0.592983680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.521589550000000, 0.802179870000000, 0.592983680000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.176404540000000, 0.470338490000000, 0.730071300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.529661510000000, 0.706066050000000, 0.730071300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.293933950000000, 0.823595460000000, 0.730071300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.862994850000000, 0.490262130000000, 0.896737970000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.509737870000000, 0.372732710000000, 0.896737970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.627267290000000, 0.137005150000000, 0.896737970000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.361978640000000, 0.506406360000000, 0.842206580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.493593640000000, 0.855572290000000, 0.842206580000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.144427710000000, 0.638021360000000, 0.842206580000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.826926980000000, 0.304688030000000, 0.008873240000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.695311970000000, 0.522238960000000, 0.008873240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.477761040000000, 0.173073020000000, 0.008873240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.699276160000000, 0.528046140000000, 0.142642940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.471953860000000, 0.171230030000000, 0.142642940000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.828769970000000, 0.300723840000000, 0.142642940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.471953860000000, 0.300723840000000, 0.642642940000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.699276160000000, 0.171230030000000, 0.642642940000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.828769970000000, 0.528046140000000, 0.642642940000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.613923620000000, 0.468846540000000, 0.759650350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.531153460000000, 0.145077110000000, 0.759650350000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.854922890000000, 0.386076380000000, 0.759650350000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.864486800000000, 0.052743050000000, 0.926317020000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.947256950000000, 0.811743780000000, 0.926317020000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.188256220000000, 0.135513200000000, 0.926317020000000 ] mass: 15.999400 reduced_to: 54 - symbol: H # 103 coordinates: [ 0.245703900000000, 0.885352800000000, 0.078446660000000 ] mass: 1.007940 reduced_to: 103 - symbol: H # 104 coordinates: [ 0.114647200000000, 0.360351130000000, 0.078446660000000 ] mass: 1.007940 reduced_to: 104 - symbol: H # 105 coordinates: [ 0.639648870000000, 0.754296100000000, 0.078446660000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.447980540000000, 0.420962760000000, 0.245113320000000 ] mass: 1.007940 reduced_to: 106 - symbol: H # 107 coordinates: [ 0.579037240000000, 0.027017790000000, 0.245113320000000 ] mass: 1.007940 reduced_to: 107 - symbol: H # 108 coordinates: [ 0.972982210000000, 0.552019460000000, 0.245113320000000 ] mass: 1.007940 reduced_to: 108 - symbol: H # 109 coordinates: [ 0.220655370000000, 0.746445920000000, 0.135765400000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.253554080000000, 0.474209460000000, 0.135765400000000 ] mass: 1.007940 reduced_to: 110 - symbol: H # 111 coordinates: [ 0.525790540000000, 0.779344630000000, 0.135765400000000 ] mass: 1.007940 reduced_to: 111 - symbol: H # 112 coordinates: [ 0.586887420000000, 0.446011300000000, 0.302432060000000 ] mass: 1.007940 reduced_to: 112 - symbol: H # 113 coordinates: [ 0.553988700000000, 0.140876130000000, 0.302432060000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.859123870000000, 0.413112580000000, 0.302432060000000 ] mass: 1.007940 reduced_to: 114 - symbol: H # 115 coordinates: [ 0.912370570000000, 0.218686130000000, 0.411779990000000 ] mass: 1.007940 reduced_to: 103 - symbol: H # 116 coordinates: [ 0.781313870000000, 0.693684460000000, 0.411779990000000 ] mass: 1.007940 reduced_to: 104 - symbol: H # 117 coordinates: [ 0.306315540000000, 0.087629430000000, 0.411779990000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 118 coordinates: [ 0.114647200000000, 0.754296100000000, 0.578446660000000 ] mass: 1.007940 reduced_to: 106 - symbol: H # 119 coordinates: [ 0.245703900000000, 0.360351130000000, 0.578446660000000 ] mass: 1.007940 reduced_to: 107 - symbol: H # 120 coordinates: [ 0.639648870000000, 0.885352800000000, 0.578446660000000 ] mass: 1.007940 reduced_to: 108 - symbol: H # 121 coordinates: [ 0.887322040000000, 0.079779250000000, 0.469098730000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 122 coordinates: [ 0.920220750000000, 0.807542800000000, 0.469098730000000 ] mass: 1.007940 reduced_to: 110 - symbol: H # 123 coordinates: [ 0.192457200000000, 0.112677960000000, 0.469098730000000 ] mass: 1.007940 reduced_to: 111 - symbol: H # 124 coordinates: [ 0.253554080000000, 0.779344630000000, 0.635765400000000 ] mass: 1.007940 reduced_to: 112 - symbol: H # 125 coordinates: [ 0.220655370000000, 0.474209460000000, 0.635765400000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 126 coordinates: [ 0.525790540000000, 0.746445920000000, 0.635765400000000 ] mass: 1.007940 reduced_to: 114 - symbol: H # 127 coordinates: [ 0.579037240000000, 0.552019460000000, 0.745113320000000 ] mass: 1.007940 reduced_to: 103 - symbol: H # 128 coordinates: [ 0.447980540000000, 0.027017790000000, 0.745113320000000 ] mass: 1.007940 reduced_to: 104 - symbol: H # 129 coordinates: [ 0.972982210000000, 0.420962760000000, 0.745113320000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 130 coordinates: [ 0.781313870000000, 0.087629430000000, 0.911779990000000 ] mass: 1.007940 reduced_to: 106 - symbol: H # 131 coordinates: [ 0.912370570000000, 0.693684460000000, 0.911779990000000 ] mass: 1.007940 reduced_to: 107 - symbol: H # 132 coordinates: [ 0.306315540000000, 0.218686130000000, 0.911779990000000 ] mass: 1.007940 reduced_to: 108 - symbol: H # 133 coordinates: [ 0.553988700000000, 0.413112580000000, 0.802432060000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 134 coordinates: [ 0.586887420000000, 0.140876130000000, 0.802432060000000 ] mass: 1.007940 reduced_to: 110 - symbol: H # 135 coordinates: [ 0.859123870000000, 0.446011300000000, 0.802432060000000 ] mass: 1.007940 reduced_to: 111 - symbol: H # 136 coordinates: [ 0.920220750000000, 0.112677960000000, 0.969098730000000 ] mass: 1.007940 reduced_to: 112 - symbol: H # 137 coordinates: [ 0.887322040000000, 0.807542800000000, 0.969098730000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 138 coordinates: [ 0.192457200000000, 0.079779250000000, 0.969098730000000 ] mass: 1.007940 reduced_to: 114supercell: lattice: - [ 9.210606410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.605303190000000, 7.976619120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.642717590000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.786840370000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.286840370000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.028472390000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528472390000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.120173700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.620173700000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361805720000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861805720000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453507040000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953507040000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695139060000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195139060000000 ] mass: 69.723000 reduced_to: 4 - symbol: Se # 13 coordinates: [ 0.502122210000000, 0.943109670000000, 0.408534660000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.056890330000000, 0.559012550000000, 0.408534660000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.440987450000000, 0.497877790000000, 0.408534660000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.723556990000000, 0.831211120000000, 0.241867990000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.168788880000000, 0.892345890000000, 0.241867990000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.107654110000000, 0.276443010000000, 0.241867990000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.168788880000000, 0.276443010000000, 0.741867990000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.723556990000000, 0.892345890000000, 0.741867990000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.107654110000000, 0.831211120000000, 0.741867990000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.390223660000000, 0.164544460000000, 0.575201320000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.835455540000000, 0.225679220000000, 0.575201320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.774320780000000, 0.609776340000000, 0.575201320000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.835455540000000, 0.609776340000000, 0.075201320000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 26 coordinates: [ 0.390223660000000, 0.225679220000000, 0.075201320000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 27 coordinates: [ 0.774320780000000, 0.164544460000000, 0.075201320000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 28 coordinates: [ 0.056890330000000, 0.497877790000000, 0.908534660000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 29 coordinates: [ 0.502122210000000, 0.559012550000000, 0.908534660000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 30 coordinates: [ 0.440987450000000, 0.943109670000000, 0.908534660000000 ] mass: 78.960000 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.843071210000000, 0.803671820000000, 0.063404630000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.196328180000000, 0.039399380000000, 0.063404630000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.960600620000000, 0.156928790000000, 0.063404630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.529661510000000, 0.823595460000000, 0.230071300000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.176404540000000, 0.706066050000000, 0.230071300000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.293933950000000, 0.470338490000000, 0.230071300000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.028645310000000, 0.839739690000000, 0.175539910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.160260310000000, 0.188905630000000, 0.175539910000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.811094370000000, 0.971354690000000, 0.175539910000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.493593640000000, 0.638021360000000, 0.342206580000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.361978640000000, 0.855572290000000, 0.342206580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.144427710000000, 0.506406360000000, 0.342206580000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.365942820000000, 0.861379470000000, 0.475976280000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.138620530000000, 0.504563360000000, 0.475976280000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.495436640000000, 0.634057180000000, 0.475976280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.138620530000000, 0.634057180000000, 0.975976280000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.365942820000000, 0.504563360000000, 0.975976280000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.495436640000000, 0.861379470000000, 0.975976280000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.280590290000000, 0.802179870000000, 0.092983680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.197820130000000, 0.478410450000000, 0.092983680000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.521589550000000, 0.719409710000000, 0.092983680000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.531153460000000, 0.386076380000000, 0.259650350000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.613923620000000, 0.145077110000000, 0.259650350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.854922890000000, 0.468846540000000, 0.259650350000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.509737870000000, 0.137005150000000, 0.396737970000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.862994850000000, 0.372732710000000, 0.396737970000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.627267290000000, 0.490262130000000, 0.396737970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.196328180000000, 0.156928790000000, 0.563404630000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.843071210000000, 0.039399380000000, 0.563404630000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.960600620000000, 0.803671820000000, 0.563404630000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.695311970000000, 0.173073020000000, 0.508873240000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.826926980000000, 0.522238960000000, 0.508873240000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.477761040000000, 0.304688030000000, 0.508873240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.160260310000000, 0.971354690000000, 0.675539910000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.028645310000000, 0.188905630000000, 0.675539910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.811094370000000, 0.839739690000000, 0.675539910000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.032609490000000, 0.194712800000000, 0.809309610000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.805287200000000, 0.837896700000000, 0.809309610000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.162103300000000, 0.967390510000000, 0.809309610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.805287200000000, 0.967390510000000, 0.309309610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.032609490000000, 0.837896700000000, 0.309309610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.162103300000000, 0.194712800000000, 0.309309610000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.947256950000000, 0.135513200000000, 0.426317020000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.864486800000000, 0.811743780000000, 0.426317020000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.188256220000000, 0.052743050000000, 0.426317020000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.197820130000000, 0.719409710000000, 0.592983680000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.280590290000000, 0.478410450000000, 0.592983680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.521589550000000, 0.802179870000000, 0.592983680000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.176404540000000, 0.470338490000000, 0.730071300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.529661510000000, 0.706066050000000, 0.730071300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.293933950000000, 0.823595460000000, 0.730071300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.862994850000000, 0.490262130000000, 0.896737970000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.509737870000000, 0.372732710000000, 0.896737970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.627267290000000, 0.137005150000000, 0.896737970000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.361978640000000, 0.506406360000000, 0.842206580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.493593640000000, 0.855572290000000, 0.842206580000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.144427710000000, 0.638021360000000, 0.842206580000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.826926980000000, 0.304688030000000, 0.008873240000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.695311970000000, 0.522238960000000, 0.008873240000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.477761040000000, 0.173073020000000, 0.008873240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.699276160000000, 0.528046140000000, 0.142642940000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.471953860000000, 0.171230030000000, 0.142642940000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.828769970000000, 0.300723840000000, 0.142642940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.471953860000000, 0.300723840000000, 0.642642940000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.699276160000000, 0.171230030000000, 0.642642940000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.828769970000000, 0.528046140000000, 0.642642940000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.613923620000000, 0.468846540000000, 0.759650350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.531153460000000, 0.145077110000000, 0.759650350000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.854922890000000, 0.386076380000000, 0.759650350000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.864486800000000, 0.052743050000000, 0.926317020000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.947256950000000, 0.811743780000000, 0.926317020000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.188256220000000, 0.135513200000000, 0.926317020000000 ] mass: 15.999400 reduced_to: 54 - symbol: H # 103 coordinates: [ 0.245703900000000, 0.885352800000000, 0.078446660000000 ] mass: 1.007940 reduced_to: 103 - symbol: H # 104 coordinates: [ 0.114647200000000, 0.360351130000000, 0.078446660000000 ] mass: 1.007940 reduced_to: 104 - symbol: H # 105 coordinates: [ 0.639648870000000, 0.754296100000000, 0.078446660000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.447980540000000, 0.420962760000000, 0.245113320000000 ] mass: 1.007940 reduced_to: 106 - symbol: H # 107 coordinates: [ 0.579037240000000, 0.027017790000000, 0.245113320000000 ] mass: 1.007940 reduced_to: 107 - symbol: H # 108 coordinates: [ 0.972982210000000, 0.552019460000000, 0.245113320000000 ] mass: 1.007940 reduced_to: 108 - symbol: H # 109 coordinates: [ 0.220655370000000, 0.746445920000000, 0.135765400000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.253554080000000, 0.474209460000000, 0.135765400000000 ] mass: 1.007940 reduced_to: 110 - symbol: H # 111 coordinates: [ 0.525790540000000, 0.779344630000000, 0.135765400000000 ] mass: 1.007940 reduced_to: 111 - symbol: H # 112 coordinates: [ 0.586887420000000, 0.446011300000000, 0.302432060000000 ] mass: 1.007940 reduced_to: 112 - symbol: H # 113 coordinates: [ 0.553988700000000, 0.140876130000000, 0.302432060000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.859123870000000, 0.413112580000000, 0.302432060000000 ] mass: 1.007940 reduced_to: 114 - symbol: H # 115 coordinates: [ 0.912370570000000, 0.218686130000000, 0.411779990000000 ] mass: 1.007940 reduced_to: 103 - symbol: H # 116 coordinates: [ 0.781313870000000, 0.693684460000000, 0.411779990000000 ] mass: 1.007940 reduced_to: 104 - symbol: H # 117 coordinates: [ 0.306315540000000, 0.087629430000000, 0.411779990000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 118 coordinates: [ 0.114647200000000, 0.754296100000000, 0.578446660000000 ] mass: 1.007940 reduced_to: 106 - symbol: H # 119 coordinates: [ 0.245703900000000, 0.360351130000000, 0.578446660000000 ] mass: 1.007940 reduced_to: 107 - symbol: H # 120 coordinates: [ 0.639648870000000, 0.885352800000000, 0.578446660000000 ] mass: 1.007940 reduced_to: 108 - symbol: H # 121 coordinates: [ 0.887322040000000, 0.079779250000000, 0.469098730000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 122 coordinates: [ 0.920220750000000, 0.807542800000000, 0.469098730000000 ] mass: 1.007940 reduced_to: 110 - symbol: H # 123 coordinates: [ 0.192457200000000, 0.112677960000000, 0.469098730000000 ] mass: 1.007940 reduced_to: 111 - symbol: H # 124 coordinates: [ 0.253554080000000, 0.779344630000000, 0.635765400000000 ] mass: 1.007940 reduced_to: 112 - symbol: H # 125 coordinates: [ 0.220655370000000, 0.474209460000000, 0.635765400000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 126 coordinates: [ 0.525790540000000, 0.746445920000000, 0.635765400000000 ] mass: 1.007940 reduced_to: 114 - symbol: H # 127 coordinates: [ 0.579037240000000, 0.552019460000000, 0.745113320000000 ] mass: 1.007940 reduced_to: 103 - symbol: H # 128 coordinates: [ 0.447980540000000, 0.027017790000000, 0.745113320000000 ] mass: 1.007940 reduced_to: 104 - symbol: H # 129 coordinates: [ 0.972982210000000, 0.420962760000000, 0.745113320000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 130 coordinates: [ 0.781313870000000, 0.087629430000000, 0.911779990000000 ] mass: 1.007940 reduced_to: 106 - symbol: H # 131 coordinates: [ 0.912370570000000, 0.693684460000000, 0.911779990000000 ] mass: 1.007940 reduced_to: 107 - symbol: H # 132 coordinates: [ 0.306315540000000, 0.218686130000000, 0.911779990000000 ] mass: 1.007940 reduced_to: 108 - symbol: H # 133 coordinates: [ 0.553988700000000, 0.413112580000000, 0.802432060000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 134 coordinates: [ 0.586887420000000, 0.140876130000000, 0.802432060000000 ] mass: 1.007940 reduced_to: 110 - symbol: H # 135 coordinates: [ 0.859123870000000, 0.446011300000000, 0.802432060000000 ] mass: 1.007940 reduced_to: 111 - symbol: H # 136 coordinates: [ 0.920220750000000, 0.112677960000000, 0.969098730000000 ] mass: 1.007940 reduced_to: 112 - symbol: H # 137 coordinates: [ 0.887322040000000, 0.807542800000000, 0.969098730000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 138 coordinates: [ 0.192457200000000, 0.079779250000000, 0.969098730000000 ] mass: 1.007940 reduced_to: 114displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1641698500000000, -0.0000711200000000, -0.0003286100000000 ] - [ -0.0001168100000000, -0.0000111200000000, -0.0001186500000000 ] - [ -0.0080926100000000, -0.0000959500000000, 0.0000891600000000 ] - [ -0.0028573700000000, -0.0009780000000000, 0.0000889000000000 ] - [ -0.0002571800000000, 0.0001239800000000, -0.0001007800000000 ] - [ 0.0062789700000000, 0.0036314700000000, -0.0001015100000000 ] - [ 0.0001057300000000, 0.0000238600000000, 0.0001099300000000 ] - [ 0.0070887700000000, 0.0026833800000000, 0.0001210500000000 ] - [ -0.0002537800000000, -0.0001232600000000, -0.0001286700000000 ] - [ 0.0062759300000000, 0.0036132900000000, -0.0001385500000000 ] - [ 0.0037147500000000, -0.0021035900000000, 0.0000766100000000 ] - [ 0.0004268500000000, 0.0001045000000000, 0.0000901500000000 ] - [ 0.0000337700000000, 0.0002061600000000, -0.0000389500000000 ] - [ 0.0000789800000000, -0.0000000900000000, 0.0002892300000000 ] - [ 0.0001187400000000, -0.0002881500000000, 0.0000060600000000 ] - [ 0.0000278800000000, -0.0000534400000000, 0.0000975100000000 ] - [ 0.0002002100000000, -0.0001020700000000, 0.0000662000000000 ] - [ -0.0001102000000000, 0.0001636000000000, 0.0001034800000000 ] - [ -0.0043192700000000, 0.0027390600000000, -0.0049197400000000 ] - [ 0.0267081900000000, 0.0243678000000000, -0.0000911100000000 ] - [ 0.0300768100000000, -0.0135559700000000, 0.0051314600000000 ] - [ -0.0010010200000000, -0.0017257500000000, 0.0010835000000000 ] - [ 0.0000474300000000, 0.0009524900000000, 0.0003298000000000 ] - [ 0.0016537000000000, -0.0008950800000000, -0.0011539900000000 ] - [ 0.0010215000000000, 0.0002462700000000, -0.0000052000000000 ] - [ -0.0005044300000000, -0.0006507800000000, 0.0011784600000000 ] - [ -0.0002638000000000, 0.0007699800000000, -0.0009053700000000 ] - [ 0.0050325800000000, 0.0150291200000000, -0.0262944000000000 ] - [ 0.0137025300000000, -0.0040185100000000, 0.0223076000000000 ] - [ -0.0072242700000000, -0.0016098100000000, 0.0042666300000000 ] - [ -0.0004548600000000, -0.0001153600000000, -0.0000293800000000 ] - [ 0.0003789500000000, 0.0004348800000000, -0.0001110700000000 ] - [ 0.0005429800000000, -0.0000674300000000, 0.0000397300000000 ] - [ -0.0000528400000000, 0.0001132200000000, -0.0001459600000000 ] - [ -0.0001361300000000, -0.0000736700000000, 0.0000578400000000 ] - [ 0.0001870600000000, -0.0000357500000000, -0.0000119100000000 ] - [ -0.0000975600000000, -0.0001411600000000, -0.0000994400000000 ] - [ 0.0002814800000000, 0.0000523900000000, -0.0000968800000000 ] - [ -0.0001200800000000, -0.0000177200000000, 0.0000615900000000 ] - [ 0.0001239300000000, 0.0000945600000000, 0.0000274300000000 ] - [ -0.0001365000000000, 0.0000143600000000, -0.0000653100000000 ] - [ 0.0000934900000000, -0.0001441500000000, -0.0001349600000000 ] - [ 0.0002479100000000, -0.0000079100000000, 0.0000989700000000 ] - [ -0.0000304600000000, -0.0001905000000000, -0.0003373300000000 ] - [ -0.0000160600000000, 0.0004629500000000, 0.0004629800000000 ] - [ 0.0036623600000000, 0.0048832800000000, 0.0116322000000000 ] - [ 0.0052854000000000, 0.0001824800000000, -0.0080597000000000 ] - [ 0.0006814500000000, 0.0009649400000000, -0.0033227200000000 ] - [ 0.0002666100000000, 0.0004391600000000, 0.0010030600000000 ] - [ 0.0011980800000000, 0.0001273200000000, 0.0003444600000000 ] - [ -0.0003113300000000, -0.0001631100000000, -0.0006084400000000 ] - [ 0.0002754400000000, 0.0001079200000000, 0.0002229900000000 ] - [ -0.0002906600000000, 0.0001563500000000, 0.0002268500000000 ] - [ -0.0000472100000000, -0.0002900600000000, 0.0002918000000000 ] - [ -0.0001042400000000, -0.0000506700000000, -0.0000673500000000 ] - [ 0.0000351400000000, -0.0001678500000000, 0.0000025300000000 ] - [ -0.0000434300000000, 0.0002204800000000, -0.0000545500000000 ] - [ 0.0002281600000000, 0.0007796400000000, -0.0009312300000000 ] - [ -0.0001423200000000, -0.0015025900000000, 0.0005224600000000 ] - [ -0.0014662100000000, -0.0001877300000000, 0.0003192600000000 ] - [ 0.0001674400000000, -0.0002875800000000, 0.0001034200000000 ] - [ -0.0002886400000000, 0.0001779100000000, 0.0001552300000000 ] - [ 0.0000450600000000, 0.0006655600000000, -0.0004069900000000 ] - [ -0.0056689200000000, 0.0052298700000000, -0.0063119600000000 ] - [ -0.0019337900000000, -0.0042327000000000, -0.0020948500000000 ] - [ -0.0118272900000000, -0.0031928400000000, 0.0082368200000000 ] - [ -0.0014834900000000, -0.0029903900000000, 0.0020661600000000 ] - [ -0.0097649900000000, -0.0025648600000000, -0.0067860100000000 ] - [ -0.0052857600000000, 0.0046746400000000, 0.0049763800000000 ] - [ -0.0000131500000000, 0.0000828300000000, 0.0000885100000000 ] - [ -0.0000898000000000, -0.0000438900000000, 0.0000696500000000 ] - [ 0.0000761600000000, -0.0000279800000000, 0.0000561000000000 ] - [ -0.0000777700000000, -0.0003332900000000, 0.0003536400000000 ] - [ 0.0002252000000000, 0.0000933200000000, 0.0002907200000000 ] - [ -0.0002352200000000, 0.0001111200000000, 0.0000743400000000 ] - [ 0.0003012400000000, -0.0009218500000000, -0.0038069100000000 ] - [ 0.0008425300000000, 0.0007811600000000, -0.0007450700000000 ] - [ 0.0019844000000000, -0.0013734000000000, 0.0053028900000000 ] - [ 0.0161990100000000, 0.0045041300000000, 0.0082778900000000 ] - [ 0.0253246600000000, -0.0084932900000000, -0.0185658900000000 ] - [ 0.0086649300000000, -0.0084852400000000, 0.0091942300000000 ] - [ -0.0115921300000000, -0.0044657300000000, 0.0035111700000000 ] - [ -0.0059772700000000, 0.0047959500000000, -0.0020717400000000 ] - [ -0.0003349800000000, -0.0047794800000000, -0.0015414600000000 ] - [ 0.0152909700000000, -0.0203181400000000, 0.0086913200000000 ] - [ 0.0192710900000000, 0.0145242200000000, 0.0054833200000000 ] - [ 0.0457027300000000, -0.0062775400000000, -0.0130459100000000 ] - [ -0.0009642700000000, -0.0019180600000000, 0.0021049000000000 ] - [ -0.0021545800000000, 0.0000825300000000, -0.0006228100000000 ] - [ 0.0003005200000000, -0.0003185700000000, -0.0016268000000000 ] - [ -0.0003219400000000, -0.0000809200000000, 0.0000319200000000 ] - [ -0.0003500900000000, 0.0000672500000000, -0.0004225500000000 ] - [ -0.0001358300000000, 0.0002069500000000, 0.0005955800000000 ] - [ 0.0004216800000000, 0.0014171600000000, 0.0007802300000000 ] - [ 0.0004886500000000, -0.0008215300000000, -0.0002375000000000 ] - [ -0.0013053700000000, 0.0001453400000000, -0.0002861300000000 ] - [ -0.0057479400000000, 0.0048596900000000, 0.0005291300000000 ] - [ 0.0023758800000000, 0.0044356900000000, 0.0020148800000000 ] - [ -0.0029265100000000, -0.0020060300000000, -0.0018390600000000 ] - [ -0.0003457300000000, -0.0010491400000000, -0.0004605600000000 ] - [ -0.0024887000000000, 0.0016192200000000, 0.0002608900000000 ] - [ 0.0009556200000000, 0.0012781800000000, 0.0008827400000000 ] - [ -0.0001568100000000, -0.0003679200000000, -0.0000489700000000 ] - [ -0.0002522600000000, -0.0003964000000000, -0.0001043500000000 ] - [ 0.0006068900000000, 0.0003495300000000, 0.0001569800000000 ] - [ -0.0002972300000000, 0.0002256800000000, 0.0000141300000000 ] - [ -0.0000502300000000, -0.0003340700000000, 0.0000043800000000 ] - [ 0.0003358500000000, 0.0001241200000000, -0.0000072100000000 ] - [ 0.0000431500000000, -0.0000577500000000, -0.0005358700000000 ] - [ 0.0000965200000000, -0.0000978600000000, -0.0002802900000000 ] - [ -0.0003161800000000, 0.0001829600000000, -0.0001364000000000 ] - [ 0.0001270000000000, 0.0001056400000000, -0.0003156500000000 ] - [ -0.0001559100000000, 0.0000361100000000, -0.0002931200000000 ] - [ 0.0000311900000000, -0.0001421300000000, -0.0003290100000000 ] - [ -0.0003553400000000, 0.0001602100000000, 0.0000021900000000 ] - [ 0.0000643900000000, -0.0003597100000000, -0.0000139300000000 ] - [ 0.0002410000000000, 0.0002134000000000, 0.0000242100000000 ] - [ 0.0010211700000000, 0.0000556300000000, 0.0004124200000000 ] - [ 0.0001095500000000, -0.0005020400000000, -0.0000526100000000 ] - [ 0.0010618800000000, 0.0009630600000000, -0.0003549100000000 ] - [ 0.0000236600000000, -0.0000993500000000, -0.0005111900000000 ] - [ 0.0001616900000000, 0.0000600900000000, -0.0003530000000000 ] - [ -0.0001175800000000, 0.0001843000000000, -0.0000752200000000 ] - [ 0.0000133600000000, 0.0012044700000000, 0.0055975800000000 ] - [ -0.0015331600000000, -0.0001818800000000, 0.0018011200000000 ] - [ -0.0018692800000000, 0.0013902900000000, -0.0083467100000000 ] - [ 0.0075541000000000, -0.0068162500000000, 0.0001945900000000 ] - [ -0.0043377100000000, -0.0076800500000000, -0.0021468800000000 ] - [ 0.0016828600000000, 0.0036810200000000, 0.0019311400000000 ] - [ 0.0004967400000000, 0.0010520000000000, 0.0003258000000000 ] - [ 0.0023002400000000, -0.0024200100000000, -0.0008891200000000 ] - [ -0.0005987600000000, -0.0018501800000000, 0.0005717400000000 ] - [ 0.0010909100000000, -0.0011527900000000, -0.0000923800000000 ] - [ -0.0003112300000000, 0.0012598200000000, -0.0013689500000000 ] - [ 0.0021235300000000, 0.0015910900000000, 0.0005450100000000 ] - [ 0.0001391200000000, 0.0005362100000000, -0.0002498900000000 ] - [ 0.0002242700000000, 0.0002237500000000, -0.0004454900000000 ] - [ 0.0000177400000000, -0.0001617900000000, -0.0002381400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1647339100000000, -0.0000662200000000, -0.0003808800000000 ] - [ 0.0001092900000000, 0.0000168700000000, -0.0001190100000000 ] - [ 0.0081016800000000, 0.0001161700000000, 0.0000817000000000 ] - [ 0.0028440800000000, 0.0009766000000000, 0.0000834900000000 ] - [ 0.0002563600000000, -0.0001215400000000, -0.0000989800000000 ] - [ -0.0062782800000000, -0.0036142000000000, -0.0000946000000000 ] - [ -0.0001063900000000, -0.0000175800000000, 0.0001035300000000 ] - [ -0.0070903900000000, -0.0026514100000000, 0.0001183900000000 ] - [ 0.0002592200000000, 0.0001228200000000, -0.0001271000000000 ] - [ -0.0062819200000000, -0.0036321100000000, -0.0001363600000000 ] - [ -0.0037109600000000, 0.0020775000000000, 0.0000784700000000 ] - [ -0.0004247600000000, -0.0001044100000000, 0.0000830800000000 ] - [ 0.0000907100000000, 0.0000472900000000, 0.0002098200000000 ] - [ -0.0003564300000000, -0.0000188900000000, -0.0001162000000000 ] - [ 0.0000438900000000, 0.0000525000000000, 0.0001643300000000 ] - [ -0.0001906400000000, -0.0001838300000000, 0.0000800500000000 ] - [ 0.0000898800000000, 0.0000738300000000, 0.0001094500000000 ] - [ -0.0000083600000000, 0.0000906200000000, 0.0000744500000000 ] - [ 0.0043892700000000, -0.0023535300000000, 0.0050958800000000 ] - [ -0.0268258600000000, -0.0242591200000000, 0.0001406100000000 ] - [ -0.0300365200000000, 0.0134926900000000, -0.0051123700000000 ] - [ 0.0008347400000000, 0.0014850900000000, -0.0009061100000000 ] - [ 0.0002531900000000, -0.0009817300000000, -0.0001520600000000 ] - [ -0.0017720200000000, 0.0011549000000000, 0.0013248800000000 ] - [ -0.0009019900000000, 0.0000127000000000, 0.0001838500000000 ] - [ 0.0002272200000000, 0.0006231200000000, -0.0010037100000000 ] - [ 0.0004382100000000, -0.0010114400000000, 0.0010838700000000 ] - [ -0.0052486600000000, -0.0152525000000000, 0.0265239300000000 ] - [ -0.0134102000000000, 0.0039081000000000, -0.0220576200000000 ] - [ 0.0071732800000000, 0.0017890300000000, -0.0041884800000000 ] - [ 0.0001345200000000, 0.0000122400000000, -0.0000405500000000 ] - [ -0.0001297700000000, -0.0006660900000000, 0.0000452400000000 ] - [ -0.0004813200000000, 0.0003986600000000, -0.0001047500000000 ] - [ -0.0000190500000000, 0.0001875100000000, 0.0000759800000000 ] - [ -0.0000915200000000, -0.0001346200000000, -0.0001242900000000 ] - [ 0.0001109700000000, -0.0000515800000000, -0.0000575400000000 ] - [ 0.0000199500000000, -0.0001971700000000, 0.0000075700000000 ] - [ 0.0000461600000000, 0.0000478300000000, 0.0000106700000000 ] - [ -0.0001336000000000, 0.0002562000000000, -0.0001525300000000 ] - [ 0.0000677200000000, 0.0001445800000000, -0.0001407300000000 ] - [ -0.0001680800000000, 0.0000309000000000, -0.0000472200000000 ] - [ 0.0000183700000000, -0.0001369900000000, 0.0000254600000000 ] - [ -0.0004433000000000, -0.0000854100000000, 0.0000553200000000 ] - [ 0.0002063000000000, 0.0000723900000000, 0.0004844000000000 ] - [ 0.0000321300000000, -0.0002473200000000, -0.0003076800000000 ] - [ -0.0036730900000000, -0.0046785500000000, -0.0114994000000000 ] - [ -0.0054753000000000, -0.0002947900000000, 0.0082298200000000 ] - [ -0.0004930500000000, -0.0010731800000000, 0.0035126600000000 ] - [ -0.0002180100000000, -0.0010090800000000, -0.0005103300000000 ] - [ -0.0007296400000000, 0.0001937600000000, 0.0001570800000000 ] - [ -0.0001930100000000, 0.0004023300000000, 0.0011054800000000 ] - [ 0.0002998600000000, 0.0001437000000000, 0.0002593200000000 ] - [ -0.0002068200000000, 0.0001967400000000, 0.0002542100000000 ] - [ -0.0000114100000000, -0.0003303100000000, 0.0001980200000000 ] - [ -0.0001872300000000, -0.0000440400000000, -0.0000112500000000 ] - [ 0.0001923800000000, -0.0000400400000000, -0.0000792400000000 ] - [ 0.0001004300000000, 0.0000788500000000, -0.0000187400000000 ] - [ -0.0003030200000000, -0.0004647500000000, 0.0008729400000000 ] - [ -0.0001012000000000, 0.0012795800000000, -0.0005756500000000 ] - [ 0.0017817000000000, 0.0000942400000000, -0.0003747500000000 ] - [ -0.0002607200000000, 0.0000077600000000, -0.0002059400000000 ] - [ 0.0005717200000000, -0.0001194000000000, -0.0002502400000000 ] - [ -0.0002404900000000, -0.0004439100000000, 0.0003042800000000 ] - [ 0.0058676300000000, -0.0049920000000000, 0.0061918600000000 ] - [ 0.0015953400000000, 0.0042750600000000, 0.0019677600000000 ] - [ 0.0119419700000000, 0.0028933700000000, -0.0083441600000000 ] - [ 0.0013208500000000, 0.0028471300000000, -0.0018788100000000 ] - [ 0.0099115100000000, 0.0024644200000000, 0.0069356600000000 ] - [ 0.0052640600000000, -0.0045035600000000, -0.0047978900000000 ] - [ -0.0000016600000000, 0.0000936500000000, 0.0000550200000000 ] - [ -0.0000572700000000, -0.0000562700000000, 0.0000762600000000 ] - [ 0.0000775800000000, -0.0000483700000000, 0.0000819300000000 ] - [ 0.0000234700000000, -0.0002259700000000, 0.0001230100000000 ] - [ 0.0002891300000000, 0.0001337700000000, 0.0001957700000000 ] - [ -0.0002078600000000, 0.0002170400000000, 0.0004025500000000 ] - [ 0.0002108600000000, 0.0011601300000000, 0.0042984000000000 ] - [ -0.0012953700000000, -0.0004637900000000, 0.0012260800000000 ] - [ -0.0020236300000000, 0.0008054400000000, -0.0047842900000000 ] - [ -0.0163738800000000, -0.0046376800000000, -0.0083658600000000 ] - [ -0.0232451000000000, 0.0087282100000000, 0.0170936600000000 ] - [ -0.0090489700000000, 0.0093998200000000, -0.0098020100000000 ] - [ 0.0114945200000000, 0.0047359000000000, -0.0035829900000000 ] - [ 0.0057871000000000, -0.0050071000000000, 0.0020033900000000 ] - [ 0.0006326800000000, 0.0047284000000000, 0.0014746900000000 ] - [ -0.0150956000000000, 0.0193737800000000, -0.0081673700000000 ] - [ -0.0191566700000000, -0.0143766000000000, -0.0055213900000000 ] - [ -0.0481450300000000, 0.0060689700000000, 0.0148494000000000 ] - [ 0.0011757700000000, 0.0021434200000000, -0.0022103800000000 ] - [ 0.0018636800000000, -0.0000124000000000, 0.0005243600000000 ] - [ -0.0002174800000000, 0.0000401800000000, 0.0015387100000000 ] - [ 0.0001931200000000, 0.0000452400000000, 0.0001151700000000 ] - [ 0.0004432200000000, -0.0001570700000000, 0.0005651800000000 ] - [ 0.0001703900000000, -0.0000771000000000, -0.0004477800000000 ] - [ -0.0004468800000000, -0.0012818500000000, -0.0006212800000000 ] - [ -0.0005885900000000, 0.0007311200000000, 0.0003960900000000 ] - [ 0.0014285200000000, -0.0001869100000000, 0.0004445300000000 ] - [ 0.0057992500000000, -0.0054623200000000, -0.0000452900000000 ] - [ -0.0018669100000000, -0.0040576000000000, -0.0015353500000000 ] - [ 0.0023569700000000, 0.0022733800000000, 0.0023277300000000 ] - [ 0.0008303400000000, 0.0013703500000000, 0.0009152600000000 ] - [ 0.0019760000000000, -0.0013797200000000, 0.0001891100000000 ] - [ -0.0009117900000000, -0.0018571900000000, -0.0004182400000000 ] - [ -0.0004963100000000, 0.0006351700000000, 0.0000521000000000 ] - [ 0.0003488300000000, -0.0003035500000000, 0.0001073400000000 ] - [ -0.0000533800000000, 0.0000818200000000, -0.0001538400000000 ] - [ -0.0002650700000000, 0.0002190400000000, -0.0000085000000000 ] - [ -0.0000557500000000, -0.0003665900000000, 0.0000038800000000 ] - [ 0.0003248900000000, 0.0001361200000000, 0.0000139200000000 ] - [ -0.0001040900000000, -0.0002465000000000, -0.0000996000000000 ] - [ 0.0001949500000000, 0.0001985300000000, -0.0003586800000000 ] - [ 0.0000816800000000, 0.0000215500000000, -0.0004975500000000 ] - [ 0.0001020000000000, 0.0001078200000000, -0.0003112500000000 ] - [ -0.0001458500000000, 0.0000562800000000, -0.0003290900000000 ] - [ 0.0000368600000000, -0.0001615300000000, -0.0003012500000000 ] - [ -0.0003165400000000, 0.0000990600000000, 0.0000059100000000 ] - [ 0.0000471300000000, -0.0003491700000000, 0.0000219700000000 ] - [ 0.0003133800000000, 0.0002361900000000, -0.0000143600000000 ] - [ -0.0015770600000000, 0.0003781200000000, -0.0004092400000000 ] - [ -0.0002070800000000, -0.0001922800000000, 0.0000566600000000 ] - [ -0.0004052900000000, -0.0006946300000000, 0.0003572300000000 ] - [ -0.0000949300000000, -0.0002095300000000, -0.0001148500000000 ] - [ 0.0001384200000000, 0.0000334600000000, -0.0002770800000000 ] - [ -0.0001158400000000, 0.0000322000000000, -0.0005478800000000 ] - [ 0.0002219800000000, -0.0009964200000000, -0.0062273200000000 ] - [ 0.0012304400000000, 0.0002836500000000, -0.0024045400000000 ] - [ 0.0019243100000000, -0.0016901700000000, 0.0076833300000000 ] - [ -0.0081557300000000, 0.0070549800000000, -0.0002225600000000 ] - [ 0.0044483500000000, 0.0069694500000000, 0.0021575000000000 ] - [ -0.0011044600000000, -0.0032730000000000, -0.0019510200000000 ] - [ -0.0010681500000000, -0.0006017400000000, -0.0003216900000000 ] - [ -0.0024112800000000, 0.0017093800000000, 0.0008985400000000 ] - [ 0.0012710300000000, 0.0021128300000000, -0.0005673700000000 ] - [ -0.0011611500000000, 0.0008326300000000, -0.0005129300000000 ] - [ 0.0006102500000000, -0.0011763200000000, 0.0007499200000000 ] - [ -0.0023666500000000, -0.0013852100000000, -0.0011540700000000 ] - [ 0.0000949700000000, -0.0003215400000000, -0.0003754500000000 ] - [ -0.0005333500000000, -0.0001295300000000, -0.0001717400000000 ] - [ 0.0000530500000000, -0.0001472100000000, -0.0003888200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1575278900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042744200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075984300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073906900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035695400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043123200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046762600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0141761400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035455200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042615800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034801500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047244100000000 ] - [ 0.0000438800000000, 0.0003713600000000, 0.0041242600000000 ] - [ -0.0003435500000000, -0.0001476800000000, 0.0041242600000000 ] - [ 0.0002996700000000, -0.0002236800000000, 0.0041242600000000 ] - [ -0.0004494800000000, -0.0004560100000000, 0.0038698100000000 ] - [ 0.0006196600000000, -0.0001612600000000, 0.0038698100000000 ] - [ -0.0001701800000000, 0.0006172700000000, 0.0038698100000000 ] - [ -0.0083526300000000, 0.0155788100000000, -0.0131612600000000 ] - [ -0.0093153300000000, -0.0150229900000000, -0.0131612600000000 ] - [ 0.0176679600000000, -0.0005558200000000, -0.0131612600000000 ] - [ -0.0010178200000000, -0.0013831900000000, 0.0022828100000000 ] - [ 0.0017067800000000, -0.0001898700000000, 0.0022828100000000 ] - [ -0.0006889600000000, 0.0015730500000000, 0.0022828100000000 ] - [ -0.0001656000000000, 0.0016752800000000, 0.0037286200000000 ] - [ -0.0013680400000000, -0.0009810500000000, 0.0037286200000000 ] - [ 0.0015336400000000, -0.0006942300000000, 0.0037286200000000 ] - [ -0.0124618000000000, -0.0127604200000000, 0.0174375100000000 ] - [ 0.0172817500000000, -0.0044120300000000, 0.0174375100000000 ] - [ -0.0048199400000000, 0.0171724500000000, 0.0174375100000000 ] - [ -0.0002496000000000, -0.0011004600000000, -0.0008277200000000 ] - [ 0.0010778200000000, 0.0003340700000000, -0.0008277200000000 ] - [ -0.0008282300000000, 0.0007663900000000, -0.0008277200000000 ] - [ 0.0003092000000000, 0.0003830000000000, -0.0018803900000000 ] - [ -0.0004862900000000, 0.0000762700000000, -0.0018803900000000 ] - [ 0.0001770900000000, -0.0004592700000000, -0.0018803900000000 ] - [ -0.0011912500000000, -0.0006669000000000, -0.0026679100000000 ] - [ 0.0011731800000000, -0.0006982100000000, -0.0026679100000000 ] - [ 0.0000180800000000, 0.0013651100000000, -0.0026679100000000 ] - [ -0.0001378100000000, 0.0014339200000000, -0.0028993300000000 ] - [ -0.0011729000000000, -0.0008363000000000, -0.0028993300000000 ] - [ 0.0013107100000000, -0.0005976100000000, -0.0028993300000000 ] - [ 0.0006274400000000, 0.0010139900000000, -0.0027292100000000 ] - [ -0.0011918600000000, 0.0000363800000000, -0.0027292100000000 ] - [ 0.0005644200000000, -0.0010503700000000, -0.0027292100000000 ] - [ 0.0006851100000000, -0.0007757800000000, -0.0038237300000000 ] - [ 0.0003292900000000, 0.0009812100000000, -0.0038237300000000 ] - [ -0.0010144000000000, -0.0002054300000000, -0.0038237300000000 ] - [ 0.0006520900000000, -0.0004983600000000, -0.0020354000000000 ] - [ 0.0001055500000000, 0.0008139000000000, -0.0020354000000000 ] - [ -0.0007576300000000, -0.0003155400000000, -0.0020354000000000 ] - [ 0.0004429100000000, -0.0001794700000000, -0.0016113400000000 ] - [ -0.0000660300000000, 0.0004733000000000, -0.0016113400000000 ] - [ -0.0003768800000000, -0.0002938300000000, -0.0016113400000000 ] - [ -0.0002274400000000, -0.0002950500000000, -0.0017076400000000 ] - [ 0.0003692400000000, -0.0000494500000000, -0.0017076400000000 ] - [ -0.0001418000000000, 0.0003445000000000, -0.0017076400000000 ] - [ 0.0011822600000000, 0.0000796900000000, -0.0016088400000000 ] - [ -0.0006601400000000, 0.0009840200000000, -0.0016088400000000 ] - [ -0.0005221200000000, -0.0010637100000000, -0.0016088400000000 ] - [ -0.0011037200000000, -0.0004516900000000, -0.0021382400000000 ] - [ 0.0009430400000000, -0.0007300000000000, -0.0021382400000000 ] - [ 0.0001606800000000, 0.0011816900000000, -0.0021382400000000 ] - [ -0.0034232800000000, 0.0013655400000000, -0.0025872700000000 ] - [ 0.0005290500000000, -0.0036474200000000, -0.0025872700000000 ] - [ 0.0028942300000000, 0.0022818800000000, -0.0025872700000000 ] - [ -0.0023079400000000, -0.0035268600000000, 0.0102250500000000 ] - [ 0.0042083200000000, -0.0002353100000000, 0.0102250500000000 ] - [ -0.0019003800000000, 0.0037621700000000, 0.0102250500000000 ] - [ -0.0002563400000000, -0.0008053600000000, -0.0021886600000000 ] - [ 0.0008256300000000, 0.0001806800000000, -0.0021886600000000 ] - [ -0.0005692900000000, 0.0006246800000000, -0.0021886600000000 ] - [ 0.0003120100000000, -0.0003098100000000, -0.0015264400000000 ] - [ 0.0001123000000000, 0.0004251100000000, -0.0015264400000000 ] - [ -0.0004243100000000, -0.0001153000000000, -0.0015264400000000 ] - [ -0.0008277000000000, 0.0001332800000000, -0.0031130500000000 ] - [ 0.0002984200000000, -0.0007834500000000, -0.0031130500000000 ] - [ 0.0005292800000000, 0.0006501600000000, -0.0031130500000000 ] - [ 0.0111835800000000, 0.0070425900000000, 0.0249952700000000 ] - [ -0.0116908500000000, 0.0061639700000000, 0.0249952700000000 ] - [ 0.0005072700000000, -0.0132065600000000, 0.0249952700000000 ] - [ 0.0075961300000000, 0.0015101000000000, -0.0005419700000000 ] - [ -0.0051058500000000, 0.0058233900000000, -0.0005419700000000 ] - [ -0.0024902800000000, -0.0073334900000000, -0.0005419700000000 ] - [ 0.0118719000000000, -0.0211364900000000, 0.0209989000000000 ] - [ 0.0123687800000000, 0.0208496100000000, 0.0209989000000000 ] - [ -0.0242406900000000, 0.0002868700000000, 0.0209989000000000 ] - [ -0.0003004700000000, 0.0021027600000000, -0.0033011100000000 ] - [ -0.0016708100000000, -0.0013115900000000, -0.0033011100000000 ] - [ 0.0019712800000000, -0.0007911700000000, -0.0033011100000000 ] - [ 0.0005942700000000, 0.0005866500000000, -0.0021963000000000 ] - [ -0.0008051900000000, 0.0002213300000000, -0.0021963000000000 ] - [ 0.0002109100000000, -0.0008079800000000, -0.0021963000000000 ] - [ 0.0005966200000000, 0.0000180900000000, 0.0000885100000000 ] - [ -0.0003139800000000, 0.0005076400000000, 0.0000885100000000 ] - [ -0.0002826400000000, -0.0005257400000000, 0.0000885100000000 ] - [ 0.0014256700000000, -0.0036525300000000, 0.0056559600000000 ] - [ 0.0024503600000000, 0.0030609300000000, 0.0056559600000000 ] - [ -0.0038760200000000, 0.0005916000000000, 0.0056559600000000 ] - [ -0.0022380100000000, 0.0008431100000000, 0.0027263700000000 ] - [ 0.0003888500000000, -0.0023597300000000, 0.0027263700000000 ] - [ 0.0018491600000000, 0.0015166200000000, 0.0027263700000000 ] - [ -0.0006723000000000, 0.0004503000000000, 0.0003743000000000 ] - [ -0.0000538200000000, -0.0008073800000000, 0.0003743000000000 ] - [ 0.0007261300000000, 0.0003570800000000, 0.0003743000000000 ] - [ -0.0002570900000000, 0.0002373900000000, 0.0004272500000000 ] - [ -0.0000770400000000, -0.0003413400000000, 0.0004272500000000 ] - [ 0.0003341300000000, 0.0001039500000000, 0.0004272500000000 ] - [ -0.0002028500000000, -0.0005171800000000, 0.0012792800000000 ] - [ 0.0005493100000000, 0.0000829200000000, 0.0012792800000000 ] - [ -0.0003464700000000, 0.0004342600000000, 0.0012792800000000 ] - [ 0.0002898500000000, 0.0003934200000000, 0.0011216300000000 ] - [ -0.0004856300000000, 0.0000543000000000, 0.0011216300000000 ] - [ 0.0001957900000000, -0.0004477200000000, 0.0011216300000000 ] - [ -0.0003556200000000, 0.0001550600000000, 0.0003923600000000 ] - [ 0.0000435300000000, -0.0003855100000000, 0.0003923600000000 ] - [ 0.0003121000000000, 0.0002304500000000, 0.0003923600000000 ] - [ 0.0010048000000000, 0.0000006200000000, 0.0004748800000000 ] - [ -0.0005029400000000, 0.0008698700000000, 0.0004748800000000 ] - [ -0.0005018600000000, -0.0008704900000000, 0.0004748800000000 ] - [ -0.0001823400000000, -0.0004391800000000, 0.0010130200000000 ] - [ 0.0004715100000000, 0.0000616800000000, 0.0010130200000000 ] - [ -0.0002891700000000, 0.0003775000000000, 0.0010130200000000 ] - [ 0.0017437000000000, -0.0007625900000000, 0.0037165800000000 ] - [ -0.0002114300000000, 0.0018913900000000, 0.0037165800000000 ] - [ -0.0015322700000000, -0.0011287900000000, 0.0037165800000000 ] - [ -0.0051378200000000, 0.0062868400000000, -0.0032902200000000 ] - [ -0.0028756600000000, -0.0075929000000000, -0.0032902200000000 ] - [ 0.0080134700000000, 0.0013060600000000, -0.0032902200000000 ] - [ 0.0026796800000000, 0.0001787700000000, 0.0002597300000000 ] - [ -0.0014946600000000, 0.0022312900000000, 0.0002597300000000 ] - [ -0.0011850200000000, -0.0024100500000000, 0.0002597300000000 ] - [ 0.0018117300000000, -0.0000848000000000, -0.0053948200000000 ] - [ -0.0008324300000000, 0.0016114000000000, -0.0053948200000000 ] - [ -0.0009793000000000, -0.0015266000000000, -0.0053948200000000 ] - [ -0.0003085900000000, -0.0003423400000000, -0.0003509100000000 ] - [ 0.0004507700000000, -0.0000960800000000, -0.0003509100000000 ] - [ -0.0001421800000000, 0.0004384200000000, -0.0003509100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1567591900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045146900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073966000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072424000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037742000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044901900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044495300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0143982800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037988800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045414100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036689000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045456200000000 ] - [ 0.0000807100000000, -0.0001132200000000, -0.0039507600000000 ] - [ 0.0000577000000000, 0.0001265100000000, -0.0039507600000000 ] - [ -0.0001384100000000, -0.0000132900000000, -0.0039507600000000 ] - [ 0.0002871300000000, 0.0002201600000000, -0.0036885200000000 ] - [ -0.0003342300000000, 0.0001385800000000, -0.0036885200000000 ] - [ 0.0000470900000000, -0.0003587400000000, -0.0036885200000000 ] - [ 0.0084883000000000, -0.0152785600000000, 0.0133494100000000 ] - [ 0.0089874700000000, 0.0149903600000000, 0.0133494100000000 ] - [ -0.0174757700000000, 0.0002882000000000, 0.0133494100000000 ] - [ 0.0008489800000000, 0.0011458600000000, -0.0020912300000000 ] - [ -0.0014168400000000, 0.0001623100000000, -0.0020912300000000 ] - [ 0.0005678500000000, -0.0013081700000000, -0.0020912300000000 ] - [ 0.0002863900000000, -0.0014148500000000, -0.0035483000000000 ] - [ 0.0010821000000000, 0.0009554500000000, -0.0035483000000000 ] - [ -0.0013684900000000, 0.0004594000000000, -0.0035483000000000 ] - [ 0.0121299200000000, 0.0124666600000000, -0.0172090900000000 ] - [ -0.0168614000000000, 0.0042714900000000, -0.0172090900000000 ] - [ 0.0047314900000000, -0.0167381500000000, -0.0172090900000000 ] - [ -0.0000698300000000, 0.0009989800000000, 0.0007664600000000 ] - [ -0.0008302200000000, -0.0005599600000000, 0.0007664600000000 ] - [ 0.0009000500000000, -0.0004390100000000, 0.0007664600000000 ] - [ -0.0003818700000000, -0.0000841700000000, 0.0018152800000000 ] - [ 0.0002638300000000, -0.0002886200000000, 0.0018152800000000 ] - [ 0.0001180400000000, 0.0003728000000000, 0.0018152800000000 ] - [ 0.0011080400000000, 0.0003326300000000, 0.0025739800000000 ] - [ -0.0008420900000000, 0.0007932800000000, 0.0025739800000000 ] - [ -0.0002659500000000, -0.0011259100000000, 0.0025739800000000 ] - [ 0.0003235100000000, -0.0011922200000000, 0.0027846300000000 ] - [ 0.0008707400000000, 0.0008762800000000, 0.0027846300000000 ] - [ -0.0011942500000000, 0.0003159400000000, 0.0027846300000000 ] - [ -0.0008224700000000, -0.0011094700000000, 0.0028869300000000 ] - [ 0.0013720600000000, -0.0001575400000000, 0.0028869300000000 ] - [ -0.0005496000000000, 0.0012670100000000, 0.0028869300000000 ] - [ -0.0006904300000000, 0.0009992200000000, 0.0039872900000000 ] - [ -0.0005201300000000, -0.0010975400000000, 0.0039872900000000 ] - [ 0.0012105600000000, 0.0000983200000000, 0.0039872900000000 ] - [ -0.0005983300000000, -0.0000627800000000, 0.0025306400000000 ] - [ 0.0003535400000000, -0.0004867800000000, 0.0025306400000000 ] - [ 0.0002448000000000, 0.0005495600000000, 0.0025306400000000 ] - [ 0.0001400100000000, 0.0004238100000000, 0.0020825400000000 ] - [ -0.0004370300000000, -0.0000906500000000, 0.0020825400000000 ] - [ 0.0002970200000000, -0.0003331500000000, 0.0020825400000000 ] - [ -0.0000651800000000, 0.0001936800000000, 0.0016277800000000 ] - [ -0.0001351400000000, -0.0001532900000000, 0.0016277800000000 ] - [ 0.0002003200000000, -0.0000403900000000, 0.0016277800000000 ] - [ -0.0012639100000000, 0.0002437300000000, 0.0015484800000000 ] - [ 0.0004208800000000, -0.0012164400000000, 0.0015484800000000 ] - [ 0.0008430300000000, 0.0009727100000000, 0.0015484800000000 ] - [ 0.0010099900000000, 0.0001673300000000, 0.0020330400000000 ] - [ -0.0006499100000000, 0.0007910100000000, 0.0020330400000000 ] - [ -0.0003600800000000, -0.0009583400000000, 0.0020330400000000 ] - [ 0.0036314200000000, -0.0011007300000000, 0.0024562400000000 ] - [ -0.0008624500000000, 0.0036952700000000, 0.0024562400000000 ] - [ -0.0027689800000000, -0.0025945400000000, 0.0024562400000000 ] - [ 0.0021410100000000, 0.0034420700000000, -0.0100600800000000 ] - [ -0.0040514200000000, 0.0001331300000000, -0.0100600800000000 ] - [ 0.0019104200000000, -0.0035752000000000, -0.0100600800000000 ] - [ 0.0002520300000000, 0.0009813700000000, 0.0023390800000000 ] - [ -0.0009759100000000, -0.0002724200000000, 0.0023390800000000 ] - [ 0.0007238800000000, -0.0007089500000000, 0.0023390800000000 ] - [ -0.0003514000000000, -0.0002553100000000, 0.0019897200000000 ] - [ 0.0003968000000000, -0.0001766600000000, 0.0019897200000000 ] - [ -0.0000454100000000, 0.0004319700000000, 0.0019897200000000 ] - [ 0.0013640300000000, 0.0000867100000000, 0.0036089900000000 ] - [ -0.0007571000000000, 0.0011379300000000, 0.0036089900000000 ] - [ -0.0006069300000000, -0.0012246400000000, 0.0036089900000000 ] - [ -0.0117623400000000, -0.0079534600000000, -0.0254364500000000 ] - [ 0.0127690700000000, -0.0062097600000000, -0.0254364500000000 ] - [ -0.0010067200000000, 0.0141632200000000, -0.0254364500000000 ] - [ -0.0076829800000000, -0.0012478200000000, 0.0004915400000000 ] - [ 0.0049221300000000, -0.0060297500000000, 0.0004915400000000 ] - [ 0.0027608500000000, 0.0072775700000000, 0.0004915400000000 ] - [ -0.0112891900000000, 0.0200307600000000, -0.0206254500000000 ] - [ -0.0117025600000000, -0.0197921000000000, -0.0206254500000000 ] - [ 0.0229917400000000, -0.0002386600000000, -0.0206254500000000 ] - [ 0.0004844300000000, -0.0018822800000000, 0.0031942900000000 ] - [ 0.0013878900000000, 0.0013606700000000, 0.0031942900000000 ] - [ -0.0018723200000000, 0.0005216100000000, 0.0031942900000000 ] - [ -0.0007156400000000, -0.0006317600000000, 0.0023492000000000 ] - [ 0.0009049400000000, -0.0003038800000000, 0.0023492000000000 ] - [ -0.0001893000000000, 0.0009356400000000, 0.0023492000000000 ] - [ -0.0006211700000000, 0.0001114500000000, 0.0000643500000000 ] - [ 0.0002140700000000, -0.0005936800000000, 0.0000643500000000 ] - [ 0.0004071000000000, 0.0004822300000000, 0.0000643500000000 ] - [ -0.0013386300000000, 0.0030240300000000, -0.0051885900000000 ] - [ -0.0019495700000000, -0.0026713100000000, -0.0051885900000000 ] - [ 0.0032882000000000, -0.0003527200000000, -0.0051885900000000 ] - [ 0.0027094400000000, -0.0005258900000000, -0.0022602200000000 ] - [ -0.0008992900000000, 0.0026093900000000, -0.0022602200000000 ] - [ -0.0018101600000000, -0.0020835000000000, -0.0022602200000000 ] - [ 0.0000245500000000, -0.0001887800000000, -0.0003675600000000 ] - [ 0.0001512100000000, 0.0001156500000000, -0.0003675600000000 ] - [ -0.0001757600000000, 0.0000731300000000, -0.0003675600000000 ] - [ -0.0002924100000000, 0.0002028100000000, -0.0004177600000000 ] - [ -0.0000294300000000, -0.0003546400000000, -0.0004177600000000 ] - [ 0.0003218400000000, 0.0001518300000000, -0.0004177600000000 ] - [ 0.0001460300000000, 0.0002152700000000, -0.0019196500000000 ] - [ -0.0002594400000000, 0.0000188300000000, -0.0019196500000000 ] - [ 0.0001134100000000, -0.0002341000000000, -0.0019196500000000 ] - [ -0.0000595800000000, -0.0001842500000000, -0.0017531800000000 ] - [ 0.0001893600000000, 0.0000405300000000, -0.0017531800000000 ] - [ -0.0001297800000000, 0.0001437300000000, -0.0017531800000000 ] - [ -0.0003080600000000, 0.0000972900000000, -0.0003812900000000 ] - [ 0.0000697800000000, -0.0003154300000000, -0.0003812900000000 ] - [ 0.0002382800000000, 0.0002181400000000, -0.0003812900000000 ] - [ -0.0015690300000000, 0.0004328500000000, -0.0004673300000000 ] - [ 0.0004096500000000, -0.0015752400000000, -0.0004673300000000 ] - [ 0.0011593700000000, 0.0011423900000000, -0.0004673300000000 ] - [ 0.0001152400000000, 0.0001315300000000, -0.0016422000000000 ] - [ -0.0001715300000000, 0.0000340400000000, -0.0016422000000000 ] - [ 0.0000562800000000, -0.0001655600000000, -0.0016422000000000 ] - [ -0.0015358800000000, 0.0009936500000000, -0.0043687000000000 ] - [ -0.0000925800000000, -0.0018269400000000, -0.0043687000000000 ] - [ 0.0016284700000000, 0.0008332900000000, -0.0043687000000000 ] - [ 0.0044737800000000, -0.0060251200000000, 0.0033043400000000 ] - [ 0.0029810200000000, 0.0068869700000000, 0.0033043400000000 ] - [ -0.0074548000000000, -0.0008618400000000, 0.0033043400000000 ] - [ -0.0032339900000000, 0.0002692800000000, -0.0002523200000000 ] - [ 0.0013837900000000, -0.0029353600000000, -0.0002523200000000 ] - [ 0.0018502000000000, 0.0026660800000000, -0.0002523200000000 ] - [ -0.0018814600000000, -0.0002212200000000, 0.0047666800000000 ] - [ 0.0011323100000000, -0.0015187800000000, 0.0047666800000000 ] - [ 0.0007491500000000, 0.0017400000000000, 0.0047666800000000 ] - [ 0.0005420400000000, 0.0005548300000000, -0.0002798100000000 ] - [ -0.0007515100000000, 0.0001920000000000, -0.0002798100000000 ] - [ 0.0002094800000000, -0.0007468300000000, -0.0002798100000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0080915700000000, 0.0001161000000000, -0.0001222200000000 ] - [ -0.0028562000000000, -0.0009788200000000, -0.0001226400000000 ] - [ -0.1524841800000000, 0.0000055400000000, 0.0003724600000000 ] - [ -0.0002349900000000, -0.0000541200000000, 0.0000837300000000 ] - [ 0.0037124500000000, 0.0021055900000000, -0.0000956000000000 ] - [ 0.0004240600000000, 0.0001035000000000, -0.0001038900000000 ] - [ 0.0011898300000000, -0.0001685000000000, 0.0001041000000000 ] - [ 0.0005884600000000, -0.0008171000000000, 0.0000980100000000 ] - [ 0.0001089300000000, -0.0000200200000000, -0.0001302700000000 ] - [ 0.0070887500000000, 0.0026491600000000, -0.0001543900000000 ] - [ 0.0011891500000000, 0.0001710900000000, 0.0000827600000000 ] - [ 0.0005960000000000, -0.0008260700000000, 0.0000864200000000 ] - [ -0.0000547100000000, 0.0001766300000000, 0.0002082000000000 ] - [ -0.0000321500000000, 0.0000692100000000, -0.0002597600000000 ] - [ 0.0001047900000000, -0.0002479500000000, 0.0003121700000000 ] - [ 0.0030760100000000, 0.0006998900000000, 0.0040672500000000 ] - [ 0.0021794200000000, -0.0016620800000000, -0.0029045400000000 ] - [ 0.0003917500000000, 0.0006883900000000, -0.0009026700000000 ] - [ -0.0010566300000000, -0.0006587700000000, -0.0005243700000000 ] - [ 0.0006066000000000, 0.0004845400000000, -0.0007572800000000 ] - [ 0.0010163600000000, -0.0018837100000000, 0.0015447300000000 ] - [ -0.0001837600000000, -0.0002896300000000, 0.0000957700000000 ] - [ 0.0000578800000000, 0.0000510100000000, 0.0001370700000000 ] - [ 0.0000550200000000, 0.0000642400000000, 0.0000425300000000 ] - [ 0.0091270800000000, -0.0014415800000000, -0.0000668900000000 ] - [ -0.0005315400000000, -0.0060616900000000, 0.0019377000000000 ] - [ 0.0005523500000000, 0.0042563600000000, -0.0015919000000000 ] - [ 0.0053653400000000, 0.0149253700000000, 0.0289767500000000 ] - [ 0.0151047100000000, -0.0039250400000000, -0.0251813700000000 ] - [ -0.0061649700000000, -0.0025217900000000, -0.0035487700000000 ] - [ -0.0083862100000000, -0.0002611200000000, 0.0003124000000000 ] - [ -0.0025330800000000, 0.0053797900000000, -0.0005588300000000 ] - [ -0.0004742800000000, -0.0020226900000000, 0.0001343500000000 ] - [ 0.0004955800000000, -0.0007138800000000, -0.0052798600000000 ] - [ -0.0006375100000000, 0.0001029800000000, 0.0040736200000000 ] - [ 0.0010810600000000, 0.0005422100000000, 0.0011008700000000 ] - [ -0.0023831900000000, 0.0002648600000000, 0.0004415600000000 ] - [ -0.0002143200000000, -0.0001892600000000, 0.0007721900000000 ] - [ -0.0020624900000000, -0.0014754200000000, -0.0013578000000000 ] - [ 0.0002006800000000, 0.0005881000000000, -0.0005660300000000 ] - [ 0.0004348400000000, 0.0001117100000000, -0.0000004300000000 ] - [ 0.0000731300000000, -0.0002802000000000, 0.0003962700000000 ] - [ -0.0000472400000000, -0.0000376200000000, 0.0000835500000000 ] - [ 0.0001920300000000, -0.0000786000000000, 0.0002013800000000 ] - [ 0.0000508800000000, 0.0000599500000000, -0.0000475200000000 ] - [ 0.0446430600000000, -0.0067089600000000, 0.0084317100000000 ] - [ 0.0152060700000000, -0.0204161500000000, -0.0045100000000000 ] - [ 0.0188429200000000, 0.0133575300000000, -0.0049707000000000 ] - [ 0.0173413400000000, -0.0104384600000000, -0.0102639700000000 ] - [ 0.0108423900000000, 0.0101779300000000, -0.0030563100000000 ] - [ 0.0321909900000000, 0.0061596900000000, 0.0149439600000000 ] - [ 0.0003914700000000, 0.0003088100000000, 0.0001759000000000 ] - [ 0.0000460900000000, -0.0004585300000000, 0.0002828100000000 ] - [ -0.0005541000000000, -0.0007232800000000, 0.0002461200000000 ] - [ -0.0001153800000000, -0.0000187400000000, -0.0000427800000000 ] - [ 0.0000467500000000, -0.0002205300000000, 0.0000222100000000 ] - [ -0.0001228100000000, 0.0001954400000000, -0.0001047900000000 ] - [ 0.0000006200000000, 0.0002206300000000, -0.0000671500000000 ] - [ -0.0001000200000000, -0.0001776500000000, 0.0000029800000000 ] - [ 0.0000777500000000, -0.0000361900000000, -0.0000231300000000 ] - [ -0.0000247500000000, -0.0001532100000000, -0.0000326800000000 ] - [ 0.0000969400000000, 0.0000228000000000, -0.0000512700000000 ] - [ -0.0001141100000000, 0.0001567500000000, -0.0000637900000000 ] - [ 0.0000029700000000, 0.0006967100000000, -0.0005156200000000 ] - [ -0.0000239100000000, -0.0000272200000000, -0.0000854200000000 ] - [ -0.0005143000000000, -0.0001384300000000, 0.0004573100000000 ] - [ 0.0006957000000000, -0.0004767300000000, -0.0003804900000000 ] - [ -0.0006821900000000, -0.0006326700000000, 0.0003043800000000 ] - [ -0.0000951600000000, 0.0009046600000000, 0.0002894000000000 ] - [ -0.0007288500000000, -0.0008127500000000, -0.0012240600000000 ] - [ -0.0012762800000000, 0.0000058700000000, 0.0011467500000000 ] - [ -0.0000754000000000, -0.0000979100000000, 0.0003283300000000 ] - [ -0.0000330100000000, -0.0003966700000000, 0.0001001800000000 ] - [ 0.0001172200000000, 0.0001205400000000, 0.0002398800000000 ] - [ -0.0002309200000000, 0.0002190900000000, 0.0003399200000000 ] - [ 0.0002762900000000, 0.0000841100000000, 0.0001088000000000 ] - [ -0.0001793300000000, 0.0001797800000000, 0.0002179000000000 ] - [ 0.0000612700000000, -0.0003252000000000, 0.0004141700000000 ] - [ 0.0013039600000000, -0.0006106300000000, -0.0001195100000000 ] - [ -0.0002833600000000, -0.0007045500000000, 0.0008211100000000 ] - [ 0.0005203200000000, 0.0011825200000000, -0.0008212800000000 ] - [ -0.0114263800000000, -0.0030197500000000, -0.0030350100000000 ] - [ -0.0057186400000000, 0.0055057900000000, 0.0016891800000000 ] - [ -0.0007649300000000, -0.0037680700000000, 0.0012001900000000 ] - [ 0.0058989900000000, 0.0006423800000000, 0.0092827200000000 ] - [ 0.0003384500000000, 0.0010297600000000, 0.0033922700000000 ] - [ 0.0031574100000000, 0.0060077000000000, -0.0128471800000000 ] - [ -0.0018635200000000, -0.0034412200000000, 0.0021431200000000 ] - [ -0.0046479500000000, 0.0008355300000000, -0.0001691500000000 ] - [ 0.0005909900000000, 0.0006813800000000, -0.0021270700000000 ] - [ -0.0027391000000000, 0.0010124800000000, -0.0003154500000000 ] - [ -0.0002005100000000, 0.0018426100000000, -0.0000173300000000 ] - [ -0.0007308400000000, -0.0005762100000000, 0.0005641900000000 ] - [ 0.0000388800000000, 0.0001991400000000, 0.0002628000000000 ] - [ -0.0000314100000000, -0.0001698100000000, -0.0000136500000000 ] - [ -0.0001220400000000, 0.0000362200000000, -0.0000384600000000 ] - [ -0.0007634800000000, -0.0003346900000000, 0.0012067300000000 ] - [ 0.0002917800000000, 0.0002126300000000, 0.0009016200000000 ] - [ -0.0005962200000000, -0.0005875800000000, -0.0013781400000000 ] - [ -0.0004902700000000, -0.0007895200000000, 0.0003582100000000 ] - [ -0.0028091200000000, 0.0020846000000000, 0.0003221200000000 ] - [ 0.0009369700000000, 0.0018286000000000, 0.0000520300000000 ] - [ 0.0073220100000000, -0.0088142300000000, 0.0000695400000000 ] - [ 0.0015813900000000, 0.0022683200000000, -0.0002465500000000 ] - [ 0.0149796600000000, 0.0023781600000000, 0.0003422000000000 ] - [ -0.0005749800000000, -0.0000385900000000, 0.0002343600000000 ] - [ -0.0006646500000000, 0.0006289100000000, 0.0001068800000000 ] - [ 0.0009567200000000, 0.0007681700000000, -0.0003329400000000 ] - [ 0.0011800000000000, 0.0011917200000000, -0.0093743800000000 ] - [ -0.0040752200000000, -0.0054452000000000, 0.0003378300000000 ] - [ -0.0075321300000000, 0.0027194800000000, 0.0081440600000000 ] - [ 0.0001619200000000, 0.0000847000000000, -0.0002360200000000 ] - [ -0.0002141700000000, -0.0000288000000000, -0.0002715400000000 ] - [ -0.0000186500000000, -0.0001088100000000, -0.0004263500000000 ] - [ -0.0003795800000000, 0.0002315600000000, 0.0000079500000000 ] - [ 0.0001209600000000, -0.0003217100000000, 0.0000178000000000 ] - [ 0.0002340400000000, 0.0002002300000000, -0.0000166100000000 ] - [ -0.0002358700000000, 0.0002089500000000, 0.0000247700000000 ] - [ -0.0000491800000000, -0.0003591500000000, -0.0000055600000000 ] - [ 0.0003487200000000, 0.0001649100000000, -0.0000149900000000 ] - [ -0.0000421500000000, -0.0001752900000000, -0.0002929800000000 ] - [ 0.0001577300000000, 0.0000615100000000, -0.0003176000000000 ] - [ -0.0000895900000000, 0.0000972800000000, -0.0003218600000000 ] - [ 0.0001098000000000, 0.0001700000000000, -0.0001126900000000 ] - [ -0.0001748500000000, 0.0000432600000000, -0.0002534500000000 ] - [ -0.0000501100000000, -0.0001062000000000, -0.0005816100000000 ] - [ -0.0002483700000000, 0.0001426100000000, -0.0002417600000000 ] - [ -0.0002428800000000, -0.0007820400000000, -0.0002469100000000 ] - [ -0.0002087200000000, 0.0003410300000000, 0.0004992900000000 ] - [ 0.0007141100000000, 0.0010168500000000, -0.0000284200000000 ] - [ 0.0024254800000000, -0.0025907600000000, 0.0000339400000000 ] - [ -0.0005401100000000, -0.0018689600000000, 0.0000053700000000 ] - [ 0.0005032900000000, 0.0001010900000000, -0.0016802700000000 ] - [ 0.0002091500000000, 0.0002303800000000, -0.0010042800000000 ] - [ 0.0001196200000000, 0.0007420400000000, 0.0017557300000000 ] - [ 0.0000329600000000, 0.0007922900000000, -0.0001952400000000 ] - [ 0.0012666800000000, 0.0003606900000000, -0.0013794200000000 ] - [ 0.0003835700000000, -0.0009553000000000, 0.0006382600000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081030400000000, -0.0000957100000000, -0.0001165500000000 ] - [ 0.0028455800000000, 0.0009748300000000, -0.0001191500000000 ] - [ 0.1534566400000000, 0.0000010200000000, 0.0004204300000000 ] - [ 0.0002250200000000, 0.0000620700000000, 0.0000902400000000 ] - [ -0.0037120400000000, -0.0020758500000000, -0.0000890400000000 ] - [ -0.0004280500000000, -0.0001044300000000, -0.0000985500000000 ] - [ -0.0011886300000000, 0.0001779500000000, 0.0001109100000000 ] - [ -0.0005967100000000, 0.0008208700000000, 0.0001096200000000 ] - [ -0.0001028200000000, 0.0000211500000000, -0.0001248500000000 ] - [ -0.0070910400000000, -0.0026857900000000, -0.0001479400000000 ] - [ -0.0011890100000000, -0.0001747300000000, 0.0000936500000000 ] - [ -0.0005899600000000, 0.0008116200000000, 0.0000962800000000 ] - [ 0.0001761100000000, 0.0000792500000000, -0.0000339800000000 ] - [ -0.0002464000000000, -0.0000916300000000, 0.0004334600000000 ] - [ 0.0000613600000000, 0.0000130200000000, -0.0001404600000000 ] - [ -0.0032292000000000, -0.0009389800000000, -0.0038865000000000 ] - [ -0.0018822500000000, 0.0016382900000000, 0.0030781400000000 ] - [ -0.0005098900000000, -0.0004249700000000, 0.0010666800000000 ] - [ 0.0011835700000000, 0.0009197100000000, 0.0006977900000000 ] - [ -0.0008943300000000, -0.0005103200000000, 0.0009364200000000 ] - [ -0.0008467100000000, 0.0016462300000000, -0.0013745900000000 ] - [ 0.0000204200000000, 0.0000540400000000, 0.0000878100000000 ] - [ 0.0002338000000000, -0.0000836100000000, 0.0000445400000000 ] - [ -0.0001713400000000, 0.0001912000000000, 0.0001413200000000 ] - [ -0.0090132900000000, 0.0016961400000000, 0.0002639000000000 ] - [ 0.0002527000000000, 0.0060285200000000, -0.0017621000000000 ] - [ -0.0003693200000000, -0.0045145100000000, 0.0017752700000000 ] - [ -0.0056057400000000, -0.0151449800000000, -0.0288512200000000 ] - [ -0.0148021300000000, 0.0038057700000000, 0.0252635800000000 ] - [ 0.0061294300000000, 0.0027026500000000, 0.0038298100000000 ] - [ 0.0080531800000000, 0.0001489600000000, -0.0003906000000000 ] - [ 0.0027732400000000, -0.0056141100000000, 0.0004891000000000 ] - [ 0.0005189400000000, 0.0023193500000000, -0.0001994400000000 ] - [ -0.0005651700000000, 0.0010140600000000, 0.0051868900000000 ] - [ 0.0004044000000000, -0.0003074000000000, -0.0041412500000000 ] - [ -0.0007794000000000, -0.0006342800000000, -0.0011550000000000 ] - [ 0.0022908900000000, -0.0006020800000000, -0.0005448500000000 ] - [ 0.0005417700000000, 0.0002738900000000, -0.0008581500000000 ] - [ 0.0018134100000000, 0.0017122300000000, 0.0012596200000000 ] - [ -0.0000048600000000, -0.0003493400000000, 0.0004555100000000 ] - [ -0.0007388600000000, -0.0000622500000000, -0.0001109200000000 ] - [ 0.0000343900000000, -0.0000023700000000, -0.0005009800000000 ] - [ -0.0001472000000000, -0.0000519600000000, 0.0000644300000000 ] - [ -0.0000180600000000, -0.0000408100000000, -0.0000562700000000 ] - [ -0.0000329300000000, 0.0001519000000000, 0.0001979900000000 ] - [ -0.0470423800000000, 0.0064006900000000, -0.0101289100000000 ] - [ -0.0149796200000000, 0.0195699900000000, 0.0040097500000000 ] - [ -0.0188376500000000, -0.0133605500000000, 0.0050559500000000 ] - [ -0.0177001400000000, 0.0104279600000000, 0.0113878100000000 ] - [ -0.0102811500000000, -0.0097711700000000, 0.0034216300000000 ] - [ -0.0312745400000000, -0.0054340500000000, -0.0132224500000000 ] - [ 0.0001960000000000, -0.0000522300000000, 0.0002963300000000 ] - [ -0.0005519100000000, 0.0008156000000000, 0.0001904000000000 ] - [ 0.0004930200000000, 0.0000938200000000, 0.0002346400000000 ] - [ -0.0001739800000000, -0.0000821300000000, -0.0000392700000000 ] - [ 0.0001846500000000, 0.0000153100000000, -0.0001025500000000 ] - [ 0.0001745000000000, 0.0001053500000000, 0.0000278900000000 ] - [ -0.0000781300000000, 0.0000965900000000, 0.0000102000000000 ] - [ -0.0001423100000000, -0.0000406400000000, -0.0000556400000000 ] - [ 0.0002389900000000, -0.0000552500000000, -0.0000326800000000 ] - [ -0.0000648700000000, -0.0001282400000000, -0.0000682000000000 ] - [ 0.0001876800000000, 0.0000378300000000, -0.0000450100000000 ] - [ -0.0000847400000000, 0.0000625900000000, -0.0000367700000000 ] - [ 0.0002396500000000, -0.0004616300000000, 0.0004173600000000 ] - [ -0.0003049400000000, 0.0001196400000000, -0.0000127900000000 ] - [ 0.0005995800000000, -0.0001868200000000, -0.0005527400000000 ] - [ -0.0008606000000000, 0.0004037600000000, 0.0005274400000000 ] - [ 0.0008285600000000, 0.0005365500000000, -0.0001643500000000 ] - [ 0.0001070200000000, -0.0007307600000000, -0.0001439600000000 ] - [ 0.0007415200000000, 0.0009884400000000, 0.0013791600000000 ] - [ 0.0011125200000000, -0.0000820900000000, -0.0009877900000000 ] - [ 0.0002176400000000, -0.0000092400000000, -0.0001712100000000 ] - [ -0.0000129400000000, -0.0001823900000000, 0.0003574800000000 ] - [ 0.0004092100000000, 0.0001239000000000, 0.0002255600000000 ] - [ -0.0002328300000000, 0.0001116100000000, 0.0001176100000000 ] - [ 0.0002357500000000, 0.0001631400000000, 0.0003881000000000 ] - [ -0.0002861500000000, 0.0001300600000000, 0.0002804400000000 ] - [ -0.0000975800000000, -0.0002431500000000, 0.0000903000000000 ] - [ -0.0016041700000000, 0.0005147500000000, 0.0000421500000000 ] - [ 0.0005175800000000, 0.0004923300000000, -0.0009001300000000 ] - [ -0.0004664300000000, -0.0008798600000000, 0.0007479800000000 ] - [ 0.0113300700000000, 0.0032850400000000, 0.0029257800000000 ] - [ 0.0055289200000000, -0.0057145300000000, -0.0017836400000000 ] - [ 0.0010618100000000, 0.0037208900000000, -0.0012986900000000 ] - [ -0.0060142500000000, -0.0009314300000000, -0.0094027900000000 ] - [ -0.0000353200000000, -0.0009879400000000, -0.0035402300000000 ] - [ -0.0033568400000000, -0.0057819200000000, 0.0127662400000000 ] - [ 0.0020687900000000, 0.0036849300000000, -0.0022521200000000 ] - [ 0.0043452700000000, -0.0007540000000000, 0.0000786000000000 ] - [ -0.0005075500000000, -0.0009471300000000, 0.0020382700000000 ] - [ 0.0026207700000000, -0.0010442800000000, 0.0004488300000000 ] - [ 0.0002980800000000, -0.0019171900000000, 0.0001637400000000 ] - [ 0.0007481100000000, 0.0007115900000000, -0.0004111100000000 ] - [ -0.0000713500000000, -0.0000743000000000, -0.0001197000000000 ] - [ -0.0000603800000000, 0.0000787200000000, 0.0001589600000000 ] - [ 0.0002416400000000, -0.0000711000000000, 0.0001774900000000 ] - [ 0.0008278900000000, -0.0002914800000000, -0.0007282400000000 ] - [ 0.0002206100000000, 0.0001448800000000, -0.0004173600000000 ] - [ 0.0000455100000000, 0.0008509000000000, 0.0018579400000000 ] - [ 0.0009521800000000, 0.0011217900000000, 0.0001193700000000 ] - [ 0.0023003100000000, -0.0018749600000000, 0.0001638800000000 ] - [ -0.0008730200000000, -0.0023935000000000, 0.0004328300000000 ] - [ -0.0080040300000000, 0.0091585700000000, 0.0000429200000000 ] - [ -0.0014451600000000, -0.0029385900000000, 0.0002813300000000 ] - [ -0.0142756100000000, -0.0018941300000000, -0.0001616600000000 ] - [ 0.0000057700000000, 0.0004836700000000, -0.0002296900000000 ] - [ 0.0005574000000000, -0.0013273800000000, -0.0000993800000000 ] - [ -0.0002929800000000, -0.0005065800000000, 0.0003390300000000 ] - [ -0.0012567100000000, -0.0014457400000000, 0.0088045500000000 ] - [ 0.0043355400000000, 0.0055621200000000, -0.0009945500000000 ] - [ 0.0072735600000000, -0.0024942000000000, -0.0087105600000000 ] - [ 0.0000676300000000, 0.0001296600000000, -0.0003888200000000 ] - [ -0.0000876300000000, 0.0001211700000000, -0.0003506300000000 ] - [ 0.0000872900000000, -0.0001961000000000, -0.0002020800000000 ] - [ -0.0002938700000000, 0.0000294500000000, -0.0000017500000000 ] - [ -0.0000099300000000, -0.0003889000000000, -0.0000112000000000 ] - [ 0.0003224900000000, 0.0002499700000000, 0.0000246000000000 ] - [ -0.0003230900000000, 0.0002241600000000, -0.0000212900000000 ] - [ -0.0000464000000000, -0.0003406800000000, 0.0000091100000000 ] - [ 0.0003055200000000, 0.0001015200000000, 0.0000181800000000 ] - [ -0.0000295600000000, -0.0001351500000000, -0.0003315400000000 ] - [ 0.0001437700000000, 0.0000322800000000, -0.0003105100000000 ] - [ -0.0001447900000000, 0.0001202100000000, -0.0002997300000000 ] - [ 0.0001227600000000, 0.0000354900000000, -0.0005213200000000 ] - [ -0.0001209800000000, 0.0000562900000000, -0.0003777200000000 ] - [ 0.0001096100000000, -0.0001960700000000, -0.0000559800000000 ] - [ -0.0004180900000000, 0.0001220800000000, 0.0002472500000000 ] - [ 0.0003488300000000, 0.0000798900000000, 0.0002546800000000 ] - [ 0.0007611600000000, 0.0000997700000000, -0.0004922200000000 ] - [ -0.0012885700000000, -0.0005672800000000, 0.0000346500000000 ] - [ -0.0025361900000000, 0.0018768600000000, -0.0000282500000000 ] - [ 0.0012138900000000, 0.0021328500000000, 0.0000023800000000 ] - [ -0.0005726800000000, -0.0004081000000000, 0.0010580100000000 ] - [ 0.0000892000000000, -0.0001383700000000, 0.0003816500000000 ] - [ -0.0003539700000000, -0.0005295400000000, -0.0023779600000000 ] - [ 0.0001992500000000, -0.0005747400000000, -0.0004287200000000 ] - [ -0.0015703900000000, -0.0002661900000000, 0.0007524000000000 ] - [ -0.0003135900000000, 0.0006523800000000, -0.0012680000000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0073640100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072057100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1844102600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052986700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045293900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054174100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008430400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044317800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0144290700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053962100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008702700000000 ] - [ 0.0001678400000000, 0.0011293400000000, 0.0043872900000000 ] - [ -0.0010619600000000, -0.0004193200000000, 0.0043872900000000 ] - [ 0.0008941200000000, -0.0007100200000000, 0.0043872900000000 ] - [ 0.0033273800000000, 0.0006246800000000, 0.0043590300000000 ] - [ -0.0022046800000000, 0.0025692600000000, 0.0043590300000000 ] - [ -0.0011227000000000, -0.0031939400000000, 0.0043590300000000 ] - [ 0.0005129600000000, 0.0017494000000000, 0.0038231600000000 ] - [ -0.0017715100000000, -0.0004304600000000, 0.0038231600000000 ] - [ 0.0012585400000000, -0.0013189400000000, 0.0038231600000000 ] - [ -0.0005556400000000, -0.0005054500000000, 0.0042747300000000 ] - [ 0.0007155600000000, -0.0002284800000000, 0.0042747300000000 ] - [ -0.0001599100000000, 0.0007339300000000, 0.0042747300000000 ] - [ 0.0001070800000000, -0.0046581200000000, -0.0093991000000000 ] - [ 0.0039805100000000, 0.0024218000000000, -0.0093991000000000 ] - [ -0.0040875900000000, 0.0022363200000000, -0.0093991000000000 ] - [ 0.0133390500000000, 0.0122351400000000, 0.0177454000000000 ] - [ -0.0172654700000000, 0.0054343800000000, 0.0177454000000000 ] - [ 0.0039264200000000, -0.0176695300000000, 0.0177454000000000 ] - [ -0.0069985300000000, 0.0012646400000000, 0.0041831000000000 ] - [ 0.0024040500000000, -0.0066932300000000, 0.0041831000000000 ] - [ 0.0045944800000000, 0.0054285900000000, 0.0041831000000000 ] - [ -0.0019672400000000, -0.0008020900000000, -0.0050455400000000 ] - [ 0.0016782500000000, -0.0013026300000000, -0.0050455400000000 ] - [ 0.0002889800000000, 0.0021047200000000, -0.0050455400000000 ] - [ 0.0015172400000000, -0.0005178900000000, -0.0004221600000000 ] - [ -0.0003101100000000, 0.0015729100000000, -0.0004221600000000 ] - [ -0.0012071200000000, -0.0010550200000000, -0.0004221600000000 ] - [ -0.0004878500000000, 0.0017667100000000, -0.0035078300000000 ] - [ -0.0012860900000000, -0.0013058400000000, -0.0035078300000000 ] - [ 0.0017739400000000, -0.0004608700000000, -0.0035078300000000 ] - [ 0.0006287400000000, 0.0006923800000000, -0.0025051100000000 ] - [ -0.0009139900000000, 0.0001983100000000, -0.0025051100000000 ] - [ 0.0002852500000000, -0.0008906900000000, -0.0025051100000000 ] - [ 0.0209355500000000, -0.0019160600000000, 0.0163467200000000 ] - [ -0.0088084200000000, 0.0190887500000000, 0.0163467200000000 ] - [ -0.0121271300000000, -0.0171726900000000, 0.0163467200000000 ] - [ -0.0107540200000000, 0.0052504500000000, 0.0317821700000000 ] - [ 0.0008299900000000, -0.0119384800000000, 0.0317821700000000 ] - [ 0.0099240300000000, 0.0066880300000000, 0.0317821700000000 ] - [ -0.0006161500000000, 0.0001675400000000, -0.0005102900000000 ] - [ 0.0001629800000000, -0.0006173700000000, -0.0005102900000000 ] - [ 0.0004531700000000, 0.0004498300000000, -0.0005102900000000 ] - [ -0.0001476600000000, -0.0007987600000000, -0.0017158400000000 ] - [ 0.0007655800000000, 0.0002715100000000, -0.0017158400000000 ] - [ -0.0006179200000000, 0.0005272600000000, -0.0017158400000000 ] - [ 0.0003671900000000, 0.0004221100000000, -0.0019348500000000 ] - [ -0.0005491500000000, 0.0001069400000000, -0.0019348500000000 ] - [ 0.0001819600000000, -0.0005290500000000, -0.0019348500000000 ] - [ -0.0014000100000000, -0.0006522500000000, -0.0030433100000000 ] - [ 0.0012648800000000, -0.0008863200000000, -0.0030433100000000 ] - [ 0.0001351400000000, 0.0015385700000000, -0.0030433100000000 ] - [ -0.0001532900000000, 0.0015896500000000, -0.0029043000000000 ] - [ -0.0013000300000000, -0.0009275700000000, -0.0029043000000000 ] - [ 0.0014533200000000, -0.0006620700000000, -0.0029043000000000 ] - [ 0.0004591100000000, -0.0003604500000000, -0.0011497900000000 ] - [ 0.0000826000000000, 0.0005778300000000, -0.0011497900000000 ] - [ -0.0005417200000000, -0.0002173800000000, -0.0011497900000000 ] - [ -0.0005583300000000, -0.0010394100000000, -0.0024292200000000 ] - [ 0.0011793200000000, 0.0000361800000000, -0.0024292200000000 ] - [ -0.0006209900000000, 0.0010032300000000, -0.0024292200000000 ] - [ 0.0003922300000000, -0.0002928000000000, -0.0018299800000000 ] - [ 0.0000574600000000, 0.0004860900000000, -0.0018299800000000 ] - [ -0.0004496900000000, -0.0001932800000000, -0.0018299800000000 ] - [ 0.0004285000000000, -0.0002273600000000, -0.0018450200000000 ] - [ -0.0000173500000000, 0.0004847700000000, -0.0018450200000000 ] - [ -0.0004111400000000, -0.0002574100000000, -0.0018450200000000 ] - [ -0.0000467700000000, -0.0012209800000000, -0.0022505900000000 ] - [ 0.0010807800000000, 0.0005699900000000, -0.0022505900000000 ] - [ -0.0010340200000000, 0.0006509900000000, -0.0022505900000000 ] - [ -0.0074483600000000, -0.0008447100000000, -0.0005054700000000 ] - [ 0.0044557200000000, -0.0060281100000000, -0.0005054700000000 ] - [ 0.0029926400000000, 0.0068728200000000, -0.0005054700000000 ] - [ -0.0006128200000000, -0.0016014400000000, -0.0045959900000000 ] - [ 0.0016932900000000, 0.0002700000000000, -0.0045959900000000 ] - [ -0.0010804800000000, 0.0013314300000000, -0.0045959900000000 ] - [ 0.0009900300000000, -0.0048306400000000, 0.0092572100000000 ] - [ 0.0036884500000000, 0.0032727100000000, 0.0092572100000000 ] - [ -0.0046784700000000, 0.0015579300000000, 0.0092572100000000 ] - [ -0.0023629500000000, -0.0003346500000000, 0.0027077500000000 ] - [ 0.0014712900000000, -0.0018790500000000, 0.0027077500000000 ] - [ 0.0008916500000000, 0.0022137000000000, 0.0027077500000000 ] - [ -0.0003313900000000, -0.0009503100000000, -0.0024771000000000 ] - [ 0.0009886900000000, 0.0001881600000000, -0.0024771000000000 ] - [ -0.0006573000000000, 0.0007621500000000, -0.0024771000000000 ] - [ 0.0004738900000000, -0.0003126800000000, -0.0017795700000000 ] - [ 0.0000338400000000, 0.0005667400000000, -0.0017795700000000 ] - [ -0.0005077400000000, -0.0002540600000000, -0.0017795700000000 ] - [ 0.0020854600000000, 0.0006136200000000, 0.0029842400000000 ] - [ -0.0015741400000000, 0.0014992500000000, 0.0029842400000000 ] - [ -0.0005113200000000, -0.0021128700000000, 0.0029842400000000 ] - [ -0.0064257400000000, 0.0088319200000000, -0.0089947400000000 ] - [ -0.0044358000000000, -0.0099808200000000, -0.0089947400000000 ] - [ 0.0108615400000000, 0.0011489000000000, -0.0089947400000000 ] - [ 0.0012072500000000, -0.0001705800000000, 0.0006575800000000 ] - [ -0.0004559000000000, 0.0011308000000000, 0.0006575800000000 ] - [ -0.0007513500000000, -0.0009602200000000, 0.0006575800000000 ] - [ -0.0051620100000000, 0.0030659000000000, 0.0101460000000000 ] - [ -0.0000741400000000, -0.0060033800000000, 0.0101460000000000 ] - [ 0.0052361500000000, 0.0029374800000000, 0.0101460000000000 ] - [ 0.0001428700000000, 0.0002875900000000, 0.0008597500000000 ] - [ -0.0003205000000000, -0.0000200600000000, 0.0008597500000000 ] - [ 0.0001776300000000, -0.0002675300000000, 0.0008597500000000 ] - [ -0.0004006200000000, 0.0001454100000000, 0.0004317600000000 ] - [ 0.0000743800000000, -0.0004196500000000, 0.0004317600000000 ] - [ 0.0003262400000000, 0.0002742500000000, 0.0004317600000000 ] - [ -0.0002660100000000, 0.0002346900000000, 0.0004515600000000 ] - [ -0.0000702400000000, -0.0003477100000000, 0.0004515600000000 ] - [ 0.0003362500000000, 0.0001130300000000, 0.0004515600000000 ] - [ -0.0002118400000000, -0.0004906900000000, 0.0012777400000000 ] - [ 0.0005308700000000, 0.0000618900000000, 0.0012777400000000 ] - [ -0.0003190300000000, 0.0004288000000000, 0.0012777400000000 ] - [ 0.0003240300000000, 0.0004369600000000, 0.0013306500000000 ] - [ -0.0005404300000000, 0.0000621400000000, 0.0013306500000000 ] - [ 0.0002164000000000, -0.0004991000000000, 0.0013306500000000 ] - [ -0.0004402000000000, 0.0000801200000000, 0.0005471800000000 ] - [ 0.0001507100000000, -0.0004212800000000, 0.0005471800000000 ] - [ 0.0002894900000000, 0.0003411600000000, 0.0005471800000000 ] - [ -0.0027104300000000, 0.0001110100000000, -0.0005417600000000 ] - [ 0.0012590800000000, -0.0024028000000000, -0.0005417600000000 ] - [ 0.0014513500000000, 0.0022917900000000, -0.0005417600000000 ] - [ -0.0002049700000000, -0.0004093100000000, 0.0011160200000000 ] - [ 0.0004569600000000, 0.0000271500000000, 0.0011160200000000 ] - [ -0.0002519900000000, 0.0003821700000000, 0.0011160200000000 ] - [ -0.0001609300000000, -0.0003348000000000, -0.0044191100000000 ] - [ 0.0003704100000000, 0.0000280300000000, -0.0044191100000000 ] - [ -0.0002094800000000, 0.0003067700000000, -0.0044191100000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0076229800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074299600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1834450800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051135400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034702000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047337000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051882300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010673200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046879600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0141501700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052125100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010395500000000 ] - [ -0.0000427300000000, -0.0008712300000000, -0.0042051700000000 ] - [ 0.0007758700000000, 0.0003986200000000, -0.0042051700000000 ] - [ -0.0007331500000000, 0.0004726200000000, -0.0042051700000000 ] - [ -0.0034729300000000, -0.0008588600000000, -0.0041878400000000 ] - [ 0.0024802600000000, -0.0025782200000000, -0.0041878400000000 ] - [ 0.0009926800000000, 0.0034370800000000, -0.0041878400000000 ] - [ -0.0003872000000000, -0.0014893800000000, -0.0036393300000000 ] - [ 0.0014834400000000, 0.0004093700000000, -0.0036393300000000 ] - [ -0.0010962400000000, 0.0010800100000000, -0.0036393300000000 ] - [ 0.0003901100000000, 0.0002683400000000, -0.0040870500000000 ] - [ -0.0004274400000000, 0.0002036800000000, -0.0040870500000000 ] - [ 0.0000373300000000, -0.0004720100000000, -0.0040870500000000 ] - [ 0.0000330200000000, 0.0049183300000000, 0.0095697200000000 ] - [ -0.0042759100000000, -0.0024305700000000, 0.0095697200000000 ] - [ 0.0042428900000000, -0.0024877600000000, 0.0095697200000000 ] - [ -0.0136693400000000, -0.0125473700000000, -0.0176066400000000 ] - [ 0.0177010100000000, -0.0055643100000000, -0.0176066400000000 ] - [ -0.0040316700000000, 0.0181116800000000, -0.0176066400000000 ] - [ 0.0066563700000000, -0.0013680500000000, -0.0042477200000000 ] - [ -0.0021434200000000, 0.0064486100000000, -0.0042477200000000 ] - [ -0.0045129500000000, -0.0050805700000000, -0.0042477200000000 ] - [ 0.0018799200000000, 0.0010968000000000, 0.0049689800000000 ] - [ -0.0018898200000000, 0.0010796600000000, 0.0049689800000000 ] - [ 0.0000099000000000, -0.0021764600000000, 0.0049689800000000 ] - [ -0.0015908800000000, 0.0001789800000000, 0.0003449000000000 ] - [ 0.0006404400000000, -0.0014672400000000, 0.0003449000000000 ] - [ 0.0009504400000000, 0.0012882600000000, 0.0003449000000000 ] - [ 0.0006708200000000, -0.0015259800000000, 0.0033924000000000 ] - [ 0.0009861300000000, 0.0013439400000000, 0.0033924000000000 ] - [ -0.0016569500000000, 0.0001820400000000, 0.0033924000000000 ] - [ -0.0008185200000000, -0.0007822500000000, 0.0026515400000000 ] - [ 0.0010867100000000, -0.0003177300000000, 0.0026515400000000 ] - [ -0.0002681900000000, 0.0010999800000000, 0.0026515400000000 ] - [ -0.0218889600000000, 0.0019416000000000, -0.0165582000000000 ] - [ 0.0092630100000000, -0.0199272000000000, -0.0165582000000000 ] - [ 0.0126259600000000, 0.0179856000000000, -0.0165582000000000 ] - [ 0.0100354200000000, -0.0051427700000000, -0.0305371000000000 ] - [ -0.0005639400000000, 0.0112623100000000, -0.0305371000000000 ] - [ -0.0094714800000000, -0.0061195400000000, -0.0305371000000000 ] - [ 0.0012021300000000, 0.0000747700000000, 0.0009779500000000 ] - [ -0.0006658200000000, 0.0010036900000000, 0.0009779500000000 ] - [ -0.0005363100000000, -0.0010784600000000, 0.0009779500000000 ] - [ -0.0001434500000000, 0.0006949800000000, 0.0016389100000000 ] - [ -0.0005301500000000, -0.0004717200000000, 0.0016389100000000 ] - [ 0.0006736000000000, -0.0002232600000000, 0.0016389100000000 ] - [ -0.0004399700000000, -0.0001058200000000, 0.0018811100000000 ] - [ 0.0003116300000000, -0.0003281200000000, 0.0018811100000000 ] - [ 0.0001283400000000, 0.0004339400000000, 0.0018811100000000 ] - [ 0.0013097400000000, 0.0003727500000000, 0.0029435300000000 ] - [ -0.0009776800000000, 0.0009478900000000, 0.0029435300000000 ] - [ -0.0003320600000000, -0.0013206400000000, 0.0029435300000000 ] - [ 0.0003929000000000, -0.0013522000000000, 0.0028026500000000 ] - [ 0.0009745900000000, 0.0010163700000000, 0.0028026500000000 ] - [ -0.0013674900000000, 0.0003358300000000, 0.0028026500000000 ] - [ -0.0006074800000000, 0.0002711900000000, 0.0012979800000000 ] - [ 0.0000688800000000, -0.0006616900000000, 0.0012979800000000 ] - [ 0.0005386000000000, 0.0003905000000000, 0.0012979800000000 ] - [ 0.0005514000000000, 0.0012103800000000, 0.0025725500000000 ] - [ -0.0013239200000000, -0.0001276600000000, 0.0025725500000000 ] - [ 0.0007725200000000, -0.0010827200000000, 0.0025725500000000 ] - [ -0.0004299000000000, -0.0002735400000000, 0.0022943300000000 ] - [ 0.0004518400000000, -0.0002355400000000, 0.0022943300000000 ] - [ -0.0000219400000000, 0.0005090800000000, 0.0022943300000000 ] - [ 0.0000934400000000, 0.0004581200000000, 0.0023339600000000 ] - [ -0.0004434600000000, -0.0001481400000000, 0.0023339600000000 ] - [ 0.0003500200000000, -0.0003099800000000, 0.0023339600000000 ] - [ -0.0002499000000000, 0.0011204300000000, 0.0021737900000000 ] - [ -0.0008453800000000, -0.0007766300000000, 0.0021737900000000 ] - [ 0.0010952700000000, -0.0003438000000000, 0.0021737900000000 ] - [ 0.0073640000000000, 0.0011183900000000, 0.0004166400000000 ] - [ -0.0046505500000000, 0.0058182100000000, 0.0004166400000000 ] - [ -0.0027134400000000, -0.0069366100000000, 0.0004166400000000 ] - [ 0.0004840900000000, 0.0013149900000000, 0.0044752900000000 ] - [ -0.0013808600000000, -0.0002382600000000, 0.0044752900000000 ] - [ 0.0008967700000000, -0.0010767300000000, 0.0044752900000000 ] - [ -0.0007981300000000, 0.0050545400000000, -0.0093695600000000 ] - [ -0.0039782900000000, -0.0032184700000000, -0.0093695600000000 ] - [ 0.0047764200000000, -0.0018360700000000, -0.0093695600000000 ] - [ 0.0022369500000000, 0.0002855400000000, -0.0025440900000000 ] - [ -0.0013657600000000, 0.0017944900000000, -0.0025440900000000 ] - [ -0.0008711900000000, -0.0020800300000000, -0.0025440900000000 ] - [ 0.0003088400000000, 0.0010732600000000, 0.0026259900000000 ] - [ -0.0010838900000000, -0.0002691700000000, 0.0026259900000000 ] - [ 0.0007750500000000, -0.0008041000000000, 0.0026259900000000 ] - [ -0.0003887200000000, -0.0003155500000000, 0.0022426200000000 ] - [ 0.0004676400000000, -0.0001788700000000, 0.0022426200000000 ] - [ -0.0000789200000000, 0.0004944200000000, 0.0022426200000000 ] - [ -0.0016075700000000, -0.0002985700000000, -0.0025244600000000 ] - [ 0.0010623600000000, -0.0012429100000000, -0.0025244600000000 ] - [ 0.0005452100000000, 0.0015414800000000, -0.0025244600000000 ] - [ 0.0057382800000000, -0.0085183000000000, 0.0089844800000000 ] - [ 0.0045079300000000, 0.0092286500000000, 0.0089844800000000 ] - [ -0.0102462100000000, -0.0007103400000000, 0.0089844800000000 ] - [ -0.0017585100000000, 0.0006122500000000, -0.0006499900000000 ] - [ 0.0003490300000000, -0.0018290300000000, -0.0006499900000000 ] - [ 0.0014094700000000, 0.0012167900000000, -0.0006499900000000 ] - [ 0.0049517100000000, -0.0032552000000000, -0.0106772600000000 ] - [ 0.0003432300000000, 0.0059159100000000, -0.0106772600000000 ] - [ -0.0052949400000000, -0.0026607100000000, -0.0106772600000000 ] - [ 0.0000894700000000, -0.0000739700000000, -0.0014848200000000 ] - [ 0.0000193300000000, 0.0001144700000000, -0.0014848200000000 ] - [ -0.0001088000000000, -0.0000405000000000, -0.0014848200000000 ] - [ -0.0002684900000000, 0.0001113200000000, -0.0004226600000000 ] - [ 0.0000378400000000, -0.0002881800000000, -0.0004226600000000 ] - [ 0.0002306500000000, 0.0001768600000000, -0.0004226600000000 ] - [ -0.0002898700000000, 0.0001980900000000, -0.0004469400000000 ] - [ -0.0000266200000000, -0.0003500800000000, -0.0004469400000000 ] - [ 0.0003164800000000, 0.0001519900000000, -0.0004469400000000 ] - [ 0.0001420900000000, 0.0001792700000000, -0.0019017400000000 ] - [ -0.0002263000000000, 0.0000334200000000, -0.0019017400000000 ] - [ 0.0000842100000000, -0.0002126900000000, -0.0019017400000000 ] - [ -0.0000883200000000, -0.0002315700000000, -0.0019632600000000 ] - [ 0.0002447100000000, 0.0000393000000000, -0.0019632600000000 ] - [ -0.0001563900000000, 0.0001922800000000, -0.0019632600000000 ] - [ -0.0002212800000000, 0.0001802500000000, -0.0005407400000000 ] - [ -0.0000454600000000, -0.0002817600000000, -0.0005407400000000 ] - [ 0.0002667400000000, 0.0001015100000000, -0.0005407400000000 ] - [ 0.0021490100000000, 0.0003391100000000, 0.0005514900000000 ] - [ -0.0013681900000000, 0.0016915400000000, 0.0005514900000000 ] - [ -0.0007808200000000, -0.0020306500000000, 0.0005514900000000 ] - [ 0.0001374200000000, 0.0000984000000000, -0.0017349700000000 ] - [ -0.0001539300000000, 0.0000698100000000, -0.0017349700000000 ] - [ 0.0000165100000000, -0.0001682100000000, -0.0017349700000000 ] - [ 0.0003962300000000, 0.0005515200000000, 0.0037942800000000 ] - [ -0.0006757500000000, 0.0000673900000000, 0.0037942800000000 ] - [ 0.0002795100000000, -0.0006189100000000, 0.0037942800000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000327200000000, 0.0001348700000000, -0.0001362400000000 ] - [ -0.0072276000000000, 0.0080515600000000, 0.0046782600000000 ] - [ -0.0001221400000000, 0.0000527000000000, 0.0001986300000000 ] - [ -0.0061842500000000, 0.0083633900000000, -0.0039148600000000 ] - [ 0.0009664700000000, -0.0001309000000000, -0.0003275600000000 ] - [ 0.0017121600000000, -0.0000834400000000, 0.0005369900000000 ] - [ 0.0090658400000000, 0.0005871600000000, 0.0001287000000000 ] - [ 0.0001092200000000, -0.0000496000000000, 0.0002135300000000 ] - [ -0.0043616600000000, -0.0064049700000000, -0.0085784700000000 ] - [ -0.0000491400000000, -0.0000299500000000, -0.0000159200000000 ] - [ -0.0011176100000000, 0.0005787300000000, 0.0005407200000000 ] - [ 0.0004559400000000, -0.0007520900000000, 0.0011542200000000 ] - [ -0.3099824600000000, -0.0130771000000000, -0.0021587800000000 ] - [ 0.0039210100000000, 0.0057751800000000, -0.0003317800000000 ] - [ 0.0034539600000000, -0.0055244000000000, 0.0005401200000000 ] - [ -0.0030393300000000, -0.0032107100000000, -0.0078926400000000 ] - [ 0.0028274600000000, 0.0003012400000000, 0.0009361200000000 ] - [ -0.0000395400000000, 0.0012481000000000, -0.0002211300000000 ] - [ 0.0001903700000000, 0.0003380000000000, 0.0003377400000000 ] - [ -0.0003516200000000, -0.0003647400000000, 0.0002707400000000 ] - [ 0.0002560000000000, -0.0001231800000000, -0.0001290700000000 ] - [ 0.0002587800000000, -0.0013047400000000, -0.0027804200000000 ] - [ 0.0029851500000000, 0.0001970000000000, 0.0051051300000000 ] - [ -0.0000343000000000, -0.0002403300000000, 0.0004344600000000 ] - [ 0.0001898000000000, 0.0001560600000000, 0.0002528600000000 ] - [ -0.0000577200000000, -0.0000626200000000, 0.0003346900000000 ] - [ -0.0001781300000000, 0.0002665600000000, 0.0001440700000000 ] - [ -0.0000604700000000, -0.0000865400000000, 0.0001684900000000 ] - [ 0.0001624700000000, -0.0000293300000000, 0.0001612600000000 ] - [ -0.0000814300000000, 0.0001211100000000, 0.0001729300000000 ] - [ -0.0003416000000000, 0.0000619300000000, -0.0000397000000000 ] - [ 0.0000686700000000, -0.0001036700000000, -0.0001213700000000 ] - [ 0.0000923500000000, 0.0000116800000000, 0.0000797700000000 ] - [ 0.0066181400000000, 0.0001245400000000, -0.0020150200000000 ] - [ -0.0029974200000000, 0.0004641500000000, -0.0012543100000000 ] - [ 0.0004309500000000, 0.0000899400000000, 0.0003153700000000 ] - [ -0.0011502600000000, -0.0002153400000000, -0.0008833900000000 ] - [ 0.0000059200000000, 0.0001168600000000, 0.0000115300000000 ] - [ 0.0003332600000000, -0.0004717500000000, 0.0019340800000000 ] - [ 0.0030797600000000, 0.0039866900000000, 0.0029898400000000 ] - [ 0.1039608700000000, 0.0372988500000000, 0.0784984100000000 ] - [ -0.0000807600000000, -0.0030078600000000, -0.0001507300000000 ] - [ 0.1111913600000000, 0.0382582700000000, -0.0866231600000000 ] - [ -0.0005533700000000, -0.0030391200000000, 0.0000239300000000 ] - [ 0.0034756800000000, 0.0033405200000000, -0.0031024800000000 ] - [ -0.0000189400000000, 0.0000644300000000, 0.0000106100000000 ] - [ -0.0000763900000000, -0.0000441800000000, 0.0000354900000000 ] - [ 0.0001015100000000, -0.0000366300000000, 0.0000286800000000 ] - [ 0.0001141300000000, -0.0003048900000000, 0.0000333700000000 ] - [ 0.0002646200000000, 0.0001300300000000, 0.0002409300000000 ] - [ -0.0001902200000000, 0.0001347400000000, 0.0002367900000000 ] - [ -0.0003532700000000, 0.0007856400000000, 0.0002998300000000 ] - [ 0.0023345800000000, 0.0004667400000000, -0.0028997200000000 ] - [ -0.0002081300000000, -0.0002671300000000, -0.0000219100000000 ] - [ 0.0887779100000000, -0.0652894100000000, 0.0124743300000000 ] - [ 0.0016035100000000, -0.0020206800000000, 0.0004025800000000 ] - [ -0.0034088300000000, 0.0026452600000000, -0.0005130700000000 ] - [ -0.0010028200000000, 0.0000568300000000, 0.0006222100000000 ] - [ -0.0005564600000000, 0.0003156900000000, -0.0018123300000000 ] - [ -0.0005131400000000, 0.0000523000000000, -0.0004330800000000 ] - [ 0.0008874700000000, -0.0051989900000000, -0.0036859200000000 ] - [ -0.0000105800000000, -0.0006236600000000, 0.0002798100000000 ] - [ -0.0010077800000000, 0.0012549100000000, 0.0018006700000000 ] - [ -0.0001041100000000, 0.0000957000000000, 0.0001393500000000 ] - [ -0.0007323700000000, -0.0001161600000000, -0.0006002600000000 ] - [ 0.0001971800000000, 0.0000367200000000, -0.0003746000000000 ] - [ -0.0000719000000000, 0.0000153600000000, -0.0000914000000000 ] - [ 0.0000063400000000, 0.0000041400000000, -0.0000303700000000 ] - [ -0.0000464100000000, 0.0001593000000000, 0.0001550600000000 ] - [ -0.0031387400000000, 0.0027869200000000, 0.0058752900000000 ] - [ -0.0013684900000000, -0.0000555300000000, 0.0002274600000000 ] - [ -0.0006809100000000, -0.0003801000000000, 0.0003335200000000 ] - [ -0.0030656700000000, -0.0026428600000000, -0.0000479500000000 ] - [ -0.0022358900000000, 0.0005390300000000, 0.0000897600000000 ] - [ -0.0039175100000000, 0.0022179200000000, 0.0002270400000000 ] - [ -0.0022203200000000, 0.0002879100000000, 0.0017727100000000 ] - [ -0.0000267800000000, 0.0000459400000000, 0.0000609000000000 ] - [ 0.0024474900000000, -0.0003902600000000, 0.0027979200000000 ] - [ -0.0001547700000000, -0.0002622100000000, -0.0000543100000000 ] - [ 0.0002570000000000, 0.0000143600000000, 0.0002090200000000 ] - [ 0.0000166300000000, 0.0001951300000000, 0.0002156700000000 ] - [ -0.0000380900000000, 0.0001398200000000, -0.0000988600000000 ] - [ -0.0001261500000000, -0.0000836400000000, -0.0000738900000000 ] - [ 0.0001640600000000, -0.0000403000000000, -0.0000970000000000 ] - [ -0.0000895500000000, -0.0001877300000000, -0.0001210100000000 ] - [ 0.0001926700000000, 0.0000378700000000, -0.0000792500000000 ] - [ -0.0001015400000000, 0.0000971100000000, -0.0000774500000000 ] - [ 0.0001024000000000, 0.0000672100000000, -0.0001057200000000 ] - [ -0.0001743000000000, 0.0000302700000000, -0.0001031500000000 ] - [ 0.0001348900000000, -0.0001438200000000, -0.0002020100000000 ] - [ -0.0001923400000000, 0.0001431800000000, 0.0000451100000000 ] - [ -0.0001201900000000, 0.0000569300000000, -0.0002417400000000 ] - [ 0.0002624900000000, -0.0001170100000000, -0.0003527700000000 ] - [ 0.0003839800000000, 0.0007996500000000, 0.0009332500000000 ] - [ 0.0009252700000000, 0.0002359400000000, -0.0019100900000000 ] - [ 0.0001402300000000, -0.0002273600000000, 0.0000732000000000 ] - [ 0.0000864000000000, -0.0003011600000000, 0.0002906500000000 ] - [ 0.0004098300000000, 0.0002656500000000, 0.0000984700000000 ] - [ -0.0002760100000000, 0.0000094000000000, 0.0000415300000000 ] - [ 0.0002385700000000, 0.0001651200000000, 0.0002054600000000 ] - [ -0.0002651400000000, 0.0001112400000000, 0.0002091000000000 ] - [ 0.0000049200000000, -0.0002679000000000, 0.0001873300000000 ] - [ -0.0003079900000000, 0.0001182600000000, 0.0000407800000000 ] - [ 0.0000635400000000, -0.0003079000000000, 0.0000233400000000 ] - [ 0.0002956200000000, 0.0001761900000000, -0.0000651200000000 ] - [ -0.0001314000000000, -0.0000015600000000, -0.0002102400000000 ] - [ -0.0016254200000000, 0.0002360900000000, -0.0000162000000000 ] - [ 0.0005201800000000, 0.0003563500000000, 0.0000164800000000 ] - [ -0.0000966200000000, -0.0001514200000000, -0.0000656600000000 ] - [ 0.0001204100000000, 0.0000629400000000, -0.0003509400000000 ] - [ -0.0001582700000000, 0.0001219900000000, -0.0002610400000000 ] - [ 0.0006098800000000, -0.0004931300000000, -0.0003710700000000 ] - [ -0.0034813200000000, -0.0015540100000000, 0.0054195300000000 ] - [ -0.0001011100000000, -0.0001875400000000, -0.0000321800000000 ] - [ -0.0006589900000000, 0.0046534800000000, -0.0002668300000000 ] - [ 0.0006257400000000, -0.0015888000000000, -0.0002507100000000 ] - [ 0.0088990400000000, -0.0089832100000000, 0.0007640800000000 ] - [ 0.0003737300000000, -0.0000028700000000, 0.0004634400000000 ] - [ 0.0000524000000000, -0.0004408300000000, 0.0000681700000000 ] - [ -0.0005796000000000, -0.0008911100000000, 0.0014090900000000 ] - [ 0.0025516500000000, 0.0011934000000000, 0.0022357200000000 ] - [ 0.0009787300000000, 0.0002599700000000, 0.0002107200000000 ] - [ 0.0003711200000000, -0.0004541400000000, -0.0015324700000000 ] - [ -0.0000918900000000, 0.0002083700000000, -0.0008745100000000 ] - [ -0.0000575100000000, 0.0002647200000000, -0.0004461600000000 ] - [ 0.0005758100000000, 0.0003903500000000, -0.0004165400000000 ] - [ -0.0003500500000000, 0.0001292400000000, -0.0000156200000000 ] - [ -0.0000290100000000, -0.0004834200000000, -0.0000185300000000 ] - [ 0.0003326900000000, 0.0002773600000000, 0.0000335700000000 ] - [ -0.0002938200000000, 0.0002267500000000, 0.0000146600000000 ] - [ -0.0000550900000000, -0.0003489400000000, 0.0000129100000000 ] - [ 0.0003353900000000, 0.0001228700000000, 0.0000165400000000 ] - [ -0.0000315200000000, -0.0001393000000000, -0.0002936800000000 ] - [ 0.0001624500000000, 0.0000369600000000, -0.0002417000000000 ] - [ -0.0001585000000000, 0.0001303900000000, -0.0002416600000000 ] - [ 0.0001198100000000, 0.0001049600000000, -0.0003138000000000 ] - [ -0.0001547100000000, 0.0000455100000000, -0.0002954400000000 ] - [ 0.0000462500000000, -0.0001635100000000, -0.0002597200000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000229300000000, -0.0001297500000000, -0.0001009800000000 ] - [ 0.0071664600000000, -0.0079853900000000, -0.0048731700000000 ] - [ 0.0001084700000000, -0.0000465100000000, -0.0000197000000000 ] - [ 0.0061100700000000, -0.0082725900000000, 0.0040434400000000 ] - [ -0.0009592800000000, 0.0001312800000000, 0.0001206900000000 ] - [ -0.0017173900000000, 0.0000848400000000, -0.0007208600000000 ] - [ -0.0090738700000000, -0.0005808800000000, 0.0000467300000000 ] - [ -0.0001152100000000, 0.0000460700000000, 0.0000042900000000 ] - [ 0.0043482200000000, 0.0062832100000000, 0.0082642800000000 ] - [ 0.0000511500000000, 0.0000241200000000, -0.0002375000000000 ] - [ 0.0011202200000000, -0.0005844000000000, -0.0003648300000000 ] - [ -0.0004476500000000, 0.0007262600000000, -0.0009603500000000 ] - [ 0.3146582500000000, 0.0140144200000000, 0.0025529700000000 ] - [ -0.0041696200000000, -0.0058218400000000, 0.0005187800000000 ] - [ -0.0032698100000000, 0.0052829400000000, -0.0003648900000000 ] - [ 0.0028410100000000, 0.0029346400000000, 0.0080034500000000 ] - [ -0.0024436900000000, -0.0003211500000000, -0.0007742500000000 ] - [ -0.0000872100000000, -0.0009804200000000, 0.0003802100000000 ] - [ -0.0000665600000000, -0.0000802600000000, -0.0001623400000000 ] - [ 0.0000711000000000, 0.0003395000000000, -0.0000943800000000 ] - [ -0.0000842000000000, -0.0001152500000000, 0.0003017300000000 ] - [ -0.0003988400000000, 0.0010646000000000, 0.0029720100000000 ] - [ -0.0026800900000000, -0.0001969900000000, -0.0049096000000000 ] - [ -0.0000829700000000, 0.0004888300000000, -0.0002419300000000 ] - [ -0.0000661600000000, 0.0001005000000000, -0.0000749500000000 ] - [ -0.0002163800000000, 0.0000353500000000, -0.0001542000000000 ] - [ 0.0003459200000000, -0.0004973900000000, 0.0000329700000000 ] - [ -0.0000999300000000, -0.0001497200000000, 0.0000029400000000 ] - [ 0.0001252300000000, 0.0000036300000000, 0.0000090700000000 ] - [ -0.0000412000000000, 0.0001321600000000, -0.0000006400000000 ] - [ 0.0000190000000000, -0.0001585600000000, -0.0000274500000000 ] - [ 0.0001752000000000, -0.0001283400000000, 0.0000560500000000 ] - [ -0.0000258700000000, 0.0003139800000000, -0.0001407500000000 ] - [ -0.0066596000000000, 0.0001643000000000, 0.0019499000000000 ] - [ 0.0027261700000000, -0.0006841800000000, 0.0011334300000000 ] - [ -0.0001371700000000, -0.0001816500000000, -0.0003766200000000 ] - [ 0.0010539400000000, -0.0001240400000000, 0.0007863000000000 ] - [ 0.0003129000000000, -0.0000168900000000, -0.0000889600000000 ] - [ -0.0005813400000000, 0.0007016600000000, -0.0020026000000000 ] - [ -0.0028723800000000, -0.0037096400000000, -0.0031132900000000 ] - [ -0.1059138700000000, -0.0389566500000000, -0.0818539100000000 ] - [ 0.0001891600000000, 0.0027044700000000, 0.0000452800000000 ] - [ -0.1130199700000000, -0.0400859100000000, 0.0901814200000000 ] - [ 0.0007160300000000, 0.0028860900000000, 0.0001050900000000 ] - [ -0.0034385000000000, -0.0030967200000000, 0.0032574300000000 ] - [ 0.0000044200000000, 0.0001501600000000, 0.0001438400000000 ] - [ -0.0001032300000000, -0.0000740500000000, 0.0001219700000000 ] - [ 0.0000873100000000, -0.0000591800000000, 0.0001216400000000 ] - [ -0.0000592000000000, -0.0002656200000000, 0.0004532300000000 ] - [ 0.0002087900000000, 0.0001957100000000, 0.0002594300000000 ] - [ -0.0003187800000000, 0.0001061500000000, 0.0002561800000000 ] - [ 0.0009137800000000, -0.0005213300000000, 0.0001809000000000 ] - [ -0.0028304500000000, -0.0001078800000000, 0.0033380100000000 ] - [ 0.0001553100000000, -0.0003459800000000, 0.0005133800000000 ] - [ -0.0901710000000000, 0.0678446900000000, -0.0129974000000000 ] - [ -0.0013629300000000, 0.0018089900000000, -0.0004817500000000 ] - [ 0.0034320800000000, -0.0022859100000000, 0.0004356100000000 ] - [ 0.0009100700000000, 0.0002548400000000, -0.0006962200000000 ] - [ 0.0003291500000000, -0.0005457300000000, 0.0017456900000000 ] - [ 0.0008271900000000, -0.0001328300000000, 0.0003681400000000 ] - [ -0.0009392000000000, 0.0049070900000000, 0.0035908900000000 ] - [ 0.0002932700000000, 0.0006857600000000, -0.0003794300000000 ] - [ 0.0007857500000000, -0.0010315300000000, -0.0018822700000000 ] - [ 0.0003407800000000, 0.0001449700000000, -0.0002439800000000 ] - [ 0.0004067100000000, 0.0002026700000000, 0.0004981700000000 ] - [ -0.0001080600000000, -0.0003589300000000, 0.0002747700000000 ] - [ -0.0000915300000000, -0.0000901900000000, 0.0002350200000000 ] - [ 0.0001361600000000, -0.0001024200000000, 0.0001679900000000 ] - [ 0.0000620600000000, 0.0000180100000000, -0.0000094200000000 ] - [ 0.0031257200000000, -0.0025735600000000, -0.0056541100000000 ] - [ 0.0011870900000000, -0.0000292200000000, -0.0000207400000000 ] - [ 0.0008294400000000, 0.0002688300000000, -0.0001611900000000 ] - [ 0.0030395200000000, 0.0020496100000000, 0.0004989600000000 ] - [ 0.0027517800000000, -0.0002698300000000, 0.0003732400000000 ] - [ 0.0034608900000000, -0.0019400700000000, 0.0002281300000000 ] - [ 0.0027086300000000, -0.0000592200000000, -0.0012269600000000 ] - [ -0.0004301200000000, 0.0002680800000000, 0.0004274300000000 ] - [ -0.0024821000000000, -0.0001778700000000, -0.0022942300000000 ] - [ -0.0001471500000000, 0.0001598800000000, -0.0000279100000000 ] - [ -0.0000180100000000, -0.0002272000000000, -0.0002871600000000 ] - [ 0.0000391300000000, 0.0001177900000000, -0.0002883800000000 ] - [ -0.0000242100000000, 0.0001574000000000, 0.0000199400000000 ] - [ -0.0001036400000000, -0.0001126200000000, 0.0000001000000000 ] - [ 0.0001272400000000, -0.0000545900000000, 0.0000194200000000 ] - [ -0.0000096300000000, -0.0001102800000000, 0.0000172700000000 ] - [ 0.0001119800000000, 0.0000235400000000, -0.0000196700000000 ] - [ -0.0001072800000000, 0.0001394800000000, -0.0000245700000000 ] - [ 0.0000953300000000, 0.0001485000000000, 0.0000012600000000 ] - [ -0.0001143200000000, 0.0000330900000000, -0.0000019000000000 ] - [ -0.0000457700000000, -0.0001311800000000, 0.0001006100000000 ] - [ 0.0000623200000000, -0.0001764500000000, 0.0000990600000000 ] - [ 0.0002059100000000, -0.0001448000000000, 0.0003724100000000 ] - [ -0.0002237900000000, 0.0002429500000000, 0.0004911900000000 ] - [ -0.0004161000000000, -0.0006688600000000, -0.0007811000000000 ] - [ -0.0010267500000000, -0.0003278900000000, 0.0020659000000000 ] - [ -0.0000238900000000, 0.0001935700000000, 0.0000677900000000 ] - [ -0.0000135000000000, -0.0003266300000000, 0.0001867100000000 ] - [ 0.0001002300000000, 0.0001005000000000, 0.0003881300000000 ] - [ -0.0002834400000000, 0.0002453600000000, 0.0004346900000000 ] - [ 0.0002159800000000, 0.0001623700000000, 0.0002705100000000 ] - [ -0.0002414200000000, 0.0001057300000000, 0.0002663400000000 ] - [ 0.0000585100000000, -0.0002892500000000, 0.0002966700000000 ] - [ -0.0003434600000000, 0.0001468100000000, -0.0000374000000000 ] - [ 0.0000325600000000, -0.0003909800000000, -0.0000213600000000 ] - [ 0.0002604800000000, 0.0002552200000000, 0.0000672400000000 ] - [ -0.0004231000000000, 0.0004451700000000, 0.0002161700000000 ] - [ 0.0015094700000000, -0.0009157900000000, 0.0000497200000000 ] - [ 0.0001411900000000, -0.0000961400000000, -0.0000112600000000 ] - [ 0.0000352700000000, -0.0001541900000000, -0.0005680000000000 ] - [ 0.0001694400000000, 0.0000382900000000, -0.0002918800000000 ] - [ -0.0000777800000000, 0.0000825400000000, -0.0003742800000000 ] - [ -0.0003775600000000, 0.0006976800000000, -0.0002545700000000 ] - [ 0.0032076700000000, 0.0016166400000000, -0.0059752000000000 ] - [ 0.0001656900000000, -0.0001211400000000, -0.0005984000000000 ] - [ -0.0000340400000000, -0.0043637900000000, 0.0002680400000000 ] - [ -0.0005167900000000, 0.0008571300000000, 0.0002515200000000 ] - [ -0.0084321400000000, 0.0095805800000000, -0.0007622400000000 ] - [ -0.0009168300000000, 0.0004334500000000, -0.0004575300000000 ] - [ -0.0001509700000000, -0.0002517300000000, -0.0000612200000000 ] - [ 0.0012223400000000, 0.0011547200000000, -0.0014101700000000 ] - [ -0.0026204400000000, -0.0014983900000000, -0.0028312600000000 ] - [ -0.0006802100000000, -0.0001699400000000, -0.0008224400000000 ] - [ -0.0006021500000000, 0.0006867900000000, 0.0009517900000000 ] - [ 0.0003210800000000, -0.0000048000000000, 0.0002359700000000 ] - [ -0.0002390700000000, -0.0001626200000000, -0.0001873100000000 ] - [ -0.0005178700000000, -0.0006919900000000, -0.0002252300000000 ] - [ -0.0003157400000000, 0.0001353800000000, 0.0000210500000000 ] - [ 0.0001336100000000, -0.0002191600000000, 0.0000244200000000 ] - [ 0.0002198900000000, 0.0001641700000000, -0.0000258000000000 ] - [ -0.0002661500000000, 0.0002252500000000, -0.0000064500000000 ] - [ -0.0000570200000000, -0.0003565400000000, -0.0000032200000000 ] - [ 0.0003343300000000, 0.0001349800000000, -0.0000083400000000 ] - [ -0.0000383500000000, -0.0001656500000000, -0.0003342400000000 ] - [ 0.0001340000000000, 0.0000562300000000, -0.0003894300000000 ] - [ -0.0000723900000000, 0.0000839400000000, -0.0003819600000000 ] - [ 0.0001114100000000, 0.0001111700000000, -0.0003130100000000 ] - [ -0.0001498900000000, 0.0000477700000000, -0.0003275500000000 ] - [ 0.0000237900000000, -0.0001433900000000, -0.0003686900000000 ]- atom: 13 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0000761400000000, 0.0000928100000000, 0.0001032400000000 ] - [ 0.0049694300000000, 0.0089471200000000, 0.0121598200000000 ] - [ 0.0000932200000000, 0.0000889500000000, 0.0008946500000000 ] - [ 0.0052295300000000, 0.0095198300000000, -0.0134039900000000 ] - [ -0.0003781900000000, -0.0006330000000000, 0.0013556800000000 ] - [ 0.0000232400000000, -0.0010463900000000, 0.0008443900000000 ] - [ -0.0059106300000000, -0.0028739700000000, -0.0040853900000000 ] - [ -0.0000036200000000, -0.0001195900000000, 0.0005749100000000 ] - [ 0.0044440800000000, 0.0374673400000000, 0.0175605200000000 ] - [ -0.0000047000000000, 0.0001211500000000, 0.0002424300000000 ] - [ -0.0001166500000000, 0.0009995900000000, 0.0012659600000000 ] - [ -0.0007011000000000, 0.0032372300000000, -0.0033327500000000 ] - [ 0.1474967700000000, -0.2427157700000000, 0.0178233500000000 ] - [ 0.0078860700000000, 0.0085677600000000, 0.0005483200000000 ] - [ -0.0112557100000000, 0.0145033200000000, -0.0003185900000000 ] - [ -0.0011050900000000, -0.0003190000000000, 0.0046303700000000 ] - [ 0.0034773700000000, -0.0004775300000000, 0.0027619100000000 ] - [ 0.0002421900000000, 0.0008073600000000, -0.0002017600000000 ] - [ 0.0000195500000000, 0.0006611200000000, 0.0007464700000000 ] - [ -0.0004005100000000, -0.0004676600000000, 0.0002547700000000 ] - [ 0.0003974600000000, -0.0002997400000000, 0.0003585800000000 ] - [ -0.0010985200000000, -0.0041424700000000, 0.0062943400000000 ] - [ 0.0032217400000000, -0.0005662100000000, 0.0041999400000000 ] - [ -0.0010230900000000, 0.0015577300000000, 0.0001256500000000 ] - [ 0.0001777500000000, 0.0007560300000000, 0.0004903300000000 ] - [ -0.0006178600000000, -0.0000964600000000, -0.0000401400000000 ] - [ 0.0006107300000000, -0.0008937700000000, -0.0001018800000000 ] - [ -0.0000707700000000, -0.0000867100000000, 0.0005084800000000 ] - [ 0.0001498000000000, 0.0000081700000000, 0.0005238400000000 ] - [ -0.0000441700000000, 0.0000432300000000, 0.0004937600000000 ] - [ -0.0000311700000000, -0.0003827100000000, -0.0004452000000000 ] - [ 0.0004265300000000, 0.0003056700000000, -0.0002486900000000 ] - [ -0.0003251300000000, 0.0003693400000000, -0.0003335500000000 ] - [ -0.0000890600000000, 0.0018177000000000, -0.0019685600000000 ] - [ -0.0005847000000000, -0.0010324700000000, -0.0008016100000000 ] - [ -0.0000977900000000, -0.0015857100000000, -0.0008628300000000 ] - [ -0.0008441300000000, -0.0007347900000000, -0.0011427700000000 ] - [ 0.0002444000000000, 0.0001497600000000, -0.0002139200000000 ] - [ -0.0000368100000000, 0.0014146500000000, -0.0018736900000000 ] - [ 0.0025939900000000, -0.0075199000000000, -0.0005497800000000 ] - [ -0.0137804700000000, 0.0288180800000000, 0.0055587600000000 ] - [ -0.0036341800000000, -0.0018741000000000, 0.0015889700000000 ] - [ -0.0196642200000000, 0.0265360500000000, -0.0041725300000000 ] - [ -0.0027685000000000, -0.0013871300000000, -0.0009234400000000 ] - [ 0.0021849200000000, -0.0072846600000000, 0.0003395900000000 ] - [ -0.0000569300000000, -0.0000312900000000, -0.0002260500000000 ] - [ 0.0000427300000000, -0.0000765600000000, -0.0002257900000000 ] - [ -0.0000013700000000, 0.0000997600000000, -0.0002492700000000 ] - [ 0.0000534000000000, -0.0001415300000000, -0.0002283200000000 ] - [ 0.0001407800000000, 0.0000854800000000, -0.0000930100000000 ] - [ -0.0002417900000000, -0.0000677300000000, -0.0004313200000000 ] - [ 0.0020043300000000, -0.0017457600000000, 0.0008304400000000 ] - [ -0.0036575600000000, 0.0022106200000000, 0.0105725000000000 ] - [ -0.0009175700000000, -0.0017704100000000, 0.0008720800000000 ] - [ -0.1136254300000000, 0.1447308600000000, -0.0183116600000000 ] - [ -0.0076790800000000, -0.0097790100000000, -0.0000400700000000 ] - [ 0.0100770500000000, -0.0066255600000000, 0.0008873200000000 ] - [ 0.0012793900000000, 0.0004057300000000, -0.0013577900000000 ] - [ -0.0015954200000000, 0.0025958100000000, 0.0000137900000000 ] - [ -0.0003206900000000, -0.0001441900000000, 0.0002593800000000 ] - [ -0.0078826700000000, 0.0020459700000000, -0.0071513700000000 ] - [ 0.0002909400000000, -0.0014406400000000, -0.0001704100000000 ] - [ 0.0045535600000000, -0.0021143200000000, -0.0074548100000000 ] - [ 0.0000300200000000, 0.0006294200000000, -0.0004961000000000 ] - [ -0.0006289500000000, -0.0001785200000000, -0.0009329500000000 ] - [ 0.0003237300000000, 0.0000199300000000, -0.0002787000000000 ] - [ 0.0000299900000000, 0.0000680900000000, -0.0002823200000000 ] - [ 0.0000360100000000, 0.0000211400000000, -0.0000816600000000 ] - [ 0.0000098600000000, 0.0000616800000000, -0.0001299300000000 ] - [ 0.0020989000000000, 0.0003625100000000, -0.0021142600000000 ] - [ -0.0010403200000000, 0.0003686200000000, 0.0007419100000000 ] - [ 0.0010591800000000, -0.0004884400000000, 0.0010987700000000 ] - [ 0.0015364700000000, 0.0009428100000000, 0.0012996400000000 ] - [ 0.0021224800000000, 0.0008380500000000, 0.0008318800000000 ] - [ 0.0110510000000000, 0.0024953000000000, -0.0015795800000000 ] - [ -0.0001329700000000, -0.0006045100000000, 0.0010599700000000 ] - [ -0.0004400000000000, -0.0010893000000000, 0.0011707300000000 ] - [ 0.0006910500000000, 0.0001215500000000, 0.0019132300000000 ] - [ -0.0001397300000000, -0.0004089500000000, 0.0000205700000000 ] - [ 0.0003277600000000, -0.0000178200000000, 0.0002917300000000 ] - [ -0.0001829000000000, 0.0003273600000000, 0.0001163200000000 ] - [ -0.0000217200000000, 0.0001391900000000, -0.0002467000000000 ] - [ -0.0001219200000000, -0.0001367200000000, -0.0002315000000000 ] - [ 0.0001521000000000, -0.0000099000000000, -0.0002395900000000 ] - [ -0.0001702500000000, -0.0002428900000000, -0.0003178600000000 ] - [ 0.0002241400000000, 0.0000020300000000, -0.0002683100000000 ] - [ -0.0001003000000000, 0.0002208100000000, -0.0003132200000000 ] - [ 0.0000866000000000, 0.0002110600000000, -0.0001205300000000 ] - [ -0.0002986700000000, -0.0001719200000000, -0.0003664100000000 ] - [ 0.0000748600000000, -0.0001572500000000, -0.0000652500000000 ] - [ -0.0000308000000000, -0.0004980200000000, 0.0002063200000000 ] - [ 0.0008189500000000, 0.0000162800000000, 0.0009334200000000 ] - [ -0.0005455100000000, 0.0002012700000000, 0.0010417900000000 ] - [ -0.0003176800000000, -0.0001237100000000, -0.0014208400000000 ] - [ 0.0009689000000000, 0.0001118800000000, -0.0021493200000000 ] - [ 0.0003361400000000, -0.0006228600000000, 0.0002466600000000 ] - [ 0.0001441100000000, -0.0004830200000000, -0.0000309700000000 ] - [ 0.0003010900000000, 0.0003857800000000, -0.0002399500000000 ] - [ -0.0003394400000000, -0.0000551500000000, -0.0000796800000000 ] - [ 0.0002396300000000, 0.0001513100000000, 0.0000366000000000 ] - [ -0.0002162300000000, 0.0001434700000000, 0.0000134700000000 ] - [ 0.0000009300000000, -0.0002698000000000, 0.0000616500000000 ] - [ -0.0002598200000000, -0.0000338600000000, 0.0001083900000000 ] - [ 0.0000965000000000, -0.0002727600000000, 0.0000526800000000 ] - [ 0.0001670700000000, 0.0002176000000000, 0.0001152200000000 ] - [ -0.0014137000000000, 0.0007092300000000, 0.0001851800000000 ] - [ 0.0006878600000000, -0.0049964800000000, 0.0003383900000000 ] - [ 0.0012049000000000, 0.0010689500000000, -0.0002133800000000 ] - [ -0.0000928800000000, -0.0002470700000000, 0.0001789800000000 ] - [ 0.0002132000000000, 0.0000951200000000, 0.0000116800000000 ] - [ -0.0001547200000000, 0.0002602700000000, 0.0004612500000000 ] - [ -0.0008348100000000, 0.0020146100000000, -0.0004195700000000 ] - [ 0.0032517400000000, 0.0000937500000000, -0.0209076800000000 ] - [ 0.0008057300000000, 0.0009336000000000, -0.0011745400000000 ] - [ 0.0013288700000000, -0.0011703500000000, -0.0000551200000000 ] - [ -0.0004924500000000, 0.0006084400000000, -0.0000246700000000 ] - [ -0.0228424900000000, 0.0005861400000000, 0.0028299400000000 ] - [ 0.0007989500000000, 0.0003848900000000, -0.0004407100000000 ] - [ -0.0004259200000000, 0.0007506400000000, 0.0001622500000000 ] - [ -0.0007611300000000, -0.0013676500000000, -0.0006612600000000 ] - [ -0.0006764400000000, -0.0012282000000000, -0.0018215400000000 ] - [ -0.0002843100000000, -0.0003584900000000, -0.0009324000000000 ] - [ -0.0002218100000000, 0.0009070900000000, 0.0012872600000000 ] - [ 0.0002537000000000, -0.0000375800000000, -0.0008671500000000 ] - [ 0.0000672300000000, 0.0000339000000000, -0.0005248500000000 ] - [ -0.0000876300000000, 0.0002481800000000, -0.0009432700000000 ] - [ -0.0004425200000000, 0.0002798100000000, -0.0000026800000000 ] - [ -0.0000128500000000, -0.0005773800000000, 0.0000245900000000 ] - [ 0.0003708300000000, 0.0002926500000000, 0.0000439800000000 ] - [ -0.0002660100000000, 0.0002153100000000, 0.0000480400000000 ] - [ -0.0000634800000000, -0.0003290900000000, 0.0000519200000000 ] - [ 0.0003314500000000, 0.0001328900000000, 0.0000422000000000 ] - [ -0.0000587000000000, -0.0001802100000000, -0.0001249700000000 ] - [ 0.0002278100000000, 0.0000667300000000, -0.0000878100000000 ] - [ -0.0001654000000000, 0.0001453000000000, -0.0001181800000000 ] - [ 0.0001362900000000, 0.0001368300000000, -0.0001571800000000 ] - [ -0.0002058200000000, 0.0000389200000000, -0.0001022100000000 ] - [ 0.0000424000000000, -0.0001900000000000, -0.0001854400000000 ]- atom: 13 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0000861400000000, -0.0000862800000000, -0.0003375000000000 ] - [ -0.0051731700000000, -0.0087787500000000, -0.0124343100000000 ] - [ -0.0001069100000000, -0.0000803700000000, -0.0007234800000000 ] - [ -0.0054445200000000, -0.0093119900000000, 0.0136100000000000 ] - [ 0.0003848600000000, 0.0006206600000000, -0.0015487300000000 ] - [ -0.0000373100000000, 0.0010390500000000, -0.0010266600000000 ] - [ 0.0058759800000000, 0.0028652000000000, 0.0042509800000000 ] - [ -0.0000021900000000, 0.0001152900000000, -0.0003600100000000 ] - [ -0.0043210200000000, -0.0370092900000000, -0.0175901600000000 ] - [ 0.0000071400000000, -0.0001254100000000, -0.0004978300000000 ] - [ 0.0001322900000000, -0.0010072400000000, -0.0010824700000000 ] - [ 0.0007154600000000, -0.0032259500000000, 0.0034773900000000 ] - [ -0.1414891800000000, 0.2311858000000000, -0.0160663200000000 ] - [ -0.0081043000000000, -0.0084284000000000, -0.0003500300000000 ] - [ 0.0114588200000000, -0.0148809700000000, 0.0005110300000000 ] - [ 0.0009342500000000, 0.0000969800000000, -0.0044903200000000 ] - [ -0.0030792600000000, 0.0004325700000000, -0.0025163000000000 ] - [ -0.0003669100000000, -0.0005583600000000, 0.0003680700000000 ] - [ 0.0001018200000000, -0.0004064000000000, -0.0005680400000000 ] - [ 0.0001218800000000, 0.0004423500000000, -0.0000795400000000 ] - [ -0.0002232700000000, 0.0000619400000000, -0.0001862600000000 ] - [ 0.0009406100000000, 0.0038237700000000, -0.0060228900000000 ] - [ -0.0029413800000000, 0.0005712400000000, -0.0040110600000000 ] - [ 0.0009297800000000, -0.0012870800000000, 0.0000814500000000 ] - [ -0.0000555900000000, -0.0004923700000000, -0.0003136900000000 ] - [ 0.0003414600000000, 0.0000645100000000, 0.0002105800000000 ] - [ -0.0004370800000000, 0.0006596600000000, 0.0002697300000000 ] - [ -0.0000919200000000, -0.0001436200000000, -0.0003361800000000 ] - [ 0.0001344800000000, -0.0000380200000000, -0.0003520600000000 ] - [ -0.0000729000000000, 0.0002083500000000, -0.0003208400000000 ] - [ -0.0002890100000000, 0.0002783600000000, 0.0003775000000000 ] - [ -0.0001778700000000, -0.0005281400000000, 0.0001854500000000 ] - [ 0.0003852700000000, -0.0000419700000000, 0.0002748800000000 ] - [ 0.0000704000000000, -0.0015273700000000, 0.0018857000000000 ] - [ 0.0003142000000000, 0.0008030500000000, 0.0006788700000000 ] - [ 0.0004105800000000, 0.0015076700000000, 0.0008185600000000 ] - [ 0.0007316600000000, 0.0003962900000000, 0.0010234400000000 ] - [ 0.0000721000000000, -0.0000444300000000, 0.0001377100000000 ] - [ -0.0002051200000000, -0.0011766300000000, 0.0017867200000000 ] - [ -0.0023740800000000, 0.0077817900000000, 0.0004654300000000 ] - [ 0.0137391700000000, -0.0282990200000000, -0.0052344500000000 ] - [ 0.0037666000000000, 0.0015488100000000, -0.0016953000000000 ] - [ 0.0197106100000000, -0.0262409900000000, 0.0038047400000000 ] - [ 0.0029493200000000, 0.0012115100000000, 0.0010441800000000 ] - [ -0.0021167900000000, 0.0075027000000000, -0.0002270800000000 ] - [ 0.0000421000000000, 0.0002430600000000, 0.0003763900000000 ] - [ -0.0002193000000000, -0.0000412100000000, 0.0003789100000000 ] - [ 0.0001884300000000, -0.0001938400000000, 0.0003950800000000 ] - [ 0.0000086700000000, -0.0004281900000000, 0.0007042800000000 ] - [ 0.0003311500000000, 0.0002432200000000, 0.0005910200000000 ] - [ -0.0002706600000000, 0.0003021100000000, 0.0009160900000000 ] - [ -0.0014207800000000, 0.0019955000000000, -0.0003287500000000 ] - [ 0.0031348400000000, -0.0018039100000000, -0.0100367200000000 ] - [ 0.0008348800000000, 0.0011273500000000, -0.0003852800000000 ] - [ 0.1073120200000000, -0.1345303400000000, 0.0166225600000000 ] - [ 0.0078400800000000, 0.0094672900000000, -0.0000522600000000 ] - [ -0.0100676100000000, 0.0069427000000000, -0.0009762300000000 ] - [ -0.0013491900000000, -0.0000836000000000, 0.0012891500000000 ] - [ 0.0013627000000000, -0.0028209100000000, -0.0000607400000000 ] - [ 0.0006172400000000, 0.0000565800000000, -0.0003081400000000 ] - [ 0.0077423800000000, -0.0022464200000000, 0.0070597300000000 ] - [ -0.0000241500000000, 0.0014928600000000, 0.0000620600000000 ] - [ -0.0047386300000000, 0.0023509600000000, 0.0072465200000000 ] - [ 0.0001975900000000, -0.0003822600000000, 0.0003854900000000 ] - [ 0.0003083300000000, 0.0002576800000000, 0.0008270600000000 ] - [ -0.0002281000000000, -0.0003357300000000, 0.0001773100000000 ] - [ -0.0001825200000000, -0.0001610700000000, 0.0004338000000000 ] - [ 0.0001190200000000, -0.0001013100000000, 0.0002300700000000 ] - [ -0.0000161600000000, 0.0001169500000000, 0.0002846800000000 ] - [ -0.0021043200000000, -0.0001926200000000, 0.0022875800000000 ] - [ 0.0008419400000000, -0.0004453000000000, -0.0005683800000000 ] - [ -0.0009001200000000, 0.0004017800000000, -0.0009343000000000 ] - [ -0.0015388700000000, -0.0015246900000000, -0.0008400000000000 ] - [ -0.0016209600000000, -0.0005963300000000, -0.0003644000000000 ] - [ -0.0114051900000000, -0.0021401700000000, 0.0020070700000000 ] - [ 0.0006114500000000, 0.0008257000000000, -0.0004916400000000 ] - [ -0.0000023600000000, 0.0013922100000000, -0.0006838400000000 ] - [ -0.0007032600000000, -0.0007018300000000, -0.0013793400000000 ] - [ -0.0001593400000000, 0.0003044200000000, -0.0000997700000000 ] - [ -0.0000885700000000, -0.0001945700000000, -0.0003623900000000 ] - [ 0.0002352700000000, -0.0000143800000000, -0.0001802100000000 ] - [ -0.0000327000000000, 0.0001623000000000, 0.0001652000000000 ] - [ -0.0001161100000000, -0.0000547200000000, 0.0001551700000000 ] - [ 0.0001392400000000, -0.0000935600000000, 0.0001598100000000 ] - [ 0.0000699500000000, -0.0000521800000000, 0.0002160000000000 ] - [ 0.0000782800000000, 0.0000567600000000, 0.0001710800000000 ] - [ -0.0001061200000000, 0.0000155100000000, 0.0002123000000000 ] - [ 0.0001173900000000, 0.0000033200000000, 0.0000263300000000 ] - [ 0.0000065100000000, 0.0002396700000000, 0.0002686900000000 ] - [ 0.0000091500000000, -0.0001218600000000, -0.0000253600000000 ] - [ -0.0000971500000000, 0.0004471700000000, -0.0000531400000000 ] - [ -0.0007170900000000, -0.0000925600000000, -0.0007850800000000 ] - [ 0.0005680200000000, -0.0000734800000000, -0.0008880500000000 ] - [ 0.0002667300000000, 0.0002515800000000, 0.0015431000000000 ] - [ -0.0010605300000000, -0.0002121700000000, 0.0023073300000000 ] - [ -0.0002232500000000, 0.0005995200000000, -0.0001153300000000 ] - [ -0.0000706100000000, -0.0001421200000000, 0.0005105000000000 ] - [ 0.0002041800000000, -0.0000213800000000, 0.0007298700000000 ] - [ -0.0002160000000000, 0.0003083700000000, 0.0005602000000000 ] - [ 0.0002359900000000, 0.0001681900000000, 0.0004221400000000 ] - [ -0.0002940800000000, 0.0000947500000000, 0.0004443500000000 ] - [ 0.0000448000000000, -0.0003015900000000, 0.0004047000000000 ] - [ -0.0003887100000000, 0.0002950500000000, -0.0001026400000000 ] - [ 0.0000001900000000, -0.0004233900000000, -0.0000493700000000 ] - [ 0.0003862100000000, 0.0002130300000000, -0.0001112200000000 ] - [ 0.0008421100000000, -0.0002672600000000, -0.0001888900000000 ] - [ -0.0007983400000000, 0.0042592500000000, -0.0002984400000000 ] - [ -0.0005327700000000, -0.0007922600000000, 0.0002152800000000 ] - [ 0.0000308600000000, -0.0000591900000000, -0.0008049100000000 ] - [ 0.0000744200000000, 0.0000081100000000, -0.0006585200000000 ] - [ -0.0000815100000000, -0.0000559100000000, -0.0010927600000000 ] - [ 0.0010715500000000, -0.0018022900000000, -0.0002259600000000 ] - [ -0.0035095000000000, -0.0000228200000000, 0.0200770300000000 ] - [ -0.0007336000000000, -0.0012331200000000, 0.0005386700000000 ] - [ -0.0020142600000000, 0.0014068300000000, 0.0000584900000000 ] - [ 0.0006254900000000, -0.0012977900000000, 0.0000347500000000 ] - [ 0.0230906200000000, -0.0001626100000000, -0.0027693000000000 ] - [ -0.0013197800000000, 0.0000478500000000, 0.0004397500000000 ] - [ 0.0003211100000000, -0.0014402800000000, -0.0001487500000000 ] - [ 0.0013976600000000, 0.0016313700000000, 0.0006658300000000 ] - [ 0.0005913200000000, 0.0009212100000000, 0.0011915400000000 ] - [ 0.0005898600000000, 0.0004486100000000, 0.0003139200000000 ] - [ -0.0000133500000000, -0.0006805400000000, -0.0018791100000000 ] - [ -0.0000263000000000, 0.0002336600000000, 0.0002140300000000 ] - [ -0.0003647000000000, 0.0000719300000000, -0.0001095000000000 ] - [ 0.0001485200000000, -0.0005420900000000, 0.0002964000000000 ] - [ -0.0002223400000000, -0.0000152500000000, 0.0000100400000000 ] - [ 0.0001177100000000, -0.0001242600000000, -0.0000171400000000 ] - [ 0.0001795300000000, 0.0001481500000000, -0.0000347000000000 ] - [ -0.0002921900000000, 0.0002355400000000, -0.0000399900000000 ] - [ -0.0000488000000000, -0.0003744900000000, -0.0000423300000000 ] - [ 0.0003364100000000, 0.0001238900000000, -0.0000341800000000 ] - [ -0.0000101300000000, -0.0001240400000000, -0.0005036100000000 ] - [ 0.0000673500000000, 0.0000272400000000, -0.0005445700000000 ] - [ -0.0000651800000000, 0.0000679300000000, -0.0005061400000000 ] - [ 0.0000962900000000, 0.0000780200000000, -0.0004712500000000 ] - [ -0.0000990000000000, 0.0000558600000000, -0.0005211100000000 ] - [ 0.0000258700000000, -0.0001176600000000, -0.0004445000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001293000000000, -0.0001605400000000, 0.0039197800000000 ] - [ -0.0042740600000000, 0.0279597500000000, 0.0171429800000000 ] - [ 0.0001135100000000, 0.0003328500000000, 0.0043849600000000 ] - [ 0.0036407800000000, -0.0313844500000000, 0.0178207900000000 ] - [ -0.0000942000000000, -0.0012018200000000, 0.0035407700000000 ] - [ 0.0012429700000000, -0.0004373900000000, 0.0020845000000000 ] - [ -0.0001554800000000, -0.0020337800000000, -0.0093618500000000 ] - [ 0.0000469100000000, 0.0000214900000000, 0.0042885500000000 ] - [ -0.0050350700000000, 0.0029690000000000, -0.0134976000000000 ] - [ -0.0000136100000000, -0.0000197400000000, 0.0036522200000000 ] - [ -0.0006141700000000, 0.0013359500000000, 0.0038214700000000 ] - [ 0.0009823400000000, -0.0040069900000000, 0.0043574600000000 ] - [ 0.0026309000000000, 0.0224208400000000, -0.3280314500000000 ] - [ -0.0001725800000000, 0.0005548700000000, -0.0214965700000000 ] - [ 0.0005441900000000, 0.0000967700000000, -0.0215045500000000 ] - [ -0.0062068400000000, -0.0003471900000000, 0.0009780200000000 ] - [ 0.0092634600000000, 0.0005000300000000, 0.0065248000000000 ] - [ -0.0003991500000000, 0.0003483300000000, -0.0007618600000000 ] - [ 0.0002269200000000, 0.0006883100000000, 0.0033359500000000 ] - [ -0.0000071300000000, 0.0001288300000000, 0.0036958400000000 ] - [ -0.0000421900000000, -0.0003290100000000, 0.0033695000000000 ] - [ -0.0046573300000000, 0.0064455600000000, 0.0009583300000000 ] - [ 0.0036590700000000, -0.0010397700000000, 0.0065523900000000 ] - [ 0.0002425500000000, -0.0003779400000000, -0.0007771700000000 ] - [ 0.0003114300000000, 0.0010321900000000, 0.0033373000000000 ] - [ -0.0001974300000000, -0.0002955200000000, 0.0033716100000000 ] - [ 0.0002543700000000, -0.0004259300000000, 0.0036925800000000 ] - [ -0.0005022500000000, -0.0004568600000000, 0.0034529500000000 ] - [ 0.0006579600000000, -0.0002220200000000, 0.0035118700000000 ] - [ -0.0001482900000000, 0.0006467600000000, 0.0035688900000000 ] - [ -0.0001498300000000, -0.0006178800000000, -0.0017280300000000 ] - [ 0.0002678000000000, 0.0001648700000000, -0.0014895600000000 ] - [ -0.0000931400000000, 0.0004506800000000, -0.0014693000000000 ] - [ 0.0074102500000000, -0.0013829500000000, -0.0053980500000000 ] - [ -0.0037005500000000, -0.0007180500000000, -0.0033949800000000 ] - [ -0.0001533000000000, -0.0010587200000000, 0.0001680900000000 ] - [ -0.0025593200000000, -0.0011902500000000, -0.0030965800000000 ] - [ 0.0001540400000000, 0.0005223600000000, -0.0005272100000000 ] - [ 0.0011759000000000, 0.0017376100000000, -0.0023807200000000 ] - [ 0.0065089000000000, -0.0116746400000000, 0.0104991600000000 ] - [ 0.0837730500000000, 0.0465010400000000, 0.1222933200000000 ] - [ -0.0068392600000000, -0.0072312100000000, 0.0082096500000000 ] - [ -0.0964446700000000, -0.0517937600000000, 0.1394703600000000 ] - [ 0.0080446500000000, 0.0073449600000000, 0.0093583100000000 ] - [ -0.0080111000000000, 0.0125220800000000, 0.0118359400000000 ] - [ -0.0002370100000000, -0.0007267300000000, -0.0019632300000000 ] - [ 0.0007060800000000, 0.0001165200000000, -0.0019852500000000 ] - [ -0.0005102200000000, 0.0006075500000000, -0.0020753400000000 ] - [ 0.0003230000000000, -0.0002892400000000, -0.0017162900000000 ] - [ 0.0001918500000000, 0.0002374100000000, -0.0009759300000000 ] - [ -0.0003155100000000, -0.0004339800000000, -0.0020631500000000 ] - [ -0.0000607700000000, 0.0008140100000000, 0.0010911000000000 ] - [ -0.0008669500000000, 0.0053022500000000, -0.0026210100000000 ] - [ -0.0000170800000000, -0.0003428500000000, 0.0013705600000000 ] - [ 0.0115877000000000, -0.0100808600000000, 0.0335164600000000 ] - [ 0.0003685500000000, 0.0004393600000000, 0.0044771000000000 ] - [ -0.0005290400000000, 0.0007780300000000, 0.0044248500000000 ] - [ 0.0006919100000000, -0.0003926100000000, 0.0009250400000000 ] - [ -0.0025508700000000, 0.0003374600000000, 0.0000329800000000 ] - [ 0.0012576000000000, 0.0002388100000000, 0.0005233300000000 ] - [ -0.0034973400000000, -0.0045349900000000, -0.0005289900000000 ] - [ 0.0000521400000000, -0.0007272600000000, 0.0023931200000000 ] - [ -0.0007122900000000, -0.0019011000000000, 0.0056369200000000 ] - [ 0.0002478200000000, 0.0009450100000000, -0.0019025900000000 ] - [ -0.0015101000000000, -0.0006262900000000, -0.0025302700000000 ] - [ 0.0004768500000000, -0.0003475800000000, -0.0020519600000000 ] - [ 0.0004722200000000, 0.0005282300000000, -0.0019579600000000 ] - [ -0.0008570300000000, 0.0001526200000000, -0.0020196500000000 ] - [ 0.0002531200000000, -0.0006971700000000, -0.0019086000000000 ] - [ 0.0019968000000000, 0.0011863600000000, 0.0029555800000000 ] - [ -0.0033643100000000, -0.0002300900000000, 0.0019776600000000 ] - [ 0.0004676000000000, 0.0002404200000000, 0.0019525300000000 ] - [ -0.0007997200000000, 0.0001625200000000, 0.0038979600000000 ] - [ 0.0002772500000000, -0.0002936000000000, 0.0036504700000000 ] - [ -0.0002484300000000, -0.0006980000000000, 0.0052547500000000 ] - [ 0.0034920400000000, 0.0005361500000000, -0.0033931900000000 ] - [ -0.0003517600000000, 0.0011145000000000, 0.0002302400000000 ] - [ -0.0032401500000000, 0.0018006300000000, -0.0052711100000000 ] - [ -0.0001883600000000, -0.0003667700000000, -0.0014976400000000 ] - [ 0.0001884500000000, 0.0000621500000000, -0.0023845500000000 ] - [ 0.0000632500000000, 0.0003055700000000, -0.0019980000000000 ] - [ 0.0003275000000000, 0.0003836300000000, -0.0015770200000000 ] - [ -0.0005044100000000, 0.0001076000000000, -0.0015582000000000 ] - [ 0.0001735800000000, -0.0004780400000000, -0.0016072400000000 ] - [ -0.0011777600000000, -0.0005090100000000, -0.0025483900000000 ] - [ 0.0010839900000000, -0.0007834800000000, -0.0026019500000000 ] - [ 0.0001304100000000, 0.0013062700000000, -0.0025067300000000 ] - [ -0.0000764700000000, 0.0012627200000000, -0.0024920600000000 ] - [ -0.0010494400000000, -0.0007254000000000, -0.0023986700000000 ] - [ 0.0011372900000000, -0.0005017500000000, -0.0025485200000000 ] - [ 0.0003529300000000, 0.0002493100000000, -0.0013567400000000 ] - [ -0.0013454300000000, 0.0005053100000000, -0.0024723700000000 ] - [ 0.0006120100000000, -0.0004931500000000, -0.0021782800000000 ] - [ 0.0005072700000000, -0.0016200000000000, -0.0006144700000000 ] - [ 0.0014869300000000, -0.0002069100000000, -0.0028072800000000 ] - [ 0.0003061200000000, -0.0004577200000000, -0.0000804900000000 ] - [ 0.0001705000000000, -0.0002065300000000, -0.0011762900000000 ] - [ 0.0001872100000000, 0.0003263400000000, -0.0014116200000000 ] - [ -0.0002976100000000, -0.0002682800000000, -0.0013057000000000 ] - [ 0.0003781400000000, -0.0001013100000000, -0.0014000300000000 ] - [ -0.0000936700000000, 0.0003748200000000, -0.0014377700000000 ] - [ -0.0002825700000000, -0.0002707700000000, -0.0014040600000000 ] - [ -0.0002582200000000, 0.0000229300000000, 0.0004373100000000 ] - [ 0.0000211000000000, -0.0004140600000000, 0.0002978500000000 ] - [ 0.0001318100000000, 0.0001932400000000, 0.0003643800000000 ] - [ -0.0003958300000000, 0.0004628700000000, 0.0001707500000000 ] - [ -0.0015103000000000, -0.0006810800000000, 0.0042323600000000 ] - [ 0.0011265100000000, 0.0014097000000000, -0.0001680300000000 ] - [ -0.0002014300000000, -0.0003748900000000, 0.0012833400000000 ] - [ 0.0002961400000000, 0.0002100300000000, 0.0003624100000000 ] - [ -0.0003538600000000, 0.0006476800000000, 0.0019854600000000 ] - [ -0.0002789300000000, -0.0000229800000000, -0.0022017600000000 ] - [ 0.0025848000000000, -0.0094837300000000, 0.0021159300000000 ] - [ -0.0002357100000000, -0.0004184000000000, -0.0024691900000000 ] - [ -0.0004764900000000, 0.0002593900000000, -0.0015997800000000 ] - [ 0.0000167700000000, -0.0004427600000000, -0.0010693800000000 ] - [ 0.0028935300000000, 0.0017221400000000, -0.0046149900000000 ] - [ -0.0025683800000000, 0.0001324100000000, 0.0002177500000000 ] - [ 0.0002407400000000, -0.0005940800000000, -0.0003288600000000 ] - [ 0.0028315600000000, 0.0008164400000000, 0.0012099400000000 ] - [ 0.0012720400000000, 0.0003811600000000, -0.0026885900000000 ] - [ -0.0005273500000000, -0.0000941700000000, -0.0021681500000000 ] - [ -0.0004336900000000, 0.0002682600000000, -0.0023254700000000 ] - [ 0.0001617100000000, 0.0003305200000000, 0.0018712500000000 ] - [ -0.0001741700000000, -0.0001562800000000, 0.0008155900000000 ] - [ -0.0000233900000000, -0.0015316100000000, 0.0019488600000000 ] - [ -0.0001697200000000, -0.0000663900000000, 0.0003692000000000 ] - [ 0.0000317300000000, -0.0002742500000000, 0.0004536300000000 ] - [ 0.0001958500000000, 0.0002600500000000, 0.0003926600000000 ] - [ -0.0002877300000000, 0.0002496200000000, 0.0003695000000000 ] - [ -0.0000700200000000, -0.0003659600000000, 0.0003650000000000 ] - [ 0.0003579700000000, 0.0001211200000000, 0.0003686000000000 ] - [ -0.0001949600000000, -0.0003707400000000, 0.0009151700000000 ] - [ 0.0004605700000000, 0.0000406100000000, 0.0009912600000000 ] - [ -0.0002812500000000, 0.0003424300000000, 0.0009271800000000 ] - [ 0.0002737400000000, 0.0003565600000000, 0.0009394000000000 ] - [ -0.0004691600000000, 0.0000524000000000, 0.0009994800000000 ] - [ 0.0001785300000000, -0.0004169600000000, 0.0009650200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001184100000000, 0.0001643900000000, -0.0041470300000000 ] - [ 0.0041808000000000, -0.0281502100000000, -0.0174939600000000 ] - [ -0.0001278900000000, -0.0003291800000000, -0.0042131400000000 ] - [ -0.0037387100000000, 0.0311270300000000, -0.0175326300000000 ] - [ 0.0000956900000000, 0.0012064000000000, -0.0037253400000000 ] - [ -0.0012333300000000, 0.0004339100000000, -0.0022846900000000 ] - [ 0.0001754500000000, 0.0020463400000000, 0.0095934000000000 ] - [ -0.0000524100000000, -0.0000260200000000, -0.0040699200000000 ] - [ 0.0049797800000000, -0.0030791700000000, 0.0130238900000000 ] - [ 0.0000158400000000, 0.0000154700000000, -0.0039017400000000 ] - [ 0.0006094400000000, -0.0013282300000000, -0.0036442100000000 ] - [ -0.0009873600000000, 0.0040382600000000, -0.0041961200000000 ] - [ 0.0073318900000000, -0.0139437700000000, 0.3273833700000000 ] - [ -0.0000984500000000, -0.0004476100000000, 0.0216555300000000 ] - [ -0.0003528200000000, -0.0003675100000000, 0.0216486500000000 ] - [ 0.0061105300000000, 0.0001193600000000, -0.0007792000000000 ] - [ -0.0089600600000000, -0.0005407600000000, -0.0063216700000000 ] - [ 0.0002753100000000, -0.0000916700000000, 0.0009609300000000 ] - [ -0.0001003900000000, -0.0004275900000000, -0.0031533100000000 ] - [ -0.0002694200000000, -0.0001499800000000, -0.0035108200000000 ] - [ 0.0002093400000000, 0.0000894100000000, -0.0031915300000000 ] - [ 0.0044638000000000, -0.0066439200000000, -0.0008009800000000 ] - [ -0.0033299100000000, 0.0010198300000000, -0.0062963500000000 ] - [ -0.0003593800000000, 0.0006274700000000, 0.0009435000000000 ] - [ -0.0001880200000000, -0.0007715900000000, -0.0031511000000000 ] - [ -0.0000861400000000, 0.0002676700000000, -0.0031882700000000 ] - [ -0.0000783000000000, 0.0001868100000000, -0.0035131500000000 ] - [ 0.0003406900000000, 0.0002210600000000, -0.0032747900000000 ] - [ -0.0003685600000000, 0.0001950500000000, -0.0033346700000000 ] - [ 0.0000254700000000, -0.0003919800000000, -0.0033900000000000 ] - [ -0.0001709000000000, 0.0005161900000000, 0.0016570300000000 ] - [ -0.0000179500000000, -0.0003924500000000, 0.0014208000000000 ] - [ 0.0001523300000000, -0.0001231000000000, 0.0014036800000000 ] - [ -0.0075243600000000, 0.0017060300000000, 0.0053662800000000 ] - [ 0.0034502900000000, 0.0005100200000000, 0.0032826600000000 ] - [ 0.0004484200000000, 0.0009815000000000, -0.0002388900000000 ] - [ 0.0024702700000000, 0.0008568500000000, 0.0029883700000000 ] - [ 0.0001736900000000, -0.0004295800000000, 0.0004305900000000 ] - [ -0.0014325500000000, -0.0015002600000000, 0.0022826800000000 ] - [ -0.0063547500000000, 0.0119563400000000, -0.0106541600000000 ] - [ -0.0888422000000000, -0.0502324500000000, -0.1277527800000000 ] - [ 0.0069763800000000, 0.0069303200000000, -0.0083461100000000 ] - [ 0.0912315200000000, 0.0478635300000000, -0.1333421300000000 ] - [ -0.0078533500000000, -0.0075104200000000, -0.0091844800000000 ] - [ 0.0080012000000000, -0.0122459800000000, -0.0116280700000000 ] - [ 0.0002285400000000, 0.0009394000000000, 0.0021141900000000 ] - [ -0.0008865700000000, -0.0002286400000000, 0.0021394300000000 ] - [ 0.0006942400000000, -0.0007075200000000, 0.0022227500000000 ] - [ -0.0002653300000000, -0.0002818100000000, 0.0021963000000000 ] - [ 0.0002810700000000, 0.0000914500000000, 0.0014669100000000 ] - [ -0.0001974900000000, 0.0006746000000000, 0.0025531900000000 ] - [ 0.0006422900000000, -0.0005628400000000, -0.0006273500000000 ] - [ 0.0003917200000000, -0.0049777100000000, 0.0030514700000000 ] - [ -0.0000488300000000, -0.0002862000000000, -0.0008971900000000 ] - [ -0.0117459800000000, 0.0096248500000000, -0.0333343700000000 ] - [ -0.0001212000000000, -0.0006661500000000, -0.0045462300000000 ] - [ 0.0005414100000000, -0.0004145500000000, -0.0044953100000000 ] - [ -0.0007715500000000, 0.0006968000000000, -0.0009626500000000 ] - [ 0.0023025600000000, -0.0005580400000000, -0.0000744200000000 ] - [ -0.0009426800000000, -0.0003200700000000, -0.0005658900000000 ] - [ 0.0033704100000000, 0.0042617500000000, 0.0005001700000000 ] - [ 0.0002238700000000, 0.0007785900000000, -0.0024693100000000 ] - [ 0.0005046500000000, 0.0021066100000000, -0.0056748900000000 ] - [ -0.0000120100000000, -0.0007071100000000, 0.0017993000000000 ] - [ 0.0011783100000000, 0.0007107200000000, 0.0024198200000000 ] - [ -0.0003916500000000, 0.0000307200000000, 0.0019510500000000 ] - [ -0.0006302000000000, -0.0006079200000000, 0.0020985500000000 ] - [ 0.0010002300000000, -0.0002440300000000, 0.0021548700000000 ] - [ -0.0002444200000000, 0.0008727700000000, 0.0020529000000000 ] - [ -0.0019670700000000, -0.0010265100000000, -0.0028629200000000 ] - [ 0.0032166500000000, 0.0001398600000000, -0.0018375200000000 ] - [ -0.0003239500000000, -0.0003197300000000, -0.0018220600000000 ] - [ 0.0007380700000000, -0.0007354400000000, -0.0034181800000000 ] - [ 0.0002368900000000, 0.0005297400000000, -0.0031649200000000 ] - [ -0.0002785100000000, 0.0010001100000000, -0.0047505500000000 ] - [ -0.0029959200000000, -0.0002828900000000, 0.0039312300000000 ] - [ -0.0001068000000000, -0.0008040200000000, 0.0002799200000000 ] - [ 0.0032013400000000, -0.0023258700000000, 0.0057583300000000 ] - [ -0.0001118200000000, 0.0002631500000000, 0.0014135700000000 ] - [ 0.0000480000000000, -0.0002739700000000, 0.0022959100000000 ] - [ -0.0000055900000000, 0.0000062700000000, 0.0019194800000000 ] - [ -0.0003822000000000, -0.0000807300000000, 0.0014898500000000 ] - [ 0.0002654600000000, -0.0003008500000000, 0.0014765600000000 ] - [ 0.0001189900000000, 0.0003743100000000, 0.0015213400000000 ] - [ 0.0010778900000000, 0.0002111500000000, 0.0024410500000000 ] - [ -0.0007788000000000, 0.0008440200000000, 0.0024991800000000 ] - [ -0.0003389200000000, -0.0010689400000000, 0.0024013100000000 ] - [ 0.0002814200000000, -0.0010463300000000, 0.0023902500000000 ] - [ 0.0007562500000000, 0.0007943900000000, 0.0022942500000000 ] - [ -0.0010524200000000, 0.0002200400000000, 0.0024509200000000 ] - [ -0.0004762200000000, -0.0002906400000000, 0.0014985500000000 ] - [ 0.0014452000000000, -0.0005888800000000, 0.0026165100000000 ] - [ -0.0005876300000000, 0.0006183300000000, 0.0023265000000000 ] - [ -0.0005302400000000, 0.0017432600000000, 0.0007747000000000 ] - [ -0.0015689900000000, 0.0001143600000000, 0.0029508200000000 ] - [ -0.0001842200000000, 0.0004146500000000, 0.0002309100000000 ] - [ -0.0000980300000000, -0.0004203000000000, 0.0016519900000000 ] - [ 0.0003233800000000, 0.0000394100000000, 0.0018938300000000 ] - [ -0.0002611200000000, 0.0005208700000000, 0.0017782800000000 ] - [ 0.0000810700000000, 0.0004273300000000, 0.0018681600000000 ] - [ -0.0004138600000000, -0.0001532600000000, 0.0019052100000000 ] - [ 0.0003421200000000, -0.0002894100000000, 0.0018803400000000 ] - [ -0.0003948100000000, 0.0002426300000000, -0.0004338500000000 ] - [ 0.0000754400000000, -0.0002854600000000, -0.0002950800000000 ] - [ 0.0004262600000000, 0.0002395800000000, -0.0003610000000000 ] - [ -0.0001654100000000, -0.0000191600000000, -0.0001651100000000 ] - [ 0.0014180300000000, -0.0000180800000000, -0.0042680600000000 ] - [ -0.0004640500000000, -0.0011488700000000, 0.0001744100000000 ] - [ 0.0001384900000000, 0.0000675600000000, -0.0019118300000000 ] - [ -0.0000038900000000, -0.0001097700000000, -0.0009966500000000 ] - [ 0.0001187100000000, -0.0004429000000000, -0.0026239800000000 ] - [ 0.0005124900000000, 0.0002311800000000, 0.0015882800000000 ] - [ -0.0029321700000000, 0.0096844200000000, -0.0026864600000000 ] - [ 0.0003035400000000, 0.0001117600000000, 0.0018551900000000 ] - [ -0.0002129700000000, 0.0000107600000000, 0.0015975000000000 ] - [ 0.0000907400000000, -0.0002779700000000, 0.0010733300000000 ] - [ -0.0021802500000000, -0.0012463100000000, 0.0045896600000000 ] - [ 0.0020037100000000, 0.0002989100000000, -0.0002149900000000 ] - [ -0.0003351100000000, -0.0001032100000000, 0.0003305300000000 ] - [ -0.0021523900000000, -0.0005490800000000, -0.0011920700000000 ] - [ -0.0013373000000000, -0.0006917500000000, 0.0020499100000000 ] - [ 0.0008300500000000, 0.0001900200000000, 0.0015289600000000 ] - [ 0.0001954900000000, -0.0000538600000000, 0.0016831300000000 ] - [ 0.0000634600000000, -0.0001269200000000, -0.0024976400000000 ] - [ -0.0001200900000000, 0.0002558500000000, -0.0014469700000000 ] - [ 0.0000850200000000, 0.0012216600000000, -0.0025701100000000 ] - [ -0.0004955000000000, 0.0003300000000000, -0.0003634600000000 ] - [ 0.0000721000000000, -0.0004292700000000, -0.0004464500000000 ] - [ 0.0003573300000000, 0.0001824300000000, -0.0003841100000000 ] - [ -0.0002734900000000, 0.0002028100000000, -0.0003615500000000 ] - [ -0.0000417800000000, -0.0003409300000000, -0.0003555600000000 ] - [ 0.0003126400000000, 0.0001375900000000, -0.0003607200000000 ] - [ 0.0001238700000000, 0.0000650200000000, -0.0015392400000000 ] - [ -0.0001622100000000, 0.0000521600000000, -0.0016177100000000 ] - [ 0.0000496100000000, -0.0001264900000000, -0.0015465800000000 ] - [ -0.0000413300000000, -0.0001387200000000, -0.0015612600000000 ] - [ 0.0001624700000000, 0.0000410200000000, -0.0016173700000000 ] - [ -0.0001078700000000, 0.0001083900000000, -0.0015892800000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002970100000000, -0.0002308700000000, -0.0002114700000000 ] - [ -0.0016234200000000, -0.0004638300000000, 0.0005566500000000 ] - [ -0.0081906600000000, -0.0022738800000000, -0.0066965700000000 ] - [ -0.0000855700000000, -0.0000043100000000, 0.0000586600000000 ] - [ 0.0161582300000000, 0.0133221400000000, 0.0114206100000000 ] - [ 0.0000373400000000, -0.0000040200000000, -0.0001329600000000 ] - [ 0.0014551600000000, -0.0004703300000000, 0.0002102500000000 ] - [ 0.0009230400000000, -0.0006243600000000, -0.0000387300000000 ] - [ 0.0000450400000000, -0.0000051500000000, -0.0002114100000000 ] - [ -0.0004797200000000, 0.0017757700000000, 0.0024827100000000 ] - [ 0.0000308400000000, 0.0000578500000000, 0.0000864800000000 ] - [ -0.0009073900000000, 0.0028837900000000, -0.0027618700000000 ] - [ -0.0001192000000000, 0.0001723100000000, 0.0000980700000000 ] - [ -0.0002402200000000, 0.0000482200000000, -0.0000987300000000 ] - [ 0.0002923000000000, -0.0002819400000000, 0.0002567700000000 ] - [ 0.0013961800000000, -0.0031247600000000, 0.0051699000000000 ] - [ -0.0018011300000000, 0.0000432700000000, -0.0022144900000000 ] - [ 0.0002233000000000, 0.0002602900000000, 0.0003915900000000 ] - [ 0.0000576600000000, 0.0001385800000000, 0.0000503800000000 ] - [ -0.0000692000000000, -0.0000036300000000, -0.0000581100000000 ] - [ 0.0000577700000000, -0.0001443800000000, 0.0001958700000000 ] - [ -0.0000936200000000, -0.0001283800000000, 0.0000687600000000 ] - [ 0.0001144500000000, 0.0000081800000000, 0.0000763600000000 ] - [ -0.0000380900000000, 0.0001089100000000, 0.0000655100000000 ] - [ 0.0896931300000000, -0.0767503000000000, 0.0118930900000000 ] - [ -0.0005504500000000, -0.0007194100000000, -0.0001572000000000 ] - [ -0.0043717100000000, 0.0052206600000000, 0.0004441500000000 ] - [ -0.0005206300000000, 0.0000782000000000, 0.0009294300000000 ] - [ 0.0018997200000000, -0.0008493100000000, -0.0007261900000000 ] - [ -0.0007289500000000, 0.0010512300000000, -0.0010058900000000 ] - [ -0.0993269000000000, 0.0498628000000000, -0.0202989700000000 ] - [ 0.0046954200000000, 0.0062130400000000, 0.0005883800000000 ] - [ 0.0030194800000000, -0.0052134200000000, 0.0001392200000000 ] - [ 0.0006603800000000, 0.0001960200000000, -0.0025892300000000 ] - [ 0.0013430100000000, -0.0008725900000000, 0.0001508500000000 ] - [ 0.0001649900000000, 0.0003934700000000, -0.0004334100000000 ] - [ 0.0055248100000000, 0.0022340900000000, 0.0093325400000000 ] - [ -0.0006231600000000, 0.0003357500000000, 0.0001661800000000 ] - [ 0.0013712000000000, -0.0022491900000000, -0.0095164200000000 ] - [ 0.0001099900000000, 0.0005175400000000, -0.0005568600000000 ] - [ 0.0003122500000000, -0.0000517600000000, 0.0000295000000000 ] - [ 0.0001926900000000, -0.0002145100000000, 0.0000306300000000 ] - [ -0.0000633300000000, -0.0000430600000000, 0.0000986700000000 ] - [ 0.0001687800000000, -0.0000897500000000, 0.0001491000000000 ] - [ 0.0000334400000000, 0.0000740200000000, -0.0000205500000000 ] - [ 0.0012532800000000, 0.0001310900000000, -0.0005427900000000 ] - [ -0.0009753600000000, 0.0007383500000000, 0.0018802700000000 ] - [ 0.0017318200000000, -0.0012728000000000, 0.0022711600000000 ] - [ 0.0035199100000000, -0.0014756700000000, 0.0003676300000000 ] - [ 0.0017479400000000, 0.0017918300000000, 0.0003254600000000 ] - [ 0.0340665800000000, 0.0084223800000000, -0.0080752400000000 ] - [ -0.0000607100000000, 0.0000375800000000, 0.0009940600000000 ] - [ 0.0001359200000000, -0.0005011200000000, 0.0004019700000000 ] - [ 0.0001344800000000, -0.0005964300000000, 0.0006875000000000 ] - [ -0.0000933900000000, -0.0000788900000000, 0.0000279600000000 ] - [ 0.0001563000000000, -0.0001675400000000, 0.0001081700000000 ] - [ -0.0001604400000000, 0.0002167900000000, 0.0000778800000000 ] - [ -0.0000480200000000, 0.0001654400000000, -0.0000042200000000 ] - [ -0.0001079500000000, -0.0001205500000000, -0.0000376100000000 ] - [ 0.0001521800000000, -0.0000357700000000, -0.0000169000000000 ] - [ -0.0000209600000000, -0.0001449800000000, -0.0000172700000000 ] - [ 0.0001198800000000, 0.0000348600000000, -0.0000196000000000 ] - [ -0.0001087200000000, 0.0001239800000000, -0.0000474300000000 ] - [ 0.0001182200000000, 0.0001386300000000, -0.0000689800000000 ] - [ -0.0001559200000000, 0.0000530900000000, -0.0000134800000000 ] - [ 0.0000040900000000, -0.0001468800000000, -0.0000033900000000 ] - [ -0.0001589200000000, -0.0001299000000000, 0.0001787000000000 ] - [ -0.0001035500000000, 0.0000032100000000, 0.0000349600000000 ] - [ 0.0001094800000000, 0.0001041600000000, -0.0000319400000000 ] - [ -0.0008396600000000, -0.0004076600000000, -0.0020209900000000 ] - [ -0.0011834400000000, 0.0000875400000000, 0.0019515100000000 ] - [ -0.0002414800000000, 0.0001388800000000, -0.0000341500000000 ] - [ -0.0000127100000000, -0.0004073600000000, 0.0000426600000000 ] - [ 0.0000741800000000, 0.0001493500000000, 0.0002431300000000 ] - [ -0.0002720000000000, 0.0002574100000000, 0.0003541500000000 ] - [ 0.0002562700000000, 0.0001248000000000, 0.0002657800000000 ] - [ -0.0002208400000000, 0.0001552000000000, 0.0002629600000000 ] - [ -0.0000087300000000, -0.0002851200000000, 0.0002678100000000 ] - [ -0.0000983200000000, -0.0000860900000000, -0.0000434100000000 ] - [ 0.0000499300000000, -0.0001035000000000, 0.0000244600000000 ] - [ 0.0001319300000000, 0.0001827900000000, -0.0000245800000000 ] - [ 0.0002120800000000, -0.0000599000000000, -0.0003412900000000 ] - [ -0.0006353800000000, 0.0002689000000000, -0.0005122100000000 ] - [ 0.0001653400000000, -0.0009726800000000, -0.0001787200000000 ] - [ -0.0000831100000000, -0.0001448000000000, 0.0001543100000000 ] - [ 0.0000693200000000, 0.0002498300000000, 0.0005569500000000 ] - [ 0.0000520600000000, 0.0003865800000000, -0.0004604900000000 ] - [ 0.0012200300000000, -0.0033663400000000, -0.0002144600000000 ] - [ -0.0137081300000000, 0.0088973600000000, -0.0030691300000000 ] - [ 0.0012124200000000, -0.0003342400000000, -0.0014527000000000 ] - [ -0.0153702600000000, 0.0055773300000000, 0.0053161100000000 ] - [ 0.0005302800000000, -0.0005892300000000, 0.0006591400000000 ] - [ 0.0012495300000000, -0.0037325600000000, -0.0003887500000000 ] - [ -0.0000244300000000, 0.0000674800000000, 0.0000844700000000 ] - [ -0.0000428100000000, -0.0000658400000000, 0.0000785000000000 ] - [ 0.0000606500000000, -0.0000067300000000, 0.0000658900000000 ] - [ 0.0000108500000000, -0.0002836600000000, 0.0001911900000000 ] - [ 0.0002723600000000, 0.0001377200000000, 0.0003162900000000 ] - [ -0.0002612700000000, 0.0000765100000000, 0.0001488300000000 ] - [ 0.0001769600000000, -0.0005100600000000, 0.0012736700000000 ] - [ -0.0023315700000000, 0.0010251600000000, -0.0023592200000000 ] - [ -0.0002198700000000, -0.0001322600000000, -0.0001152700000000 ] - [ -0.0014874800000000, 0.0008324000000000, -0.0005988600000000 ] - [ 0.0003091400000000, 0.0000342000000000, -0.0001434900000000 ] - [ -0.0261008300000000, -0.0066374000000000, 0.0069936800000000 ] - [ 0.0003362000000000, 0.0000885400000000, -0.0000340200000000 ] - [ -0.0005997500000000, 0.0004862600000000, 0.0002559600000000 ] - [ 0.0001737400000000, 0.0002087700000000, -0.0002926900000000 ] - [ -0.0010258900000000, -0.0005513900000000, -0.0001969100000000 ] - [ -0.0002574300000000, -0.0009213100000000, 0.0003536100000000 ] - [ 0.0009608700000000, 0.0026971000000000, 0.0038847500000000 ] - [ 0.0000913000000000, -0.0000407600000000, -0.0005496900000000 ] - [ -0.0002112400000000, 0.0000014500000000, -0.0003650300000000 ] - [ -0.0000204600000000, -0.0000020200000000, -0.0005490200000000 ] - [ -0.0004074200000000, 0.0002439100000000, 0.0000099700000000 ] - [ 0.0001124000000000, -0.0003601900000000, -0.0000011800000000 ] - [ 0.0002602600000000, 0.0002004400000000, -0.0000322500000000 ] - [ -0.0002804000000000, 0.0002165300000000, -0.0000020200000000 ] - [ -0.0000468500000000, -0.0003538300000000, -0.0000005800000000 ] - [ 0.0003275500000000, 0.0001360100000000, 0.0000004900000000 ] - [ -0.0000417000000000, -0.0001877800000000, -0.0002703300000000 ] - [ 0.0001537800000000, 0.0000740500000000, -0.0003380300000000 ] - [ -0.0000792600000000, 0.0001012100000000, -0.0003348100000000 ] - [ 0.0001129600000000, 0.0001025500000000, -0.0003240100000000 ] - [ -0.0001481300000000, 0.0000513900000000, -0.0003223500000000 ] - [ 0.0000259800000000, -0.0001484300000000, -0.0003377700000000 ] - [ -0.0003023000000000, 0.0001025800000000, 0.0000031500000000 ] - [ 0.0000307200000000, -0.0003645900000000, -0.0000237100000000 ] - [ 0.0002421700000000, 0.0002224400000000, 0.0000176200000000 ] - [ -0.0006801100000000, 0.0004725200000000, -0.0000042400000000 ] - [ -0.0002502500000000, -0.0003388800000000, 0.0002067300000000 ] - [ 0.0003139200000000, 0.0001097200000000, 0.0000404000000000 ] - [ -0.0000441600000000, -0.0001715900000000, -0.0002277700000000 ] - [ 0.0001331200000000, 0.0000766200000000, -0.0003925200000000 ] - [ -0.0001221700000000, 0.0001605400000000, -0.0001581300000000 ] - [ 0.0000224600000000, 0.0009239500000000, -0.0008173800000000 ] - [ 0.0069343100000000, -0.0007735400000000, -0.0027227400000000 ] - [ 0.0002683600000000, -0.0004601700000000, 0.0003426300000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002908300000000, 0.0002350300000000, -0.0000245000000000 ] - [ 0.0016224000000000, 0.0004703300000000, -0.0008046500000000 ] - [ 0.0082458900000000, 0.0022972100000000, 0.0069570500000000 ] - [ 0.0000757500000000, 0.0000128300000000, 0.0001082300000000 ] - [ -0.0164118700000000, -0.0131310800000000, -0.0115125400000000 ] - [ -0.0000402700000000, 0.0000060100000000, -0.0000692700000000 ] - [ -0.0014567200000000, 0.0004785300000000, 0.0000025400000000 ] - [ -0.0009398700000000, 0.0006417400000000, 0.0002389400000000 ] - [ -0.0000392300000000, 0.0000057500000000, -0.0000446800000000 ] - [ 0.0004876500000000, -0.0017938400000000, -0.0027645000000000 ] - [ -0.0000297700000000, -0.0000602700000000, 0.0000857000000000 ] - [ 0.0009171800000000, -0.0028956100000000, 0.0029425100000000 ] - [ 0.0002428000000000, 0.0000813600000000, 0.0000763200000000 ] - [ -0.0000387400000000, -0.0000674400000000, 0.0002755500000000 ] - [ -0.0001285200000000, 0.0000463500000000, -0.0000834200000000 ] - [ -0.0015823000000000, 0.0028607500000000, -0.0049736300000000 ] - [ 0.0021059900000000, -0.0000577700000000, 0.0024233100000000 ] - [ -0.0003444900000000, 0.0000040200000000, -0.0002118100000000 ] - [ 0.0000676800000000, 0.0001222600000000, 0.0001271300000000 ] - [ -0.0002138900000000, -0.0000208400000000, 0.0002358900000000 ] - [ 0.0001132000000000, -0.0000966100000000, -0.0000242900000000 ] - [ -0.0000713700000000, -0.0001071500000000, 0.0001170700000000 ] - [ 0.0001781800000000, -0.0000418400000000, 0.0001081200000000 ] - [ -0.0000773300000000, 0.0001476900000000, 0.0001209100000000 ] - [ -0.0892512800000000, 0.0749378600000000, -0.0114418100000000 ] - [ 0.0002756600000000, 0.0007428900000000, 0.0003427800000000 ] - [ 0.0045332500000000, -0.0054669900000000, -0.0002661000000000 ] - [ 0.0003690200000000, -0.0003108500000000, -0.0007458600000000 ] - [ -0.0016185000000000, 0.0008284100000000, 0.0009244300000000 ] - [ 0.0006141300000000, -0.0008065600000000, 0.0011944900000000 ] - [ 0.0998472500000000, -0.0480696300000000, 0.0196323900000000 ] - [ -0.0044603200000000, -0.0064197300000000, -0.0006502900000000 ] - [ -0.0029207100000000, 0.0055621500000000, -0.0001977400000000 ] - [ -0.0007137300000000, 0.0001121800000000, 0.0025408500000000 ] - [ -0.0015861800000000, 0.0006790900000000, -0.0002185500000000 ] - [ 0.0001254100000000, -0.0004905500000000, 0.0003696300000000 ] - [ -0.0056149300000000, -0.0025490800000000, -0.0093876700000000 ] - [ 0.0009475100000000, -0.0002515800000000, -0.0002606900000000 ] - [ -0.0015817400000000, 0.0025074200000000, 0.0094262400000000 ] - [ 0.0000832100000000, -0.0002806900000000, 0.0004473000000000 ] - [ -0.0006168800000000, 0.0000996200000000, -0.0001397400000000 ] - [ -0.0000834700000000, -0.0000660200000000, -0.0001368200000000 ] - [ -0.0001306600000000, -0.0000515000000000, 0.0000537800000000 ] - [ 0.0000078400000000, -0.0000265500000000, -0.0000011100000000 ] - [ -0.0000200600000000, 0.0001396800000000, 0.0001753600000000 ] - [ -0.0012869200000000, 0.0000793000000000, 0.0006838200000000 ] - [ 0.0008090300000000, -0.0008717700000000, -0.0017518700000000 ] - [ -0.0015511700000000, 0.0012015200000000, -0.0021501600000000 ] - [ -0.0035091700000000, 0.0009302700000000, 0.0001251500000000 ] - [ -0.0012938800000000, -0.0015034700000000, 0.0001789500000000 ] - [ -0.0354204300000000, -0.0084255300000000, 0.0087876800000000 ] - [ 0.0006573800000000, 0.0002068200000000, -0.0005291700000000 ] - [ -0.0006399400000000, 0.0008756800000000, 0.0000611400000000 ] - [ -0.0002088100000000, -0.0000371700000000, -0.0002164300000000 ] - [ -0.0001989000000000, -0.0000173800000000, -0.0001082100000000 ] - [ 0.0000730700000000, -0.0000401100000000, -0.0001863400000000 ] - [ 0.0002156600000000, 0.0000838600000000, -0.0001525200000000 ] - [ -0.0000333300000000, 0.0001502900000000, -0.0000506700000000 ] - [ -0.0001306300000000, -0.0000991400000000, -0.0000122600000000 ] - [ 0.0001635800000000, -0.0000516400000000, -0.0000360600000000 ] - [ -0.0000714500000000, -0.0001332700000000, -0.0000851400000000 ] - [ 0.0001631500000000, 0.0000227400000000, -0.0000782000000000 ] - [ -0.0000874600000000, 0.0000971900000000, -0.0000555800000000 ] - [ 0.0001220000000000, 0.0000974000000000, -0.0000320900000000 ] - [ -0.0001716400000000, 0.0000363500000000, -0.0000892600000000 ] - [ 0.0000809700000000, -0.0001757900000000, -0.0000942900000000 ] - [ 0.0000006100000000, 0.0000415600000000, -0.0000255100000000 ] - [ 0.0002587500000000, -0.0000921300000000, 0.0001168400000000 ] - [ -0.0001100300000000, 0.0000744100000000, 0.0001932000000000 ] - [ 0.0008461800000000, 0.0005862000000000, 0.0021745400000000 ] - [ 0.0010298000000000, -0.0001704700000000, -0.0017949100000000 ] - [ 0.0003864500000000, -0.0002348700000000, 0.0001813100000000 ] - [ -0.0000306800000000, -0.0001635100000000, 0.0004203100000000 ] - [ 0.0004445200000000, 0.0000931300000000, 0.0002287900000000 ] - [ -0.0001868100000000, 0.0000681500000000, 0.0001091900000000 ] - [ 0.0002621300000000, 0.0001131000000000, 0.0002270100000000 ] - [ -0.0002395700000000, 0.0001650500000000, 0.0002303400000000 ] - [ -0.0000372700000000, -0.0002835000000000, 0.0002341900000000 ] - [ -0.0002039900000000, -0.0000157100000000, -0.0000419200000000 ] - [ 0.0001885800000000, -0.0001084000000000, -0.0001073400000000 ] - [ -0.0000776700000000, 0.0001287200000000, -0.0000548000000000 ] - [ -0.0002875800000000, 0.0003597800000000, 0.0002686000000000 ] - [ 0.0004157900000000, -0.0004759200000000, 0.0004399200000000 ] - [ 0.0001249200000000, 0.0008925000000000, 0.0001058400000000 ] - [ -0.0000188300000000, -0.0001563100000000, -0.0002650200000000 ] - [ 0.0002360900000000, -0.0001891900000000, -0.0006629800000000 ] - [ -0.0002656700000000, -0.0001495300000000, 0.0003575200000000 ] - [ -0.0010284700000000, 0.0035776800000000, 0.0000996200000000 ] - [ 0.0133510100000000, -0.0087756600000000, 0.0028783500000000 ] - [ -0.0011266700000000, 0.0000652600000000, 0.0013551200000000 ] - [ 0.0151457700000000, -0.0055695300000000, -0.0050784700000000 ] - [ -0.0004280100000000, 0.0005182200000000, -0.0005064700000000 ] - [ -0.0012383600000000, 0.0038587600000000, 0.0005592800000000 ] - [ -0.0000267200000000, 0.0000570600000000, 0.0000536100000000 ] - [ -0.0000386600000000, -0.0000410000000000, 0.0000606400000000 ] - [ 0.0000660100000000, -0.0000105800000000, 0.0000661400000000 ] - [ 0.0000525100000000, -0.0003323900000000, 0.0002987000000000 ] - [ 0.0002322300000000, 0.0002125000000000, 0.0001822700000000 ] - [ -0.0002830700000000, 0.0001811900000000, 0.0003409300000000 ] - [ 0.0002964500000000, 0.0008350800000000, -0.0008113600000000 ] - [ 0.0017916300000000, -0.0007826300000000, 0.0028848800000000 ] - [ 0.0002694000000000, -0.0004412700000000, 0.0005932900000000 ] - [ 0.0008379900000000, -0.0005824600000000, 0.0006086000000000 ] - [ -0.0002140800000000, -0.0007253400000000, 0.0001512600000000 ] - [ 0.0268198700000000, 0.0071075200000000, -0.0070462600000000 ] - [ -0.0009033400000000, 0.0003596800000000, 0.0000348200000000 ] - [ 0.0004943500000000, -0.0011928500000000, -0.0002504200000000 ] - [ 0.0004892000000000, 0.0000520100000000, 0.0002960800000000 ] - [ 0.0009712000000000, 0.0002459900000000, -0.0004451400000000 ] - [ 0.0005542000000000, 0.0010338800000000, -0.0010023800000000 ] - [ -0.0012289100000000, -0.0025184900000000, -0.0045473800000000 ] - [ 0.0001408700000000, 0.0002575000000000, -0.0000729400000000 ] - [ -0.0000938900000000, 0.0000922600000000, -0.0002539500000000 ] - [ 0.0000885300000000, -0.0003054800000000, -0.0000780000000000 ] - [ -0.0002665600000000, 0.0000170100000000, -0.0000035000000000 ] - [ -0.0000013900000000, -0.0003511000000000, 0.0000078100000000 ] - [ 0.0002970400000000, 0.0002507100000000, 0.0000404300000000 ] - [ -0.0002801200000000, 0.0002175800000000, 0.0000050500000000 ] - [ -0.0000490600000000, -0.0003466000000000, 0.0000037700000000 ] - [ 0.0003274600000000, 0.0001312800000000, 0.0000022200000000 ] - [ -0.0000301000000000, -0.0001236700000000, -0.0003532000000000 ] - [ 0.0001490300000000, 0.0000205000000000, -0.0002886100000000 ] - [ -0.0001565500000000, 0.0001176500000000, -0.0002851600000000 ] - [ 0.0001212200000000, 0.0001046500000000, -0.0003076200000000 ] - [ -0.0001499300000000, 0.0000492300000000, -0.0003065200000000 ] - [ 0.0000331900000000, -0.0001554000000000, -0.0002990700000000 ] - [ -0.0003648100000000, 0.0001619400000000, 0.0000031800000000 ] - [ 0.0000742300000000, -0.0003389700000000, 0.0000309800000000 ] - [ 0.0003123000000000, 0.0002201600000000, -0.0000088900000000 ] - [ 0.0001150900000000, -0.0000206800000000, 0.0000105800000000 ] - [ 0.0001419600000000, -0.0003912600000000, -0.0001934100000000 ] - [ 0.0003612200000000, 0.0001537600000000, -0.0000348200000000 ] - [ -0.0000275700000000, -0.0001342700000000, -0.0003964200000000 ] - [ 0.0001648400000000, 0.0000154300000000, -0.0002341900000000 ] - [ -0.0001089200000000, 0.0000550800000000, -0.0004629200000000 ] - [ 0.0002081200000000, -0.0007093400000000, 0.0001948500000000 ] - [ -0.0072620500000000, 0.0008578700000000, 0.0019676700000000 ] - [ -0.0001945000000000, 0.0001553100000000, -0.0009735300000000 ]- atom: 31 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0000876300000000, 0.0006446800000000, -0.0009736700000000 ] - [ 0.0009318700000000, 0.0008423000000000, -0.0013333300000000 ] - [ 0.0039048300000000, 0.0016857600000000, 0.0046180600000000 ] - [ 0.0000272400000000, 0.0000675800000000, -0.0003184900000000 ] - [ -0.0039653900000000, 0.0082841600000000, 0.0010305900000000 ] - [ -0.0000257700000000, -0.0000298300000000, -0.0004395100000000 ] - [ -0.0012175100000000, -0.0001207900000000, -0.0009578800000000 ] - [ -0.0009865400000000, 0.0000772300000000, 0.0020125600000000 ] - [ -0.0000211100000000, -0.0000944400000000, -0.0002926000000000 ] - [ 0.0043291600000000, -0.0107692300000000, -0.0077279200000000 ] - [ 0.0000130700000000, -0.0001649000000000, -0.0005545100000000 ] - [ 0.0036811000000000, -0.0109483200000000, 0.0074593600000000 ] - [ 0.0002459200000000, -0.0001650300000000, -0.0004089600000000 ] - [ 0.0001531900000000, 0.0002240800000000, -0.0000361500000000 ] - [ -0.0004240900000000, 0.0001591300000000, -0.0002288900000000 ] - [ -0.0001622700000000, 0.0074880800000000, -0.0073617600000000 ] - [ -0.0011981000000000, -0.0014460600000000, -0.0011478400000000 ] - [ -0.0003241300000000, -0.0014108600000000, -0.0009437900000000 ] - [ -0.0001178300000000, -0.0003352200000000, -0.0001660700000000 ] - [ 0.0000786500000000, 0.0001020700000000, 0.0001191300000000 ] - [ -0.0000943600000000, 0.0001820400000000, -0.0000992800000000 ] - [ -0.0000754100000000, -0.0001210600000000, -0.0002655200000000 ] - [ 0.0001603200000000, -0.0000459800000000, -0.0002808200000000 ] - [ -0.0000730000000000, 0.0001806400000000, -0.0002656500000000 ] - [ -0.0996668200000000, 0.1393827300000000, -0.0135416900000000 ] - [ -0.0067539700000000, -0.0077602900000000, -0.0004418100000000 ] - [ 0.0122875500000000, -0.0082081500000000, -0.0005161000000000 ] - [ 0.0012281100000000, -0.0004711000000000, -0.0006390100000000 ] - [ -0.0035111900000000, 0.0014097000000000, -0.0015067600000000 ] - [ 0.0001930900000000, -0.0003850000000000, 0.0008795000000000 ] - [ 0.0894770400000000, -0.2109361600000000, -0.0077614500000000 ] - [ 0.0094024100000000, 0.0086252600000000, 0.0000616400000000 ] - [ -0.0122690400000000, 0.0163178200000000, -0.0005189900000000 ] - [ -0.0022759000000000, -0.0008550100000000, 0.0015728600000000 ] - [ 0.0001598600000000, -0.0009324500000000, 0.0002106600000000 ] - [ 0.0009428800000000, 0.0001283000000000, 0.0001518000000000 ] - [ 0.0025510100000000, -0.0029169600000000, 0.0015106300000000 ] - [ 0.0009193400000000, 0.0010068700000000, 0.0005538100000000 ] - [ -0.0069567400000000, 0.0005616700000000, 0.0176918100000000 ] - [ 0.0001824500000000, -0.0005791700000000, 0.0006779600000000 ] - [ -0.0002384300000000, 0.0002608200000000, 0.0004127500000000 ] - [ -0.0002970700000000, -0.0001380800000000, 0.0001932300000000 ] - [ -0.0002124200000000, -0.0001257300000000, 0.0003221000000000 ] - [ 0.0000853000000000, -0.0000900700000000, 0.0001936000000000 ] - [ 0.0000111800000000, 0.0001524300000000, 0.0003051800000000 ] - [ -0.0013992300000000, -0.0000889200000000, 0.0007637800000000 ] - [ 0.0014298100000000, -0.0004381100000000, -0.0010200600000000 ] - [ -0.0010651600000000, 0.0002090700000000, -0.0012474300000000 ] - [ -0.0014229100000000, -0.0006750600000000, -0.0001789300000000 ] - [ -0.0002101000000000, 0.0009851700000000, 0.0001135700000000 ] - [ -0.0145274300000000, -0.0076505900000000, 0.0031777300000000 ] - [ 0.0017398000000000, 0.0003704100000000, -0.0021862000000000 ] - [ -0.0007331500000000, 0.0012820200000000, 0.0001085500000000 ] - [ -0.0013291700000000, -0.0000911500000000, -0.0014589400000000 ] - [ -0.0002066200000000, 0.0002116900000000, -0.0000338900000000 ] - [ -0.0000866700000000, -0.0001039400000000, -0.0003075700000000 ] - [ 0.0003206700000000, -0.0000515800000000, -0.0003423800000000 ] - [ -0.0000359400000000, 0.0001504300000000, 0.0001412000000000 ] - [ -0.0001139700000000, -0.0000942900000000, 0.0001724400000000 ] - [ 0.0001528900000000, -0.0000610000000000, 0.0001598900000000 ] - [ 0.0000395800000000, -0.0000643300000000, 0.0001736100000000 ] - [ 0.0000668700000000, 0.0000672800000000, 0.0001490000000000 ] - [ -0.0000990000000000, 0.0000121600000000, 0.0001812000000000 ] - [ 0.0001370600000000, 0.0000090400000000, 0.0001232000000000 ] - [ -0.0000482700000000, 0.0001567800000000, 0.0001417000000000 ] - [ -0.0000197700000000, -0.0001541600000000, 0.0000736000000000 ] - [ 0.0000578500000000, 0.0003387000000000, -0.0002420200000000 ] - [ -0.0000493200000000, -0.0002589300000000, -0.0001797500000000 ] - [ 0.0001050700000000, 0.0000178100000000, -0.0000809800000000 ] - [ 0.0010131700000000, 0.0004983200000000, 0.0032975200000000 ] - [ 0.0003365000000000, -0.0000634300000000, 0.0001287400000000 ] - [ 0.0004169400000000, 0.0000847700000000, 0.0004089000000000 ] - [ -0.0001159200000000, -0.0000694900000000, 0.0006552700000000 ] - [ 0.0003933000000000, -0.0000817500000000, 0.0006245300000000 ] - [ -0.0001345900000000, 0.0002044600000000, 0.0004169800000000 ] - [ 0.0002357700000000, 0.0001366400000000, 0.0004170800000000 ] - [ -0.0002550200000000, 0.0001248900000000, 0.0004304200000000 ] - [ 0.0000086800000000, -0.0002858200000000, 0.0004238800000000 ] - [ -0.0002048700000000, 0.0002177200000000, 0.0002508900000000 ] - [ 0.0000124100000000, -0.0003853100000000, 0.0001289100000000 ] - [ 0.0001310200000000, 0.0000576200000000, 0.0001326400000000 ] - [ -0.0022666300000000, -0.0003421000000000, 0.0015731700000000 ] - [ 0.0021465800000000, 0.0002041100000000, 0.0022140600000000 ] - [ -0.0002478600000000, 0.0008181500000000, -0.0000194200000000 ] - [ 0.0009393800000000, -0.0000206800000000, 0.0008875000000000 ] - [ 0.0002189300000000, -0.0003461000000000, -0.0003514400000000 ] - [ -0.0004624200000000, -0.0005392600000000, 0.0008555100000000 ] - [ -0.0044496400000000, 0.0071861300000000, -0.0027110900000000 ] - [ 0.0060224400000000, 0.0277470300000000, 0.0232312700000000 ] - [ 0.0030700500000000, 0.0041419700000000, -0.0025239400000000 ] - [ 0.0104136400000000, 0.0127121200000000, -0.0194976900000000 ] - [ 0.0023089600000000, 0.0030409300000000, 0.0020545900000000 ] - [ -0.0035950100000000, 0.0066115600000000, 0.0024085800000000 ] - [ 0.0000258000000000, 0.0001841300000000, 0.0003235000000000 ] - [ -0.0001525800000000, -0.0000385100000000, 0.0003139000000000 ] - [ 0.0001263700000000, -0.0001261800000000, 0.0003441700000000 ] - [ -0.0000449100000000, -0.0004347000000000, 0.0008042400000000 ] - [ 0.0002490200000000, 0.0002739300000000, 0.0003725200000000 ] - [ -0.0003271400000000, 0.0002829800000000, 0.0007062500000000 ] - [ -0.0006271600000000, 0.0011904000000000, -0.0020583200000000 ] - [ 0.0022928000000000, -0.0041455600000000, -0.0018569600000000 ] - [ 0.0009088700000000, 0.0005707300000000, -0.0004987700000000 ] - [ -0.0008237100000000, 0.0010881900000000, 0.0000761900000000 ] - [ -0.0010332100000000, -0.0031431000000000, -0.0005703800000000 ] - [ 0.0133871700000000, 0.0140165500000000, -0.0033123100000000 ] - [ -0.0018345100000000, 0.0003618500000000, 0.0000284700000000 ] - [ 0.0006517300000000, -0.0013422000000000, -0.0003632900000000 ] - [ 0.0011208100000000, 0.0008695800000000, 0.0001432300000000 ] - [ 0.0006787400000000, 0.0002941700000000, 0.0002600100000000 ] - [ 0.0002544100000000, 0.0005734200000000, -0.0004440800000000 ] - [ 0.0002099500000000, -0.0004870300000000, -0.0017080700000000 ] - [ 0.0003803900000000, 0.0005819000000000, 0.0003824100000000 ] - [ -0.0001100000000000, -0.0000288600000000, -0.0002301300000000 ] - [ -0.0000037000000000, -0.0006712900000000, 0.0001384100000000 ] - [ -0.0001935100000000, -0.0000697800000000, -0.0000212800000000 ] - [ 0.0000672200000000, -0.0001563200000000, -0.0000073600000000 ] - [ 0.0002149600000000, 0.0001966100000000, 0.0000075400000000 ] - [ -0.0002849700000000, 0.0002220300000000, -0.0000352000000000 ] - [ -0.0000464800000000, -0.0003606300000000, -0.0000362300000000 ] - [ 0.0003332300000000, 0.0001377700000000, -0.0000363800000000 ] - [ -0.0000077700000000, -0.0000932400000000, -0.0005284200000000 ] - [ 0.0000826900000000, 0.0000060300000000, -0.0004904300000000 ] - [ -0.0001112800000000, 0.0000765500000000, -0.0004666800000000 ] - [ 0.0001013200000000, 0.0000794800000000, -0.0004400200000000 ] - [ -0.0001091900000000, 0.0000515700000000, -0.0004692400000000 ] - [ 0.0000172900000000, -0.0001202100000000, -0.0004447600000000 ] - [ -0.0004234400000000, 0.0002752900000000, -0.0000896400000000 ] - [ 0.0000389400000000, -0.0003806400000000, -0.0000240900000000 ] - [ 0.0003587200000000, 0.0002211100000000, -0.0000600300000000 ] - [ 0.0009959000000000, -0.0001110100000000, 0.0000968700000000 ] - [ 0.0001620900000000, 0.0015400000000000, -0.0010069200000000 ] - [ -0.0005094000000000, -0.0009372700000000, 0.0002615100000000 ] - [ 0.0000980600000000, -0.0000223700000000, -0.0009961800000000 ] - [ 0.0001736800000000, -0.0000249800000000, -0.0003488200000000 ] - [ -0.0000629500000000, -0.0000404000000000, -0.0008780400000000 ] - [ 0.0007202100000000, -0.0013745100000000, 0.0014640900000000 ] - [ -0.0051152700000000, 0.0071290500000000, 0.0062550400000000 ] - [ -0.0006539600000000, -0.0005789200000000, 0.0005567700000000 ]- atom: 31 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0000958800000000, -0.0006449900000000, 0.0007522200000000 ] - [ -0.0009331000000000, -0.0008451000000000, 0.0011100000000000 ] - [ -0.0039574700000000, -0.0017073300000000, -0.0044909300000000 ] - [ -0.0000356500000000, -0.0000599600000000, 0.0004888000000000 ] - [ 0.0043946400000000, -0.0073430700000000, -0.0004812700000000 ] - [ 0.0000227100000000, 0.0000320400000000, 0.0002462700000000 ] - [ 0.0012100200000000, 0.0001368500000000, 0.0011732300000000 ] - [ 0.0009609200000000, -0.0000292400000000, -0.0018270400000000 ] - [ 0.0000259400000000, 0.0000974700000000, 0.0000425800000000 ] - [ -0.0043884700000000, 0.0108571300000000, 0.0075480400000000 ] - [ -0.0000120100000000, 0.0001639500000000, 0.0007343500000000 ] - [ -0.0037234700000000, 0.0110468700000000, -0.0073497200000000 ] - [ -0.0001245600000000, 0.0004234700000000, 0.0005857400000000 ] - [ -0.0004339300000000, -0.0002500300000000, 0.0002106500000000 ] - [ 0.0005943600000000, -0.0003943000000000, 0.0003981900000000 ] - [ -0.0000022600000000, -0.0077480200000000, 0.0075718000000000 ] - [ 0.0015150500000000, 0.0014374800000000, 0.0013632500000000 ] - [ 0.0001974400000000, 0.0016728900000000, 0.0011231800000000 ] - [ 0.0002439200000000, 0.0005968300000000, 0.0003437800000000 ] - [ -0.0003617900000000, -0.0001262200000000, 0.0000536800000000 ] - [ 0.0002663300000000, -0.0004262300000000, 0.0002651800000000 ] - [ -0.0000876800000000, -0.0001142400000000, 0.0004486700000000 ] - [ 0.0001316700000000, 0.0000139000000000, 0.0004626600000000 ] - [ -0.0000431700000000, 0.0000737100000000, 0.0004492800000000 ] - [ 0.1051925900000000, -0.1491610100000000, 0.0152364100000000 ] - [ 0.0065513400000000, 0.0078187400000000, 0.0006299800000000 ] - [ -0.0121391100000000, 0.0080132700000000, 0.0006870800000000 ] - [ -0.0013982600000000, 0.0002251200000000, 0.0008220600000000 ] - [ 0.0038425900000000, -0.0014679400000000, 0.0016941200000000 ] - [ -0.0003123800000000, 0.0006467600000000, -0.0007063100000000 ] - [ -0.0950061000000000, 0.2205998100000000, 0.0056929900000000 ] - [ -0.0092138500000000, -0.0089802700000000, -0.0001430800000000 ] - [ 0.0122864000000000, -0.0157808800000000, 0.0004229100000000 ] - [ 0.0022061700000000, 0.0011523800000000, -0.0016611600000000 ] - [ -0.0004128000000000, 0.0007530600000000, -0.0002889200000000 ] - [ -0.0006547900000000, -0.0002218500000000, -0.0002249600000000 ] - [ -0.0027226200000000, 0.0025804800000000, -0.0017216400000000 ] - [ -0.0005998900000000, -0.0009286000000000, -0.0006492800000000 ] - [ 0.0066790500000000, -0.0003423900000000, -0.0176830300000000 ] - [ 0.0000115800000000, 0.0008181400000000, -0.0007850200000000 ] - [ -0.0000684900000000, -0.0002104900000000, -0.0005243500000000 ] - [ 0.0004048700000000, -0.0001423900000000, -0.0002966400000000 ] - [ 0.0000187700000000, 0.0000415500000000, -0.0001829100000000 ] - [ 0.0000833100000000, -0.0000301800000000, -0.0000569500000000 ] - [ 0.0000100100000000, 0.0000580600000000, -0.0001613700000000 ] - [ 0.0013858000000000, 0.0003120800000000, -0.0006179100000000 ] - [ -0.0016191400000000, 0.0003297600000000, 0.0011821200000000 ] - [ 0.0012548700000000, -0.0003114200000000, 0.0014019700000000 ] - [ 0.0014808200000000, 0.0001042800000000, 0.0006748500000000 ] - [ 0.0006994900000000, -0.0006481200000000, 0.0003922400000000 ] - [ 0.0141762900000000, 0.0078465000000000, -0.0027245200000000 ] - [ -0.0011765400000000, -0.0001210000000000, 0.0027029100000000 ] - [ 0.0002289400000000, -0.0009344000000000, 0.0003689700000000 ] - [ 0.0012843300000000, -0.0005325800000000, 0.0019614200000000 ] - [ -0.0000852900000000, -0.0003148400000000, -0.0000444200000000 ] - [ 0.0003213100000000, -0.0001014300000000, 0.0002338500000000 ] - [ -0.0002698800000000, 0.0003564800000000, 0.0002734900000000 ] - [ -0.0000454100000000, 0.0001639400000000, -0.0001943300000000 ] - [ -0.0001234000000000, -0.0001256300000000, -0.0002203200000000 ] - [ 0.0001627000000000, -0.0000251200000000, -0.0002107500000000 ] - [ -0.0001279200000000, -0.0002132800000000, -0.0002700300000000 ] - [ 0.0002136100000000, -0.0000067200000000, -0.0002406200000000 ] - [ -0.0000975400000000, 0.0002046800000000, -0.0002778500000000 ] - [ 0.0000986900000000, 0.0002252400000000, -0.0002208700000000 ] - [ -0.0002764900000000, -0.0000714700000000, -0.0002440000000000 ] - [ 0.0001050100000000, -0.0001633700000000, -0.0001676600000000 ] - [ -0.0002112600000000, -0.0004275700000000, 0.0003876600000000 ] - [ 0.0002074600000000, 0.0001733600000000, 0.0003319000000000 ] - [ -0.0001107000000000, 0.0001560700000000, 0.0002426600000000 ] - [ -0.0010059800000000, -0.0003199400000000, -0.0031415200000000 ] - [ -0.0004810300000000, -0.0000187200000000, 0.0000003100000000 ] - [ -0.0002739600000000, -0.0001823200000000, -0.0002640600000000 ] - [ 0.0000706200000000, -0.0005045400000000, -0.0001923000000000 ] - [ 0.0001304300000000, 0.0003248400000000, -0.0001544400000000 ] - [ -0.0003253400000000, 0.0001230800000000, 0.0000444500000000 ] - [ 0.0002717000000000, 0.0001112700000000, 0.0000847500000000 ] - [ -0.0002082200000000, 0.0001807900000000, 0.0000721100000000 ] - [ -0.0000413000000000, -0.0002780800000000, 0.0000869800000000 ] - [ -0.0000950200000000, -0.0003195300000000, -0.0003336800000000 ] - [ 0.0002264500000000, 0.0001775900000000, -0.0002082200000000 ] - [ -0.0000784100000000, 0.0002532400000000, -0.0002087800000000 ] - [ 0.0022236300000000, 0.0006600600000000, -0.0016681100000000 ] - [ -0.0024135300000000, -0.0004032900000000, -0.0023326900000000 ] - [ 0.0005350800000000, -0.0009162400000000, -0.0000558700000000 ] - [ -0.0010520500000000, -0.0002710100000000, -0.0010004500000000 ] - [ 0.0000817600000000, 0.0004037200000000, 0.0002520800000000 ] - [ 0.0002592900000000, 0.0007834400000000, -0.0009637400000000 ] - [ 0.0046625100000000, -0.0070163400000000, 0.0025899600000000 ] - [ -0.0063697400000000, -0.0283936100000000, -0.0237968000000000 ] - [ -0.0030165300000000, -0.0044621200000000, 0.0024501600000000 ] - [ -0.0106204100000000, -0.0129939500000000, 0.0199165800000000 ] - [ -0.0022417200000000, -0.0031517200000000, -0.0019356800000000 ] - [ 0.0036363600000000, -0.0065305900000000, -0.0022494400000000 ] - [ -0.0000603800000000, -0.0000610600000000, -0.0001810000000000 ] - [ 0.0000640900000000, -0.0000533700000000, -0.0001702200000000 ] - [ -0.0000090300000000, 0.0000955600000000, -0.0002077300000000 ] - [ 0.0001135600000000, -0.0001899800000000, -0.0003293600000000 ] - [ 0.0002630700000000, 0.0000851500000000, 0.0001156500000000 ] - [ -0.0002282300000000, -0.0000240700000000, -0.0002291500000000 ] - [ 0.0011000800000000, -0.0008651700000000, 0.0025153100000000 ] - [ -0.0028754500000000, 0.0043740900000000, 0.0025287800000000 ] - [ -0.0008559800000000, -0.0011546700000000, 0.0009815400000000 ] - [ 0.0001835800000000, -0.0008206900000000, -0.0000728100000000 ] - [ 0.0011210800000000, 0.0024422400000000, 0.0005690100000000 ] - [ -0.0131205700000000, -0.0134681100000000, 0.0033935400000000 ] - [ 0.0012898900000000, 0.0000817700000000, -0.0000242500000000 ] - [ -0.0007596300000000, 0.0006510800000000, 0.0003732800000000 ] - [ -0.0004718000000000, -0.0006228800000000, -0.0001386800000000 ] - [ -0.0007428000000000, -0.0006054100000000, -0.0009021900000000 ] - [ 0.0000336100000000, -0.0004773900000000, -0.0001969400000000 ] - [ -0.0004251300000000, 0.0007119300000000, 0.0010968200000000 ] - [ -0.0001561000000000, -0.0003748300000000, -0.0010185600000000 ] - [ -0.0001898500000000, 0.0001237000000000, -0.0003961000000000 ] - [ 0.0000714700000000, 0.0003725300000000, -0.0007750000000000 ] - [ -0.0004789700000000, 0.0003308000000000, 0.0000281600000000 ] - [ 0.0000426900000000, -0.0005552500000000, 0.0000142600000000 ] - [ 0.0003409900000000, 0.0002538000000000, 0.0000013600000000 ] - [ -0.0002723400000000, 0.0002105900000000, 0.0000402500000000 ] - [ -0.0000495700000000, -0.0003364400000000, 0.0000414500000000 ] - [ 0.0003193600000000, 0.0001278900000000, 0.0000409200000000 ] - [ -0.0000625200000000, -0.0002151600000000, -0.0000985600000000 ] - [ 0.0002174000000000, 0.0000883600000000, -0.0001389000000000 ] - [ -0.0001229000000000, 0.0001395600000000, -0.0001567100000000 ] - [ 0.0001301200000000, 0.0001245500000000, -0.0001958900000000 ] - [ -0.0001848200000000, 0.0000480900000000, -0.0001631500000000 ] - [ 0.0000408400000000, -0.0001797500000000, -0.0001960600000000 ] - [ -0.0002397800000000, -0.0000139100000000, 0.0000964700000000 ] - [ 0.0000662800000000, -0.0003191900000000, 0.0000314300000000 ] - [ 0.0001920800000000, 0.0002195400000000, 0.0000693800000000 ] - [ -0.0015588400000000, 0.0005640200000000, -0.0000894800000000 ] - [ -0.0002677700000000, -0.0023018400000000, 0.0010249400000000 ] - [ 0.0011898500000000, 0.0012067400000000, -0.0002575600000000 ] - [ -0.0001698200000000, -0.0002836400000000, 0.0003770000000000 ] - [ 0.0001213800000000, 0.0001184800000000, -0.0002807300000000 ] - [ -0.0001673700000000, 0.0002538700000000, 0.0002575700000000 ] - [ -0.0004908300000000, 0.0015862800000000, -0.0020825200000000 ] - [ 0.0048623300000000, -0.0070069100000000, -0.0071409500000000 ] - [ 0.0007244600000000, 0.0002823900000000, -0.0011894700000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000005600000000, 0.0000905400000000, -0.0009243400000000 ] - [ -0.0003574700000000, 0.0008419700000000, -0.0016962000000000 ] - [ 0.0003372000000000, 0.0004003100000000, 0.0042852800000000 ] - [ -0.0000115300000000, 0.0000440700000000, -0.0018213700000000 ] - [ 0.0084820400000000, 0.0162447600000000, 0.0252192500000000 ] - [ -0.0000226800000000, 0.0001158000000000, -0.0019454700000000 ] - [ -0.0000754400000000, -0.0009491700000000, -0.0021053500000000 ] - [ -0.0011183100000000, 0.0053535800000000, -0.0048785200000000 ] - [ -0.0000233800000000, -0.0000338300000000, -0.0017925700000000 ] - [ 0.0015155400000000, -0.0032465900000000, -0.0006715600000000 ] - [ 0.0000010900000000, -0.0000755800000000, -0.0015875000000000 ] - [ -0.0012412000000000, 0.0026946300000000, -0.0003563900000000 ] - [ 0.0000520600000000, -0.0003523800000000, -0.0016036900000000 ] - [ 0.0000555600000000, 0.0002278300000000, -0.0013462000000000 ] - [ -0.0001333200000000, 0.0001125700000000, -0.0013651400000000 ] - [ 0.0018516700000000, 0.0032878200000000, -0.0052921800000000 ] - [ -0.0017794900000000, -0.0002671200000000, -0.0032444200000000 ] - [ -0.0004040900000000, -0.0006469400000000, 0.0002974400000000 ] - [ 0.0000468800000000, 0.0001856500000000, -0.0013676100000000 ] - [ -0.0005329100000000, 0.0000485200000000, -0.0018672200000000 ] - [ 0.0004059300000000, -0.0005869000000000, -0.0022461700000000 ] - [ 0.0001247700000000, 0.0000730100000000, -0.0014398200000000 ] - [ -0.0000885200000000, 0.0000728700000000, -0.0014241800000000 ] - [ 0.0000030700000000, -0.0001385300000000, -0.0014705600000000 ] - [ 0.0126332200000000, -0.0123650300000000, 0.0333264300000000 ] - [ -0.0005985700000000, -0.0008315900000000, 0.0045466400000000 ] - [ 0.0001088400000000, -0.0006411000000000, 0.0045952500000000 ] - [ 0.0012363200000000, -0.0001119600000000, 0.0010227700000000 ] - [ -0.0015987300000000, -0.0010576600000000, 0.0001295200000000 ] - [ 0.0003391200000000, 0.0002233600000000, 0.0006262800000000 ] - [ -0.0202505700000000, -0.0200347300000000, -0.0846022900000000 ] - [ 0.0004235800000000, 0.0002505000000000, -0.0025904900000000 ] - [ 0.0001217400000000, -0.0005906000000000, -0.0025842300000000 ] - [ -0.0016523400000000, -0.0004344900000000, 0.0002014800000000 ] - [ 0.0016884500000000, -0.0016944700000000, 0.0003076600000000 ] - [ 0.0002912200000000, -0.0001089900000000, -0.0002892700000000 ] - [ 0.0114246200000000, 0.0023023800000000, 0.0127001100000000 ] - [ 0.0006481800000000, 0.0007561400000000, -0.0010203900000000 ] - [ -0.0065233500000000, 0.0048138900000000, 0.0106289500000000 ] - [ 0.0001061500000000, -0.0006032000000000, 0.0010378200000000 ] - [ 0.0005371900000000, 0.0004085700000000, 0.0013999900000000 ] - [ -0.0003654400000000, -0.0001615600000000, 0.0008775900000000 ] - [ -0.0003893900000000, -0.0003466000000000, 0.0010773700000000 ] - [ 0.0004350500000000, -0.0001693700000000, 0.0009423400000000 ] - [ -0.0000905400000000, 0.0004276200000000, 0.0009769100000000 ] - [ -0.0004584700000000, -0.0001648500000000, -0.0013314500000000 ] - [ 0.0006186300000000, 0.0001081900000000, -0.0011233500000000 ] - [ 0.0002475500000000, 0.0001867600000000, -0.0008355800000000 ] - [ 0.0000277100000000, -0.0001441100000000, -0.0012933900000000 ] - [ -0.0000053500000000, -0.0000966500000000, -0.0009334600000000 ] - [ -0.0053083200000000, -0.0015345100000000, -0.0041668100000000 ] - [ 0.0000390500000000, 0.0001515500000000, 0.0006640700000000 ] - [ -0.0003852400000000, 0.0005429800000000, 0.0001815400000000 ] - [ 0.0000632700000000, -0.0007678800000000, 0.0005517200000000 ] - [ -0.0001479800000000, 0.0002853900000000, 0.0005488000000000 ] - [ -0.0000666900000000, -0.0001924400000000, 0.0005468300000000 ] - [ 0.0001931300000000, -0.0000198500000000, 0.0005687900000000 ] - [ -0.0002068600000000, 0.0000334900000000, 0.0007149400000000 ] - [ 0.0000644300000000, -0.0002287400000000, 0.0007107500000000 ] - [ 0.0001471800000000, 0.0001747700000000, 0.0007597500000000 ] - [ 0.0004555800000000, 0.0000623900000000, 0.0010565400000000 ] - [ -0.0002666700000000, 0.0003646000000000, 0.0010549900000000 ] - [ -0.0001852500000000, -0.0004108200000000, 0.0010502200000000 ] - [ 0.0002178700000000, -0.0004698700000000, 0.0013080700000000 ] - [ 0.0002089300000000, 0.0002905200000000, 0.0009954700000000 ] - [ -0.0005260800000000, 0.0000287700000000, 0.0013262900000000 ] - [ -0.0003446400000000, -0.0005768900000000, 0.0009898400000000 ] - [ 0.0015670900000000, -0.0002776100000000, 0.0022630700000000 ] - [ -0.0008511000000000, 0.0004057600000000, 0.0022613200000000 ] - [ 0.0003286600000000, 0.0007385700000000, 0.0020951600000000 ] - [ -0.0011161000000000, -0.0000703000000000, 0.0021560500000000 ] - [ 0.0000152600000000, 0.0004120800000000, 0.0001222200000000 ] - [ -0.0001534500000000, -0.0001787700000000, 0.0010031900000000 ] - [ 0.0003115800000000, -0.0000883800000000, 0.0011954600000000 ] - [ -0.0001777300000000, 0.0003994200000000, 0.0010131100000000 ] - [ 0.0001845100000000, 0.0002446600000000, 0.0010051600000000 ] - [ -0.0002993600000000, 0.0000501400000000, 0.0009729600000000 ] - [ 0.0001285200000000, -0.0002930100000000, 0.0010238800000000 ] - [ -0.0000842000000000, -0.0000033500000000, 0.0005505100000000 ] - [ 0.0003084300000000, 0.0001333900000000, 0.0005695700000000 ] - [ -0.0002375600000000, 0.0001413600000000, 0.0005504100000000 ] - [ -0.0016483700000000, 0.0021619700000000, 0.0002056000000000 ] - [ 0.0003235500000000, -0.0001353200000000, 0.0003068800000000 ] - [ 0.0005462600000000, -0.0000588700000000, -0.0002898000000000 ] - [ 0.0003662700000000, 0.0000828800000000, 0.0003830900000000 ] - [ 0.0002277300000000, -0.0000819000000000, -0.0000134500000000 ] - [ -0.0004921000000000, 0.0001289400000000, 0.0002430300000000 ] - [ -0.0009069500000000, 0.0018860600000000, -0.0025298300000000 ] - [ -0.0077715900000000, 0.0223602700000000, 0.0027995800000000 ] - [ 0.0017558500000000, 0.0013090200000000, -0.0025279900000000 ] - [ 0.0066433400000000, -0.0135054300000000, 0.0027614500000000 ] - [ -0.0017422300000000, -0.0011001100000000, -0.0025887900000000 ] - [ 0.0009093700000000, -0.0012661800000000, -0.0022430900000000 ] - [ 0.0000717200000000, 0.0004086800000000, 0.0009531700000000 ] - [ -0.0003829300000000, -0.0001568800000000, 0.0009674900000000 ] - [ 0.0003163200000000, -0.0002505300000000, 0.0009717100000000 ] - [ -0.0000757500000000, -0.0001794800000000, 0.0008278700000000 ] - [ 0.0002173100000000, 0.0000452100000000, 0.0006853800000000 ] - [ -0.0002086900000000, 0.0002520900000000, 0.0008551200000000 ] - [ 0.0015390600000000, -0.0014517200000000, 0.0005394300000000 ] - [ -0.0072153100000000, 0.0004160700000000, 0.0200753200000000 ] - [ -0.0008305100000000, -0.0014555400000000, -0.0002274200000000 ] - [ -0.0001232000000000, -0.0000366000000000, 0.0007531800000000 ] - [ 0.0001239800000000, -0.0001504800000000, 0.0003941700000000 ] - [ 0.0018219600000000, 0.0005582000000000, 0.0086184000000000 ] - [ -0.0002115400000000, 0.0002492000000000, 0.0000995400000000 ] - [ 0.0002452700000000, -0.0007820300000000, -0.0001168500000000 ] - [ 0.0004748100000000, 0.0006496900000000, -0.0000823500000000 ] - [ -0.0003443000000000, -0.0002216600000000, 0.0007520200000000 ] - [ 0.0003392400000000, 0.0001406500000000, 0.0003654700000000 ] - [ 0.0005103700000000, 0.0004407500000000, 0.0003048400000000 ] - [ 0.0000481500000000, 0.0000629600000000, -0.0007244500000000 ] - [ -0.0002025800000000, 0.0000613800000000, -0.0006979600000000 ] - [ -0.0000122600000000, -0.0000651600000000, -0.0007214200000000 ] - [ -0.0003006100000000, 0.0000714100000000, -0.0001375100000000 ] - [ 0.0000876900000000, -0.0002301400000000, -0.0001684500000000 ] - [ 0.0002565800000000, 0.0001750300000000, -0.0001614200000000 ] - [ -0.0002727300000000, 0.0002035800000000, -0.0001712600000000 ] - [ -0.0000401200000000, -0.0003397800000000, -0.0001605200000000 ] - [ 0.0003154900000000, 0.0001455700000000, -0.0001774900000000 ] - [ 0.0000435700000000, -0.0000429300000000, -0.0009260700000000 ] - [ -0.0000262400000000, 0.0000274500000000, -0.0009692200000000 ] - [ -0.0000293700000000, -0.0000080700000000, -0.0009140000000000 ] - [ 0.0000476500000000, -0.0000187700000000, -0.0009020300000000 ] - [ -0.0000197600000000, 0.0000419100000000, -0.0008675300000000 ] - [ -0.0000412700000000, -0.0000333000000000, -0.0009214800000000 ] - [ -0.0003021100000000, 0.0000303000000000, -0.0001367000000000 ] - [ 0.0001204400000000, -0.0002385300000000, -0.0001100100000000 ] - [ 0.0002490900000000, 0.0002169500000000, -0.0001189900000000 ] - [ -0.0011620200000000, 0.0002340400000000, -0.0002096500000000 ] - [ 0.0007793300000000, -0.0050515900000000, 0.0004148200000000 ] - [ 0.0006023600000000, 0.0002764100000000, -0.0001409700000000 ] - [ -0.0000152700000000, -0.0001116800000000, -0.0006586600000000 ] - [ 0.0000945500000000, 0.0000158000000000, -0.0004975000000000 ] - [ -0.0000281600000000, -0.0000468700000000, -0.0007874800000000 ] - [ 0.0000254900000000, 0.0012393000000000, 0.0007972300000000 ] - [ 0.0046560500000000, -0.0001612000000000, -0.0168437500000000 ] - [ 0.0007280300000000, 0.0005242300000000, 0.0008766800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000104500000000, -0.0000835100000000, 0.0006826700000000 ] - [ 0.0003401300000000, -0.0008333600000000, 0.0014671300000000 ] - [ -0.0003693100000000, -0.0003977500000000, -0.0041527100000000 ] - [ 0.0000010600000000, -0.0000347500000000, 0.0019969800000000 ] - [ -0.0081642800000000, -0.0152999200000000, -0.0252059700000000 ] - [ 0.0000207500000000, -0.0001171300000000, 0.0017551100000000 ] - [ 0.0000829700000000, 0.0009506000000000, 0.0023170000000000 ] - [ 0.0011361400000000, -0.0054330500000000, 0.0051391800000000 ] - [ 0.0000297600000000, 0.0000339400000000, 0.0015475700000000 ] - [ -0.0015006800000000, 0.0032014200000000, 0.0003614200000000 ] - [ 0.0000005200000000, 0.0000742500000000, 0.0017623300000000 ] - [ 0.0012536400000000, -0.0027511100000000, 0.0005627400000000 ] - [ 0.0000688400000000, 0.0006039800000000, 0.0017807000000000 ] - [ -0.0003329400000000, -0.0002459400000000, 0.0015270100000000 ] - [ 0.0002971100000000, -0.0003466900000000, 0.0015455100000000 ] - [ -0.0020018800000000, -0.0035179500000000, 0.0054719900000000 ] - [ 0.0020903500000000, 0.0002581100000000, 0.0034317700000000 ] - [ 0.0002852400000000, 0.0008953900000000, -0.0001117900000000 ] - [ 0.0000756200000000, 0.0000660800000000, 0.0015474900000000 ] - [ 0.0002620100000000, -0.0000717800000000, 0.0020551600000000 ] - [ -0.0002448400000000, 0.0003595200000000, 0.0024396400000000 ] - [ -0.0002895100000000, -0.0003099500000000, 0.0016291300000000 ] - [ 0.0003808600000000, -0.0001057300000000, 0.0016116600000000 ] - [ -0.0001193200000000, 0.0003958200000000, 0.0016608500000000 ] - [ -0.0128249000000000, 0.0132185200000000, -0.0335220100000000 ] - [ 0.0003147300000000, 0.0007979200000000, -0.0043720100000000 ] - [ 0.0000921400000000, 0.0003821000000000, -0.0044264600000000 ] - [ -0.0014067700000000, -0.0001169800000000, -0.0008663400000000 ] - [ 0.0018823200000000, 0.0010414900000000, 0.0000207500000000 ] - [ -0.0004633400000000, 0.0000273600000000, -0.0004645700000000 ] - [ 0.0196746300000000, 0.0185948800000000, 0.0848181300000000 ] - [ -0.0001718900000000, -0.0004871700000000, 0.0025292800000000 ] - [ -0.0000887200000000, 0.0009651800000000, 0.0025358000000000 ] - [ 0.0015842000000000, 0.0007311300000000, -0.0002793600000000 ] - [ -0.0019020500000000, 0.0014759200000000, -0.0003709100000000 ] - [ 0.0000077300000000, 0.0000182900000000, 0.0002180500000000 ] - [ -0.0113251200000000, -0.0026056300000000, -0.0125927700000000 ] - [ -0.0003262800000000, -0.0006608500000000, 0.0009285700000000 ] - [ 0.0061753200000000, -0.0044641300000000, -0.0106186400000000 ] - [ 0.0000840900000000, 0.0008415400000000, -0.0011537500000000 ] - [ -0.0008346500000000, -0.0003641400000000, -0.0015087400000000 ] - [ 0.0004769500000000, -0.0001180200000000, -0.0009860900000000 ] - [ 0.0001992500000000, 0.0002520500000000, -0.0009311000000000 ] - [ -0.0002605000000000, 0.0000567000000000, -0.0008012900000000 ] - [ 0.0001023500000000, -0.0002179300000000, -0.0008297000000000 ] - [ 0.0004308800000000, 0.0003784500000000, 0.0014924400000000 ] - [ -0.0007870200000000, -0.0002381000000000, 0.0012831700000000 ] - [ -0.0000516900000000, -0.0002736600000000, 0.0009867000000000 ] - [ 0.0000257400000000, -0.0004252000000000, 0.0017908300000000 ] - [ 0.0004777500000000, 0.0004258400000000, 0.0014439400000000 ] - [ 0.0049080800000000, 0.0017830200000000, 0.0046192300000000 ] - [ 0.0005513900000000, 0.0000997000000000, -0.0002009700000000 ] - [ -0.0001136600000000, -0.0001763100000000, 0.0002866600000000 ] - [ -0.0001376100000000, 0.0001395300000000, -0.0000813100000000 ] - [ -0.0001432200000000, -0.0003841400000000, -0.0006305500000000 ] - [ 0.0002988400000000, -0.0000122400000000, -0.0006278100000000 ] - [ -0.0001419200000000, 0.0003213500000000, -0.0006469500000000 ] - [ 0.0001252800000000, 0.0002803700000000, -0.0007658300000000 ] - [ -0.0003006400000000, 0.0000104100000000, -0.0007563400000000 ] - [ 0.0001671300000000, -0.0002612300000000, -0.0008090100000000 ] - [ -0.0005482100000000, -0.0003396600000000, -0.0011581500000000 ] - [ 0.0005498900000000, -0.0003083900000000, -0.0011530100000000 ] - [ -0.0000096200000000, 0.0006325900000000, -0.0011527600000000 ] - [ 0.0000148400000000, 0.0007107100000000, -0.0014192300000000 ] - [ -0.0005342200000000, -0.0002061700000000, -0.0011007100000000 ] - [ 0.0006180000000000, -0.0003466500000000, -0.0014324600000000 ] - [ 0.0001905400000000, 0.0004919700000000, -0.0008425900000000 ] - [ -0.0014333300000000, 0.0001949900000000, -0.0021375100000000 ] - [ 0.0008626800000000, -0.0002286700000000, -0.0021332000000000 ] - [ -0.0003330200000000, -0.0005674800000000, -0.0019567600000000 ] - [ 0.0009533300000000, -0.0000186200000000, -0.0019975900000000 ] - [ 0.0001267400000000, -0.0004942900000000, 0.0000124400000000 ] - [ 0.0001096300000000, -0.0003900100000000, -0.0005412100000000 ] - [ 0.0002048900000000, 0.0003291600000000, -0.0007228800000000 ] - [ -0.0002794100000000, -0.0000737900000000, -0.0005495100000000 ] - [ 0.0003370200000000, -0.0000059400000000, -0.0005142900000000 ] - [ -0.0001632500000000, 0.0002721900000000, -0.0004811700000000 ] - [ -0.0001750300000000, -0.0002788900000000, -0.0005242100000000 ] - [ -0.0002184500000000, -0.0001003200000000, -0.0006329300000000 ] - [ -0.0000724000000000, -0.0003507300000000, -0.0006503800000000 ] - [ 0.0002973800000000, 0.0001706300000000, -0.0006281800000000 ] - [ 0.0015878100000000, -0.0018967000000000, -0.0002688400000000 ] - [ -0.0005442600000000, -0.0000575400000000, -0.0003653300000000 ] - [ -0.0002593200000000, -0.0000307500000000, 0.0002236400000000 ] - [ -0.0004587200000000, -0.0003814200000000, -0.0004743000000000 ] - [ 0.0000740100000000, 0.0001460900000000, -0.0000751900000000 ] - [ 0.0002852800000000, 0.0001006600000000, -0.0003352300000000 ] - [ 0.0010891300000000, -0.0016509100000000, 0.0024312600000000 ] - [ 0.0074693100000000, -0.0224996200000000, -0.0028567900000000 ] - [ -0.0016641000000000, -0.0015752200000000, 0.0024343400000000 ] - [ -0.0067302200000000, 0.0133504600000000, -0.0026756600000000 ] - [ 0.0018433100000000, 0.0010243800000000, 0.0027359300000000 ] - [ -0.0008926800000000, 0.0014168300000000, 0.0023996500000000 ] - [ -0.0001008400000000, -0.0002829900000000, -0.0008047600000000 ] - [ 0.0002899500000000, 0.0000691400000000, -0.0008187100000000 ] - [ -0.0002001300000000, 0.0002128700000000, -0.0008294200000000 ] - [ 0.0001542100000000, -0.0004532400000000, -0.0003523700000000 ] - [ 0.0002939900000000, 0.0003272600000000, -0.0002012200000000 ] - [ -0.0003563900000000, -0.0000010700000000, -0.0003820700000000 ] - [ -0.0010831800000000, 0.0017876800000000, -0.0000731600000000 ] - [ 0.0069303400000000, -0.0001531000000000, -0.0201398200000000 ] - [ 0.0008922700000000, 0.0009062000000000, 0.0007047000000000 ] - [ -0.0005293400000000, 0.0003040600000000, -0.0007504000000000 ] - [ -0.0000297700000000, -0.0005573500000000, -0.0003942600000000 ] - [ -0.0013942300000000, -0.0001187500000000, -0.0085996700000000 ] - [ -0.0003557800000000, 0.0001950500000000, -0.0000922700000000 ] - [ -0.0003522700000000, 0.0000832200000000, 0.0001260700000000 ] - [ 0.0001893300000000, -0.0003838900000000, 0.0000898200000000 ] - [ 0.0002837100000000, -0.0000790900000000, -0.0013808100000000 ] - [ -0.0000515900000000, -0.0000432800000000, -0.0010010100000000 ] - [ -0.0007337700000000, -0.0002244100000000, -0.0009206600000000 ] - [ 0.0001829200000000, 0.0001531500000000, 0.0001038100000000 ] - [ -0.0001009100000000, 0.0000306700000000, 0.0000785100000000 ] - [ 0.0000790600000000, -0.0002413700000000, 0.0000947200000000 ] - [ -0.0003704300000000, 0.0001875100000000, 0.0001462600000000 ] - [ 0.0000244900000000, -0.0004764000000000, 0.0001772700000000 ] - [ 0.0002967300000000, 0.0002739800000000, 0.0001715200000000 ] - [ -0.0002836700000000, 0.0002292900000000, 0.0001764500000000 ] - [ -0.0000563400000000, -0.0003571900000000, 0.0001656100000000 ] - [ 0.0003366300000000, 0.0001188900000000, 0.0001824000000000 ] - [ -0.0001138900000000, -0.0002669100000000, 0.0003013400000000 ] - [ 0.0003267800000000, 0.0000675000000000, 0.0003408700000000 ] - [ -0.0002050900000000, 0.0002243800000000, 0.0002918500000000 ] - [ 0.0001857800000000, 0.0002237500000000, 0.0002682700000000 ] - [ -0.0002758300000000, 0.0000593100000000, 0.0002361500000000 ] - [ 0.0000991500000000, -0.0002686200000000, 0.0002827800000000 ] - [ -0.0003635600000000, 0.0002356200000000, 0.0001423500000000 ] - [ -0.0000169800000000, -0.0004643000000000, 0.0001166400000000 ] - [ 0.0003031800000000, 0.0002243200000000, 0.0001274700000000 ] - [ 0.0006092000000000, 0.0002164800000000, 0.0002194600000000 ] - [ -0.0008957800000000, 0.0044062200000000, -0.0004206000000000 ] - [ 0.0000594200000000, -0.0000254300000000, 0.0001517600000000 ] - [ -0.0000531700000000, -0.0001923900000000, 0.0000272900000000 ] - [ 0.0002014900000000, 0.0000779300000000, -0.0001358300000000 ] - [ -0.0002036100000000, 0.0002615500000000, 0.0001631700000000 ] - [ 0.0002083000000000, -0.0010280300000000, -0.0014301700000000 ] - [ -0.0050429700000000, 0.0002148800000000, 0.0163668500000000 ] - [ -0.0006655800000000, -0.0008385500000000, -0.0015170300000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000626600000000, 0.0001021900000000, -0.0012641300000000 ] - [ -0.0119005700000000, 0.0015904900000000, -0.0029677800000000 ] - [ -0.0023410100000000, 0.0013686700000000, 0.0016475200000000 ] - [ -0.0005610000000000, 0.0003322200000000, -0.0013266600000000 ] - [ 0.0150113400000000, -0.0117216800000000, 0.0110980200000000 ] - [ 0.0000364700000000, -0.0000198500000000, -0.0013516200000000 ] - [ 0.0059316900000000, -0.0043287000000000, -0.0004387100000000 ] - [ 0.0000133100000000, 0.0004146000000000, -0.0016060900000000 ] - [ 0.0002154200000000, -0.0005174800000000, -0.0011808600000000 ] - [ 0.0002653500000000, -0.0012643600000000, -0.0020493300000000 ] - [ 0.0000207600000000, -0.0000297700000000, -0.0012699000000000 ] - [ 0.0005492000000000, -0.0021190600000000, 0.0048250000000000 ] - [ -0.0010410000000000, -0.0014235000000000, -0.0024309200000000 ] - [ 0.0007563100000000, 0.0008191800000000, -0.0019711700000000 ] - [ 0.0001195800000000, -0.0002902700000000, 0.0004998400000000 ] - [ -0.0079257600000000, -0.0025479600000000, 0.0135203500000000 ] - [ 0.1046806500000000, 0.0396845200000000, 0.0872159300000000 ] - [ -0.0002021700000000, 0.0044888800000000, 0.0070236900000000 ] - [ 0.0000204300000000, -0.0000324200000000, -0.0010402500000000 ] - [ -0.0000652800000000, 0.0000485400000000, -0.0010571800000000 ] - [ 0.0000253000000000, -0.0000663500000000, -0.0010830400000000 ] - [ 0.0000170900000000, -0.0001071200000000, -0.0009974700000000 ] - [ -0.0001212500000000, 0.0001232900000000, -0.0010186900000000 ] - [ 0.0000305800000000, 0.0000384900000000, -0.0010030600000000 ] - [ 0.0009657900000000, -0.0083413500000000, -0.0033288300000000 ] - [ 0.0008165400000000, -0.0000816400000000, 0.0021389700000000 ] - [ -0.0012630500000000, 0.0012183700000000, -0.0005101700000000 ] - [ 0.0004011000000000, 0.0002665700000000, -0.0005647800000000 ] - [ -0.0007069800000000, -0.0000121400000000, -0.0011654200000000 ] - [ 0.0000953600000000, -0.0002846500000000, -0.0003486400000000 ] - [ 0.0053685500000000, 0.0061749100000000, 0.0112538300000000 ] - [ -0.0042323200000000, -0.0011345100000000, -0.0008404700000000 ] - [ 0.0004973200000000, -0.0008516700000000, 0.0003419900000000 ] - [ 0.0083611500000000, 0.0009016400000000, -0.0020707000000000 ] - [ 0.0284586700000000, -0.0155490000000000, 0.0157996000000000 ] - [ 0.0013239200000000, -0.0042574900000000, -0.0017564500000000 ] - [ -0.1468319900000000, 0.0030181400000000, -0.1282435900000000 ] - [ 0.0006190600000000, -0.0085064600000000, -0.0055250900000000 ] - [ 0.0186298100000000, -0.0019743700000000, -0.0058190100000000 ] - [ 0.0009454300000000, 0.0005949100000000, -0.0015119200000000 ] - [ 0.0038302900000000, 0.0008266100000000, 0.0043753200000000 ] - [ -0.0002682300000000, -0.0018157200000000, 0.0023584600000000 ] - [ -0.0003109600000000, -0.0004587300000000, 0.0014703600000000 ] - [ 0.0005966500000000, -0.0002645900000000, 0.0010483700000000 ] - [ 0.0002005800000000, -0.0001242700000000, -0.0000280700000000 ] - [ -0.0004325000000000, -0.0002059400000000, -0.0001788700000000 ] - [ 0.0001216500000000, -0.0000772600000000, 0.0003441700000000 ] - [ 0.0004868500000000, 0.0000587700000000, -0.0000674600000000 ] - [ 0.0037181000000000, -0.0008598000000000, -0.0049275200000000 ] - [ 0.0003692500000000, -0.0007887400000000, -0.0004757100000000 ] - [ 0.0022618900000000, 0.0006219700000000, 0.0001297400000000 ] - [ 0.0005505900000000, 0.0006907300000000, -0.0008512500000000 ] - [ 0.0011806500000000, 0.0001998400000000, -0.0008915800000000 ] - [ -0.0022376700000000, -0.0024477700000000, -0.0006734100000000 ] - [ -0.0001757700000000, 0.0010886100000000, 0.0003758500000000 ] - [ -0.0003336600000000, -0.0007171500000000, 0.0001450900000000 ] - [ -0.0003283300000000, 0.0000854700000000, -0.0001720600000000 ] - [ -0.0001462900000000, 0.0001185600000000, 0.0005360700000000 ] - [ 0.0000503600000000, -0.0001951800000000, 0.0003782600000000 ] - [ 0.0001201800000000, 0.0000540300000000, 0.0005475000000000 ] - [ 0.0004340100000000, 0.0001069100000000, 0.0008881600000000 ] - [ -0.0002259300000000, 0.0002074200000000, 0.0006699900000000 ] - [ -0.0002216600000000, -0.0000790800000000, 0.0006068600000000 ] - [ 0.0001831900000000, -0.0002486500000000, 0.0007615400000000 ] - [ 0.0001321400000000, 0.0002896200000000, 0.0007496000000000 ] - [ -0.0003305000000000, -0.0000305600000000, 0.0007737500000000 ] - [ -0.0002747900000000, -0.0002633900000000, 0.0007528300000000 ] - [ 0.0004378500000000, -0.0001316000000000, 0.0008688400000000 ] - [ -0.0001438100000000, 0.0003596200000000, 0.0008394800000000 ] - [ -0.0023331400000000, -0.0023392200000000, -0.0045752800000000 ] - [ -0.0203133300000000, -0.0037346100000000, 0.0047268000000000 ] - [ -0.0023099300000000, 0.0020021700000000, -0.0020227200000000 ] - [ -0.0000430000000000, -0.0004688200000000, -0.0001112700000000 ] - [ -0.0005051200000000, -0.0001519200000000, 0.0014695300000000 ] - [ -0.0004732200000000, 0.0008473200000000, 0.0011609100000000 ] - [ 0.0001789200000000, 0.0002011900000000, 0.0008775200000000 ] - [ -0.0002284200000000, 0.0000696800000000, 0.0007706800000000 ] - [ 0.0001374600000000, -0.0003332900000000, 0.0007840700000000 ] - [ -0.0001249700000000, 0.0000585300000000, 0.0004595100000000 ] - [ 0.0000430600000000, -0.0001564500000000, 0.0004545500000000 ] - [ 0.0000947100000000, 0.0000979300000000, 0.0004560300000000 ] - [ -0.0006799300000000, 0.0001641000000000, 0.0005930700000000 ] - [ 0.0002153700000000, -0.0000961500000000, 0.0006431500000000 ] - [ 0.0002817700000000, 0.0002804300000000, 0.0003846100000000 ] - [ 0.0004317200000000, 0.0000113500000000, 0.0007614100000000 ] - [ -0.0000376000000000, 0.0001830900000000, 0.0005000200000000 ] - [ -0.0001960800000000, -0.0002206400000000, 0.0005711800000000 ] - [ -0.0000620700000000, 0.0000097400000000, 0.0004827800000000 ] - [ 0.0009919200000000, 0.0024664500000000, 0.0024686100000000 ] - [ -0.0002818700000000, -0.0000615100000000, 0.0000710800000000 ] - [ 0.0014534000000000, 0.0050950600000000, -0.0006303800000000 ] - [ -0.0000422100000000, 0.0016300600000000, -0.0016156200000000 ] - [ 0.0002334200000000, -0.0006101800000000, -0.0010130600000000 ] - [ 0.0000600300000000, 0.0003380500000000, 0.0007266200000000 ] - [ -0.0003132400000000, -0.0001148200000000, 0.0007624100000000 ] - [ 0.0002312500000000, -0.0002199300000000, 0.0007361600000000 ] - [ -0.0000686000000000, -0.0003170600000000, 0.0008012900000000 ] - [ 0.0002960200000000, 0.0001163700000000, 0.0007484700000000 ] - [ -0.0002407900000000, 0.0002218900000000, 0.0007805500000000 ] - [ 0.0003278300000000, 0.0001021700000000, 0.0008893300000000 ] - [ -0.0007782400000000, -0.0000598300000000, 0.0018484600000000 ] - [ 0.0000305800000000, -0.0003561000000000, 0.0006010500000000 ] - [ 0.0012507500000000, -0.0016557300000000, 0.0018828200000000 ] - [ 0.0004212300000000, 0.0005271600000000, 0.0002007500000000 ] - [ -0.0021547000000000, -0.0003100400000000, 0.0005087800000000 ] - [ -0.0007982500000000, -0.0000684600000000, 0.0002955200000000 ] - [ -0.0015291100000000, 0.0006936300000000, 0.0007738500000000 ] - [ 0.0035719700000000, 0.0037191300000000, -0.0006441200000000 ] - [ -0.0020036600000000, 0.0006607400000000, 0.0029214500000000 ] - [ -0.0001927400000000, 0.0004059900000000, 0.0004130000000000 ] - [ -0.0009999200000000, -0.0002264600000000, -0.0001086200000000 ] - [ 0.0003597500000000, 0.0000472100000000, 0.0002227500000000 ] - [ -0.0008655600000000, -0.0004659500000000, -0.0001392300000000 ] - [ -0.0001497300000000, -0.0000833400000000, -0.0001137600000000 ] - [ -0.0005247300000000, 0.0004508200000000, 0.0000338100000000 ] - [ 0.0004634600000000, 0.0001086100000000, -0.0000511200000000 ] - [ 0.0003241500000000, -0.0000107300000000, -0.0002755600000000 ] - [ -0.0002447400000000, 0.0002110000000000, -0.0001322500000000 ] - [ -0.0000487100000000, -0.0003566000000000, -0.0001013000000000 ] - [ 0.0003042400000000, 0.0001444400000000, -0.0001175900000000 ] - [ -0.0000236200000000, -0.0002664800000000, -0.0005406100000000 ] - [ -0.0000731300000000, 0.0000926500000000, -0.0008605100000000 ] - [ 0.0001078800000000, -0.0000347900000000, -0.0007925200000000 ] - [ 0.0000504000000000, 0.0000084500000000, -0.0007596300000000 ] - [ -0.0000537100000000, 0.0000607600000000, -0.0007363600000000 ] - [ -0.0000096900000000, -0.0000612000000000, -0.0007359500000000 ] - [ -0.0003334300000000, 0.0001373000000000, -0.0001197600000000 ] - [ 0.0000509200000000, -0.0003481700000000, -0.0001102100000000 ] - [ 0.0002741200000000, 0.0002189800000000, -0.0001090600000000 ] - [ -0.0004507900000000, 0.0002227600000000, -0.0001471500000000 ] - [ 0.0000922900000000, -0.0006597400000000, -0.0002101400000000 ] - [ 0.0003114100000000, 0.0000904300000000, -0.0000875200000000 ] - [ 0.0000235500000000, -0.0000600600000000, -0.0007699600000000 ] - [ 0.0000616300000000, 0.0000357900000000, -0.0006916900000000 ] - [ -0.0000557700000000, 0.0000111400000000, -0.0007497000000000 ] - [ 0.0000618300000000, 0.0001618700000000, -0.0007555700000000 ] - [ 0.0005929200000000, 0.0002141700000000, -0.0023995300000000 ] - [ 0.0000485600000000, 0.0000061300000000, -0.0005319500000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000537300000000, -0.0000976300000000, 0.0010262800000000 ] - [ 0.0118623200000000, -0.0015768700000000, 0.0026885300000000 ] - [ 0.0023333400000000, -0.0013577200000000, -0.0014660400000000 ] - [ 0.0005510300000000, -0.0003231100000000, 0.0014896000000000 ] - [ -0.0153774200000000, 0.0125462600000000, -0.0120745700000000 ] - [ -0.0000389300000000, 0.0000206300000000, 0.0011487700000000 ] - [ -0.0059802700000000, 0.0043469100000000, 0.0006550700000000 ] - [ -0.0000235000000000, -0.0004208000000000, 0.0018159700000000 ] - [ -0.0002102200000000, 0.0005163300000000, 0.0009248500000000 ] - [ -0.0002538400000000, 0.0012619800000000, 0.0017868900000000 ] - [ -0.0000189800000000, 0.0000275200000000, 0.0014375200000000 ] - [ -0.0005454400000000, 0.0021100900000000, -0.0046391300000000 ] - [ 0.0011665100000000, 0.0016745600000000, 0.0025990700000000 ] - [ -0.0010212500000000, -0.0008484100000000, 0.0021362800000000 ] - [ 0.0000415600000000, 0.0000615500000000, -0.0003344900000000 ] - [ 0.0078071600000000, 0.0022721200000000, -0.0133748200000000 ] - [ -0.1019949600000000, -0.0384249500000000, -0.0828163000000000 ] - [ 0.0000639900000000, -0.0042099200000000, -0.0067900600000000 ] - [ 0.0001008800000000, 0.0002911700000000, 0.0012124400000000 ] - [ -0.0002127300000000, -0.0000754700000000, 0.0012313100000000 ] - [ 0.0001452600000000, -0.0001690700000000, 0.0012543100000000 ] - [ -0.0001773500000000, -0.0001298700000000, 0.0011763900000000 ] - [ 0.0004135400000000, -0.0001540600000000, 0.0011948700000000 ] - [ -0.0001483200000000, 0.0002163600000000, 0.0011822400000000 ] - [ -0.0008622200000000, 0.0086504600000000, 0.0035361700000000 ] - [ -0.0010507100000000, 0.0000917800000000, -0.0019427500000000 ] - [ 0.0014381300000000, -0.0014754700000000, 0.0007060300000000 ] - [ -0.0005614600000000, -0.0005012400000000, 0.0007360200000000 ] - [ 0.0009915200000000, -0.0000115600000000, 0.0013359000000000 ] - [ -0.0002134300000000, 0.0005333100000000, 0.0005201800000000 ] - [ -0.0057736900000000, -0.0063390700000000, -0.0114991400000000 ] - [ 0.0044399000000000, 0.0008184500000000, 0.0008421600000000 ] - [ -0.0004129800000000, 0.0011696800000000, -0.0004010700000000 ] - [ -0.0084898800000000, -0.0005851500000000, 0.0019938900000000 ] - [ -0.0281364000000000, 0.0150776200000000, -0.0154307100000000 ] - [ -0.0010162300000000, 0.0041149200000000, 0.0016667300000000 ] - [ 0.1446062200000000, -0.0049932000000000, 0.1244676600000000 ] - [ -0.0002259000000000, 0.0085292800000000, 0.0054008500000000 ] - [ -0.0191938200000000, 0.0023385900000000, 0.0057168700000000 ] - [ -0.0007522600000000, -0.0003650500000000, 0.0014120500000000 ] - [ -0.0041303400000000, -0.0007636600000000, -0.0044595900000000 ] - [ 0.0003668800000000, 0.0015151700000000, -0.0024341800000000 ] - [ 0.0001072700000000, 0.0003746400000000, -0.0013203400000000 ] - [ -0.0004280200000000, 0.0001378400000000, -0.0009047700000000 ] - [ -0.0001721400000000, 0.0003381700000000, 0.0001771800000000 ] - [ 0.0004166800000000, 0.0004218300000000, 0.0003321900000000 ] - [ -0.0003005200000000, -0.0000436800000000, -0.0001894200000000 ] - [ -0.0002989100000000, -0.0001528600000000, 0.0002128400000000 ] - [ -0.0036309500000000, 0.0002739300000000, 0.0053617500000000 ] - [ 0.0001028700000000, 0.0011088200000000, 0.0009731000000000 ] - [ -0.0027725300000000, -0.0003858100000000, 0.0003518700000000 ] - [ 0.0000307300000000, -0.0004386300000000, 0.0013275200000000 ] - [ -0.0016852900000000, 0.0001688200000000, 0.0013677500000000 ] - [ 0.0021668100000000, 0.0018296400000000, 0.0011491600000000 ] - [ -0.0001197900000000, -0.0011790600000000, -0.0004534000000000 ] - [ 0.0005587200000000, 0.0005072000000000, -0.0002235000000000 ] - [ 0.0003889500000000, 0.0002158800000000, 0.0000981800000000 ] - [ 0.0000650000000000, 0.0001994200000000, -0.0005939700000000 ] - [ -0.0002907100000000, -0.0000263900000000, -0.0004296200000000 ] - [ 0.0001987900000000, -0.0001418300000000, -0.0006027700000000 ] - [ -0.0005239600000000, -0.0003840900000000, -0.0009855400000000 ] - [ 0.0005084800000000, -0.0001482200000000, -0.0007643400000000 ] - [ 0.0000250700000000, 0.0002978400000000, -0.0007051000000000 ] - [ 0.0000608800000000, 0.0004850400000000, -0.0008582300000000 ] - [ -0.0004610500000000, -0.0001964400000000, -0.0008463600000000 ] - [ 0.0004139000000000, -0.0002949900000000, -0.0008664400000000 ] - [ 0.0001098700000000, 0.0001899500000000, -0.0006080400000000 ] - [ -0.0002953200000000, 0.0000305000000000, -0.0007301500000000 ] - [ 0.0001615800000000, -0.0001811500000000, -0.0006928200000000 ] - [ 0.0023611300000000, 0.0025470800000000, 0.0047625700000000 ] - [ 0.0200187700000000, 0.0035641300000000, -0.0046641000000000 ] - [ 0.0024521100000000, -0.0020974200000000, 0.0021639900000000 ] - [ 0.0000038000000000, -0.0001039500000000, 0.0005752400000000 ] - [ 0.0010328600000000, 0.0004007900000000, -0.0009978900000000 ] - [ 0.0000103500000000, -0.0005289500000000, -0.0007104100000000 ] - [ 0.0003243400000000, 0.0000435100000000, -0.0003703400000000 ] - [ -0.0002301000000000, 0.0002339200000000, -0.0002626000000000 ] - [ -0.0001698900000000, -0.0002259800000000, -0.0002679300000000 ] - [ -0.0001785300000000, -0.0001612700000000, -0.0005431200000000 ] - [ 0.0001968900000000, -0.0000577400000000, -0.0005354500000000 ] - [ -0.0000383000000000, 0.0002158900000000, -0.0005339000000000 ] - [ 0.0006106900000000, 0.0001298700000000, -0.0006674100000000 ] - [ -0.0004391400000000, -0.0001064600000000, -0.0007102900000000 ] - [ 0.0000087000000000, -0.0003663000000000, -0.0004565300000000 ] - [ -0.0005299900000000, -0.0003102000000000, -0.0008611300000000 ] - [ 0.0003423600000000, -0.0001214400000000, -0.0005964800000000 ] - [ -0.0000134400000000, 0.0004580100000000, -0.0006703500000000 ] - [ 0.0002511600000000, 0.0002141900000000, -0.0005948700000000 ] - [ -0.0012731700000000, -0.0024150900000000, -0.0025781500000000 ] - [ 0.0003556600000000, -0.0002132300000000, -0.0001628300000000 ] - [ -0.0015827500000000, -0.0051724500000000, 0.0007741000000000 ] - [ 0.0001185100000000, -0.0017169300000000, 0.0017448800000000 ] - [ -0.0002066700000000, 0.0007450400000000, 0.0011579200000000 ] - [ -0.0000836400000000, -0.0002081300000000, -0.0005709700000000 ] - [ 0.0002131700000000, 0.0000292400000000, -0.0006051400000000 ] - [ -0.0001133600000000, 0.0001755800000000, -0.0005858800000000 ] - [ 0.0001445800000000, -0.0003150500000000, -0.0003252800000000 ] - [ 0.0002163000000000, 0.0002539000000000, -0.0002642400000000 ] - [ -0.0003231800000000, 0.0000320100000000, -0.0003068400000000 ] - [ 0.0001256900000000, 0.0002264500000000, -0.0004100700000000 ] - [ 0.0002760100000000, 0.0002752500000000, -0.0013726200000000 ] - [ 0.0000372400000000, -0.0002015400000000, -0.0001018100000000 ] - [ -0.0018640900000000, 0.0019141900000000, -0.0018872400000000 ] - [ -0.0003268000000000, -0.0012259300000000, -0.0001993300000000 ] - [ 0.0027103700000000, 0.0007432400000000, -0.0005059400000000 ] - [ 0.0002338500000000, 0.0005164400000000, -0.0002893200000000 ] - [ 0.0014274300000000, -0.0014105500000000, -0.0007697200000000 ] - [ -0.0028799300000000, -0.0034578000000000, 0.0006661500000000 ] - [ 0.0019752100000000, -0.0009578500000000, -0.0035497900000000 ] - [ 0.0004838400000000, -0.0002997100000000, -0.0010472000000000 ] - [ 0.0007648500000000, 0.0004366500000000, -0.0005094900000000 ] - [ -0.0001309900000000, 0.0001679400000000, -0.0008477300000000 ] - [ 0.0005601800000000, 0.0005569500000000, -0.0004840600000000 ] - [ 0.0002201800000000, -0.0002198000000000, -0.0005104600000000 ] - [ -0.0001475700000000, -0.0001906200000000, -0.0000279300000000 ] - [ -0.0003541200000000, -0.0008205300000000, 0.0000562000000000 ] - [ 0.0002375300000000, 0.0004623900000000, 0.0002822700000000 ] - [ -0.0003126300000000, 0.0002219200000000, 0.0001365500000000 ] - [ -0.0000473700000000, -0.0003404400000000, 0.0001057300000000 ] - [ 0.0003486100000000, 0.0001210900000000, 0.0001213600000000 ] - [ -0.0000469700000000, -0.0000431700000000, -0.0000861900000000 ] - [ 0.0003734700000000, 0.0000013100000000, 0.0002332400000000 ] - [ -0.0003452400000000, 0.0002517100000000, 0.0001716300000000 ] - [ 0.0001819000000000, 0.0001962300000000, 0.0001237600000000 ] - [ -0.0002408900000000, 0.0000393400000000, 0.0001032300000000 ] - [ 0.0000680900000000, -0.0002395300000000, 0.0000949200000000 ] - [ -0.0003322400000000, 0.0001273900000000, 0.0001244100000000 ] - [ 0.0000534500000000, -0.0003543000000000, 0.0001157600000000 ] - [ 0.0002789900000000, 0.0002224400000000, 0.0001163700000000 ] - [ -0.0001100500000000, 0.0002294000000000, 0.0001554000000000 ] - [ -0.0002035300000000, -0.0000475100000000, 0.0002190500000000 ] - [ 0.0003610100000000, 0.0001704100000000, 0.0000947400000000 ] - [ -0.0000927300000000, -0.0002448700000000, 0.0001409000000000 ] - [ 0.0002350400000000, 0.0000578300000000, 0.0000602200000000 ] - [ -0.0001755900000000, 0.0002031100000000, 0.0001260000000000 ] - [ 0.0001688400000000, 0.0000545600000000, 0.0001314500000000 ] - [ -0.0009042900000000, -0.0001216600000000, 0.0017849200000000 ] - [ 0.0000181000000000, -0.0003118200000000, -0.0001107000000000 ]- atom: 37 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0000493700000000, 0.0000418100000000, 0.0000306800000000 ] - [ 0.0085852800000000, -0.0017260900000000, 0.0033992700000000 ] - [ 0.0015403400000000, -0.0013395400000000, -0.0009841300000000 ] - [ 0.0002518000000000, 0.0000115400000000, 0.0003594200000000 ] - [ -0.0255144300000000, 0.0406815000000000, -0.0247053900000000 ] - [ -0.0000161800000000, 0.0000261500000000, 0.0001398700000000 ] - [ -0.0023361000000000, 0.0024868400000000, -0.0008710200000000 ] - [ 0.0001098900000000, 0.0001830800000000, 0.0006860900000000 ] - [ -0.0002290100000000, 0.0000354400000000, 0.0001404500000000 ] - [ 0.0000276400000000, -0.0012247500000000, 0.0002693700000000 ] - [ -0.0000176300000000, -0.0000258600000000, 0.0003265700000000 ] - [ -0.0009730500000000, -0.0028250500000000, -0.0008226000000000 ] - [ 0.0005758900000000, 0.0003205500000000, 0.0004672900000000 ] - [ -0.0006774800000000, 0.0001932700000000, 0.0013890000000000 ] - [ -0.0000445200000000, -0.0000660500000000, -0.0003244600000000 ] - [ 0.0024068200000000, 0.0047715200000000, -0.0063845700000000 ] - [ -0.0123709700000000, 0.0293381000000000, 0.0009806400000000 ] - [ 0.0024899100000000, -0.0051979100000000, -0.0095574200000000 ] - [ 0.0000462300000000, 0.0000929700000000, 0.0003416200000000 ] - [ -0.0001427100000000, -0.0000131600000000, 0.0003250800000000 ] - [ 0.0000716000000000, -0.0000780800000000, 0.0003281100000000 ] - [ -0.0000965300000000, -0.0001167700000000, 0.0002734200000000 ] - [ 0.0002297200000000, -0.0000856700000000, 0.0002991800000000 ] - [ -0.0000934500000000, 0.0001489100000000, 0.0003295000000000 ] - [ -0.0047883100000000, 0.0040064000000000, -0.0020232900000000 ] - [ -0.0039005000000000, -0.0032172400000000, -0.0005242900000000 ] - [ 0.0012801200000000, -0.0015546700000000, 0.0007846200000000 ] - [ -0.0001654100000000, -0.0004257200000000, -0.0000375000000000 ] - [ -0.0000452300000000, -0.0000708800000000, -0.0000015900000000 ] - [ -0.0003100700000000, 0.0006093200000000, 0.0001461800000000 ] - [ -0.0008940700000000, -0.0047550300000000, -0.0036413300000000 ] - [ 0.0054896400000000, 0.0046811700000000, -0.0064077800000000 ] - [ -0.0011755600000000, 0.0006940900000000, -0.0008861900000000 ] - [ -0.0045828400000000, -0.0011800300000000, 0.0009679800000000 ] - [ -0.0354519900000000, 0.0037410400000000, -0.0230768800000000 ] - [ -0.0002590100000000, 0.0062613100000000, 0.0020805700000000 ] - [ 0.0771666700000000, -0.0915599400000000, 0.0602384000000000 ] - [ -0.0053982900000000, 0.0188934300000000, 0.0069252800000000 ] - [ -0.0136310400000000, -0.0004238000000000, 0.0032952600000000 ] - [ -0.0000392800000000, -0.0001445000000000, 0.0007931600000000 ] - [ -0.0010385500000000, -0.0012464300000000, -0.0015744300000000 ] - [ 0.0001378800000000, 0.0013379800000000, -0.0018687900000000 ] - [ -0.0001252900000000, 0.0000481300000000, -0.0002216500000000 ] - [ -0.0001549400000000, -0.0000842100000000, -0.0004010700000000 ] - [ -0.0000712500000000, 0.0002464900000000, 0.0002564700000000 ] - [ -0.0000331900000000, 0.0004500100000000, 0.0005813700000000 ] - [ -0.0000133300000000, 0.0000514600000000, -0.0000385100000000 ] - [ -0.0000246100000000, -0.0003627000000000, 0.0004594800000000 ] - [ -0.0033777000000000, -0.0006902000000000, 0.0037122400000000 ] - [ -0.0001620900000000, 0.0013418400000000, 0.0000149500000000 ] - [ -0.0011363600000000, -0.0001416200000000, 0.0000303300000000 ] - [ 0.0009150800000000, 0.0002853700000000, 0.0003839800000000 ] - [ -0.0003098000000000, 0.0006646500000000, 0.0006836200000000 ] - [ 0.0004387200000000, 0.0018332600000000, -0.0005516000000000 ] - [ -0.0001307200000000, -0.0004897800000000, -0.0000487200000000 ] - [ 0.0003192900000000, 0.0001939100000000, -0.0004279800000000 ] - [ 0.0003208700000000, 0.0001603900000000, 0.0000210400000000 ] - [ -0.0000176300000000, 0.0001685100000000, -0.0001342000000000 ] - [ -0.0001673800000000, -0.0000865800000000, -0.0000579600000000 ] - [ 0.0001648000000000, -0.0000826200000000, -0.0001549000000000 ] - [ -0.0001477900000000, -0.0001548200000000, -0.0002535900000000 ] - [ 0.0002578900000000, -0.0000083100000000, -0.0002279900000000 ] - [ -0.0000600100000000, 0.0001300200000000, -0.0001430000000000 ] - [ 0.0001090400000000, 0.0001837800000000, -0.0002160700000000 ] - [ -0.0002205700000000, 0.0000043900000000, -0.0002105400000000 ] - [ 0.0001156200000000, -0.0001964600000000, -0.0002074400000000 ] - [ -0.0000534200000000, 0.0000714800000000, -0.0001525100000000 ] - [ -0.0000066800000000, -0.0000599800000000, -0.0000992300000000 ] - [ 0.0000604000000000, -0.0000296800000000, -0.0001490000000000 ] - [ 0.0005065300000000, 0.0003082600000000, 0.0017679600000000 ] - [ 0.0053317800000000, -0.0061255400000000, -0.0054083500000000 ] - [ 0.0014524100000000, -0.0013817500000000, 0.0023704200000000 ] - [ -0.0001541300000000, -0.0001849800000000, 0.0005987700000000 ] - [ 0.0006668400000000, 0.0003039800000000, -0.0002223800000000 ] - [ -0.0001149000000000, -0.0002736500000000, -0.0000844100000000 ] - [ 0.0002718800000000, 0.0000908800000000, 0.0001038900000000 ] - [ -0.0002541900000000, 0.0001820400000000, 0.0001388100000000 ] - [ -0.0000573000000000, -0.0002726400000000, 0.0001672700000000 ] - [ -0.0001709000000000, -0.0000306800000000, -0.0001193400000000 ] - [ 0.0001278000000000, -0.0001167600000000, -0.0001291300000000 ] - [ 0.0000380300000000, 0.0001463800000000, -0.0001271900000000 ] - [ 0.0000463300000000, 0.0002076900000000, -0.0000471600000000 ] - [ -0.0000549500000000, 0.0002117000000000, -0.0000250400000000 ] - [ 0.0001403100000000, -0.0002352800000000, -0.0002650500000000 ] - [ -0.0000825500000000, -0.0001200500000000, -0.0001452700000000 ] - [ 0.0002396900000000, -0.0000686500000000, -0.0001588100000000 ] - [ -0.0001261000000000, 0.0001034100000000, -0.0000071100000000 ] - [ -0.0000484600000000, 0.0010104400000000, -0.0005458400000000 ] - [ 0.0018355000000000, 0.0003838900000000, 0.0010843400000000 ] - [ 0.0016547400000000, 0.0004816100000000, -0.0011886300000000 ] - [ 0.0020062800000000, 0.0015580900000000, 0.0014960500000000 ] - [ 0.0011010100000000, 0.0000174000000000, 0.0008433600000000 ] - [ -0.0005082800000000, 0.0013134800000000, 0.0006378300000000 ] - [ -0.0000342600000000, 0.0000240000000000, -0.0000397300000000 ] - [ 0.0000068800000000, -0.0000325900000000, -0.0000553400000000 ] - [ 0.0000304500000000, 0.0000334200000000, -0.0000680000000000 ] - [ 0.0000495600000000, -0.0003105800000000, 0.0001636100000000 ] - [ 0.0002422500000000, 0.0001950200000000, 0.0001349200000000 ] - [ -0.0002813100000000, 0.0001309900000000, 0.0001775600000000 ] - [ 0.0001274500000000, 0.0001115200000000, -0.0000602600000000 ] - [ -0.0001482600000000, -0.0001020100000000, -0.0000355900000000 ] - [ -0.0001099500000000, -0.0000790100000000, -0.0005794100000000 ] - [ -0.0015732400000000, 0.0029096800000000, -0.0014510300000000 ] - [ 0.0000920600000000, -0.0009293900000000, 0.0001413400000000 ] - [ 0.0007212500000000, 0.0005334200000000, -0.0000419500000000 ] - [ -0.0006597100000000, 0.0001886300000000, -0.0002091100000000 ] - [ 0.0003545900000000, -0.0004760100000000, -0.0002991700000000 ] - [ 0.0002957100000000, -0.0029993300000000, 0.0014333100000000 ] - [ 0.0033340300000000, -0.0006573800000000, -0.0018787800000000 ] - [ 0.0005175200000000, -0.0007259600000000, -0.0000994300000000 ] - [ 0.0004566000000000, 0.0004489900000000, -0.0000985600000000 ] - [ -0.0001112600000000, 0.0000637100000000, -0.0004102800000000 ] - [ -0.0001780600000000, 0.0000627800000000, -0.0006461800000000 ] - [ 0.0002689900000000, -0.0003006700000000, 0.0002297900000000 ] - [ -0.0001621500000000, -0.0001301500000000, -0.0000220200000000 ] - [ -0.0000870000000000, -0.0005077900000000, -0.0000293100000000 ] - [ 0.0002324500000000, 0.0003065300000000, -0.0000428200000000 ] - [ -0.0002879400000000, 0.0002237200000000, 0.0000290800000000 ] - [ -0.0000410500000000, -0.0003598000000000, 0.0000166100000000 ] - [ 0.0003336600000000, 0.0001326100000000, 0.0000196900000000 ] - [ -0.0000539400000000, -0.0000641600000000, -0.0003338100000000 ] - [ 0.0002409400000000, 0.0000446000000000, -0.0001743500000000 ] - [ -0.0002484100000000, 0.0001074800000000, -0.0002693200000000 ] - [ 0.0001358200000000, 0.0001236300000000, -0.0002277900000000 ] - [ -0.0001668900000000, 0.0000460000000000, -0.0002339700000000 ] - [ 0.0000352800000000, -0.0001651700000000, -0.0002442300000000 ] - [ -0.0003391700000000, 0.0001404600000000, 0.0000208400000000 ] - [ 0.0000510300000000, -0.0003475000000000, 0.0000260700000000 ] - [ 0.0002885000000000, 0.0002192300000000, 0.0000198700000000 ] - [ -0.0002007900000000, 0.0002082300000000, 0.0000453600000000 ] - [ -0.0000988500000000, -0.0002035300000000, -0.0000233400000000 ] - [ 0.0001663800000000, -0.0000839600000000, 0.0001075500000000 ] - [ -0.0000408200000000, -0.0001651800000000, -0.0002575100000000 ] - [ 0.0001754500000000, 0.0000401100000000, -0.0002104200000000 ] - [ -0.0001258400000000, 0.0001115200000000, -0.0002783400000000 ] - [ 0.0002071600000000, 0.0001518100000000, 0.0000313500000000 ] - [ -0.0003040900000000, 0.0001586700000000, 0.0001087500000000 ] - [ 0.0002860500000000, -0.0003117800000000, 0.0008064900000000 ]- atom: 37 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0000578500000000, -0.0000372100000000, -0.0002483800000000 ] - [ -0.0085646200000000, 0.0016986300000000, -0.0036534200000000 ] - [ -0.0015517700000000, 0.0013468100000000, 0.0011676100000000 ] - [ -0.0002592500000000, -0.0000073900000000, -0.0001755200000000 ] - [ 0.0240745800000000, -0.0390519700000000, 0.0225668600000000 ] - [ 0.0000133900000000, -0.0000246500000000, -0.0003203000000000 ] - [ 0.0022538000000000, -0.0023911400000000, 0.0011086700000000 ] - [ -0.0001146700000000, -0.0001883500000000, -0.0004603300000000 ] - [ 0.0002375300000000, -0.0000309700000000, -0.0003788600000000 ] - [ -0.0000231800000000, 0.0012169000000000, -0.0005120200000000 ] - [ 0.0000206300000000, 0.0000238000000000, -0.0001412800000000 ] - [ 0.0009817600000000, 0.0028358200000000, 0.0009695100000000 ] - [ -0.0004473600000000, -0.0000542300000000, -0.0002755900000000 ] - [ 0.0004106400000000, -0.0002346700000000, -0.0012197100000000 ] - [ 0.0002052800000000, -0.0001671300000000, 0.0004891800000000 ] - [ -0.0025626400000000, -0.0049667700000000, 0.0064775900000000 ] - [ 0.0119363600000000, -0.0296346400000000, -0.0015716100000000 ] - [ -0.0025882400000000, 0.0054315200000000, 0.0096133300000000 ] - [ 0.0000752000000000, 0.0001672200000000, -0.0001580100000000 ] - [ -0.0001370600000000, -0.0000148900000000, -0.0001397700000000 ] - [ 0.0001007500000000, -0.0001582700000000, -0.0001452300000000 ] - [ -0.0000686600000000, -0.0001183300000000, -0.0000813200000000 ] - [ 0.0000644100000000, 0.0000499800000000, -0.0001105100000000 ] - [ -0.0000215300000000, 0.0001071900000000, -0.0001369600000000 ] - [ 0.0048784800000000, -0.0037292300000000, 0.0021643700000000 ] - [ 0.0035987200000000, 0.0031850700000000, 0.0006953200000000 ] - [ -0.0011048200000000, 0.0013041400000000, -0.0006027900000000 ] - [ 0.0000027600000000, 0.0001916100000000, 0.0002200700000000 ] - [ 0.0003326500000000, 0.0000439100000000, 0.0001827300000000 ] - [ 0.0001899400000000, -0.0003553900000000, 0.0000375800000000 ] - [ 0.0005319100000000, 0.0045957100000000, 0.0034844600000000 ] - [ -0.0051778000000000, -0.0048900700000000, 0.0062912700000000 ] - [ 0.0012476300000000, -0.0003828500000000, 0.0008294800000000 ] - [ 0.0045210000000000, 0.0014828400000000, -0.0010315300000000 ] - [ 0.0358106500000000, -0.0041083200000000, 0.0233924500000000 ] - [ 0.0005668500000000, -0.0063251300000000, -0.0021305700000000 ] - [ -0.0755083300000000, 0.0896274800000000, -0.0576425600000000 ] - [ 0.0056651500000000, -0.0183888400000000, -0.0069236400000000 ] - [ 0.0131242800000000, 0.0006736200000000, -0.0033441300000000 ] - [ 0.0002363300000000, 0.0003818700000000, -0.0008903100000000 ] - [ 0.0007057900000000, 0.0013153400000000, 0.0014515600000000 ] - [ -0.0000448800000000, -0.0016229100000000, 0.0017905100000000 ] - [ -0.0000637700000000, -0.0001492700000000, 0.0003700600000000 ] - [ 0.0003355300000000, -0.0000200100000000, 0.0005532000000000 ] - [ 0.0000750300000000, -0.0000293300000000, -0.0000973600000000 ] - [ 0.0000094300000000, -0.0002402800000000, -0.0004400000000000 ] - [ -0.0001571200000000, -0.0001759000000000, 0.0001825300000000 ] - [ 0.0002137800000000, 0.0002768300000000, -0.0003234700000000 ] - [ 0.0034678400000000, 0.0001279500000000, -0.0032366500000000 ] - [ 0.0006310500000000, -0.0010179600000000, 0.0004828500000000 ] - [ 0.0006270100000000, 0.0003804400000000, 0.0004657200000000 ] - [ -0.0003156600000000, -0.0000411500000000, 0.0000890800000000 ] - [ -0.0002072700000000, -0.0002994600000000, -0.0002135000000000 ] - [ -0.0005001300000000, -0.0024666900000000, 0.0010430800000000 ] - [ -0.0001649900000000, 0.0003871700000000, -0.0000363200000000 ] - [ -0.0000907200000000, -0.0004004200000000, 0.0003511500000000 ] - [ -0.0002620400000000, 0.0001455800000000, -0.0000975400000000 ] - [ -0.0000625500000000, 0.0001463400000000, 0.0000725500000000 ] - [ -0.0000708200000000, -0.0001331100000000, 0.0000046800000000 ] - [ 0.0001508100000000, -0.0000045900000000, 0.0000955700000000 ] - [ 0.0000564500000000, -0.0001273200000000, 0.0001504100000000 ] - [ 0.0000264000000000, 0.0000701000000000, 0.0001307200000000 ] - [ -0.0001391900000000, 0.0000891400000000, 0.0000398900000000 ] - [ 0.0001314100000000, 0.0000550900000000, 0.0001090000000000 ] - [ -0.0001081600000000, 0.0000840700000000, 0.0001036200000000 ] - [ -0.0000280800000000, -0.0001274600000000, 0.0001044300000000 ] - [ -0.0001063100000000, -0.0001453000000000, 0.0002880200000000 ] - [ 0.0001469600000000, -0.0000362200000000, 0.0002298500000000 ] - [ -0.0000454900000000, 0.0002033400000000, 0.0002867400000000 ] - [ -0.0004935100000000, -0.0001307400000000, -0.0015968000000000 ] - [ -0.0053747300000000, 0.0060358200000000, 0.0053581600000000 ] - [ -0.0012704600000000, 0.0012574000000000, -0.0021868100000000 ] - [ 0.0001084000000000, -0.0003837100000000, -0.0001264000000000 ] - [ -0.0001369900000000, -0.0000623000000000, 0.0006824900000000 ] - [ -0.0003344200000000, 0.0005861500000000, 0.0005375300000000 ] - [ 0.0002536000000000, 0.0001472800000000, 0.0003796500000000 ] - [ -0.0002097800000000, 0.0001434900000000, 0.0003462200000000 ] - [ 0.0000076800000000, -0.0003022900000000, 0.0003257100000000 ] - [ -0.0001307100000000, -0.0000741600000000, 0.0000306700000000 ] - [ 0.0001124200000000, -0.0000953600000000, 0.0000425600000000 ] - [ 0.0000163100000000, 0.0001662700000000, 0.0000433700000000 ] - [ -0.0001158800000000, 0.0000803000000000, -0.0000253000000000 ] - [ -0.0001643300000000, -0.0004098900000000, -0.0000417200000000 ] - [ 0.0001475600000000, 0.0001510300000000, 0.0001936200000000 ] - [ -0.0000182600000000, -0.0001793500000000, 0.0000379200000000 ] - [ 0.0000670200000000, 0.0001283500000000, 0.0000552100000000 ] - [ -0.0000829400000000, 0.0001358600000000, -0.0000993400000000 ] - [ 0.0002329200000000, -0.0007903200000000, 0.0004324100000000 ] - [ -0.0021167900000000, -0.0003362700000000, -0.0011999600000000 ] - [ -0.0015501000000000, -0.0007412500000000, 0.0010781400000000 ] - [ -0.0021318700000000, -0.0016161600000000, -0.0013369500000000 ] - [ -0.0009910700000000, -0.0000944400000000, -0.0006763000000000 ] - [ 0.0005147000000000, -0.0011819900000000, -0.0004758500000000 ] - [ -0.0000077400000000, 0.0000987600000000, 0.0001756300000000 ] - [ -0.0000914400000000, -0.0000654800000000, 0.0001929700000000 ] - [ 0.0000900000000000, -0.0000579200000000, 0.0001981800000000 ] - [ 0.0000196600000000, -0.0003102300000000, 0.0003156100000000 ] - [ 0.0002641300000000, 0.0001628600000000, 0.0003524200000000 ] - [ -0.0002697800000000, 0.0001233700000000, 0.0003001900000000 ] - [ 0.0003285200000000, 0.0002146800000000, 0.0005323200000000 ] - [ -0.0003553300000000, 0.0003206800000000, 0.0005012000000000 ] - [ 0.0001703300000000, -0.0004782500000000, 0.0010588300000000 ] - [ 0.0009206300000000, -0.0026465700000000, 0.0014494300000000 ] - [ 0.0000056200000000, 0.0002279100000000, -0.0001362200000000 ] - [ -0.0001548300000000, -0.0000984400000000, 0.0000428500000000 ] - [ 0.0000850300000000, 0.0002581300000000, 0.0002066600000000 ] - [ -0.0004494800000000, -0.0002319500000000, 0.0003006300000000 ] - [ 0.0003458800000000, 0.0032531500000000, -0.0014378300000000 ] - [ -0.0034190200000000, 0.0003559500000000, 0.0012258200000000 ] - [ -0.0002235100000000, 0.0008194700000000, -0.0005364200000000 ] - [ -0.0006898200000000, -0.0002415700000000, -0.0005365400000000 ] - [ 0.0003418500000000, 0.0001504400000000, -0.0002177400000000 ] - [ -0.0001196800000000, 0.0000352800000000, 0.0000275400000000 ] - [ -0.0001991000000000, -0.0000087100000000, -0.0008636200000000 ] - [ -0.0005102600000000, 0.0003913000000000, 0.0000268600000000 ] - [ 0.0001921900000000, -0.0002125000000000, 0.0000366200000000 ] - [ 0.0003281100000000, 0.0001479200000000, 0.0000532700000000 ] - [ -0.0002710200000000, 0.0002096800000000, -0.0000257800000000 ] - [ -0.0000550400000000, -0.0003394200000000, -0.0000135400000000 ] - [ 0.0003211400000000, 0.0001339700000000, -0.0000169300000000 ] - [ -0.0000179600000000, -0.0002448200000000, -0.0002890800000000 ] - [ 0.0000637400000000, 0.0000488800000000, -0.0004449100000000 ] - [ 0.0000093100000000, 0.0001109000000000, -0.0003466000000000 ] - [ 0.0000991200000000, 0.0000835700000000, -0.0004019000000000 ] - [ -0.0001312000000000, 0.0000547700000000, -0.0003932800000000 ] - [ 0.0000240700000000, -0.0001394800000000, -0.0003906000000000 ] - [ -0.0003276000000000, 0.0001248100000000, -0.0000149000000000 ] - [ 0.0000533900000000, -0.0003562100000000, -0.0000192200000000 ] - [ 0.0002656800000000, 0.0002226700000000, -0.0000113400000000 ] - [ -0.0003604200000000, 0.0002441300000000, -0.0000368900000000 ] - [ -0.0000133900000000, -0.0005022800000000, 0.0000332100000000 ] - [ 0.0005043600000000, 0.0003422600000000, -0.0000990000000000 ] - [ -0.0000300300000000, -0.0001412400000000, -0.0003656600000000 ] - [ 0.0001229800000000, 0.0000527000000000, -0.0004156700000000 ] - [ -0.0001058700000000, 0.0001044800000000, -0.0003399500000000 ] - [ 0.0000256600000000, 0.0000649800000000, -0.0006532100000000 ] - [ -0.0000065100000000, -0.0000656400000000, -0.0007185600000000 ] - [ -0.0002143900000000, 0.0000016000000000, -0.0014296200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000573800000000, 0.0000949400000000, -0.0027337000000000 ] - [ -0.0083080200000000, 0.0024364000000000, -0.0026456000000000 ] - [ 0.0004872600000000, -0.0012220100000000, -0.0003024300000000 ] - [ -0.0005107200000000, 0.0002518300000000, -0.0027632200000000 ] - [ 0.0079856200000000, -0.0107202000000000, 0.0204121600000000 ] - [ 0.0000772800000000, -0.0000538700000000, -0.0029389400000000 ] - [ 0.0093732300000000, -0.0094293000000000, -0.0044221000000000 ] - [ -0.0004534800000000, 0.0003245200000000, -0.0033401900000000 ] - [ 0.0001577000000000, -0.0003211300000000, -0.0022063100000000 ] - [ 0.0015779900000000, -0.0015741800000000, -0.0033732100000000 ] - [ 0.0000185700000000, -0.0000067400000000, -0.0029068400000000 ] - [ 0.0020764700000000, -0.0013418500000000, 0.0094007100000000 ] - [ -0.0007749900000000, -0.0016062700000000, -0.0029500000000000 ] - [ -0.0002806900000000, 0.0021913600000000, -0.0022422400000000 ] - [ -0.0000925100000000, -0.0000730200000000, -0.0003847700000000 ] - [ 0.0004003700000000, -0.0033567600000000, 0.0107065900000000 ] - [ 0.0884248000000000, 0.0441631000000000, 0.1277910000000000 ] - [ 0.0000255200000000, 0.0019898400000000, 0.0084178100000000 ] - [ -0.0000092800000000, -0.0002184900000000, -0.0024038500000000 ] - [ 0.0001498100000000, 0.0001223600000000, -0.0023622700000000 ] - [ -0.0001336100000000, 0.0000435000000000, -0.0024596500000000 ] - [ -0.0000112000000000, -0.0000160300000000, -0.0023469300000000 ] - [ -0.0002193300000000, 0.0001373200000000, -0.0022520800000000 ] - [ 0.0000929000000000, 0.0000210300000000, -0.0024057400000000 ] - [ -0.0035466200000000, -0.0101643500000000, -0.0004275900000000 ] - [ 0.0053650800000000, 0.0052993100000000, 0.0057223200000000 ] - [ -0.0000392900000000, -0.0004253100000000, 0.0025100600000000 ] - [ 0.0003612700000000, -0.0000805100000000, -0.0017682000000000 ] - [ -0.0012844300000000, 0.0001764800000000, -0.0023897500000000 ] - [ 0.0002648200000000, -0.0003264200000000, -0.0019180800000000 ] - [ 0.0091128100000000, 0.0071745700000000, 0.0125036300000000 ] - [ -0.0080426100000000, -0.0157008000000000, 0.0105282100000000 ] - [ 0.0006407200000000, -0.0004397400000000, -0.0009922700000000 ] - [ 0.0026300800000000, 0.0018573400000000, -0.0025205600000000 ] - [ 0.0205566700000000, -0.0154446400000000, 0.0027876700000000 ] - [ 0.0015520300000000, -0.0037494300000000, -0.0025268700000000 ] - [ -0.1289073200000000, -0.0064892300000000, -0.1958875000000000 ] - [ 0.0026351300000000, -0.0052822900000000, -0.0102275500000000 ] - [ 0.0068546500000000, 0.0024211400000000, -0.0101973600000000 ] - [ 0.0005811000000000, -0.0002191500000000, -0.0005790600000000 ] - [ 0.0035213700000000, 0.0008186300000000, 0.0036598100000000 ] - [ -0.0000591800000000, -0.0013800400000000, 0.0012195800000000 ] - [ -0.0003536400000000, -0.0005705200000000, 0.0018970600000000 ] - [ 0.0010411300000000, -0.0005370100000000, 0.0015802100000000 ] - [ 0.0000595700000000, 0.0001076500000000, 0.0006745500000000 ] - [ -0.0003080600000000, 0.0007345800000000, 0.0010939600000000 ] - [ 0.0001432700000000, -0.0002261900000000, 0.0006049000000000 ] - [ 0.0002806300000000, -0.0003902600000000, 0.0009581400000000 ] - [ -0.0049618400000000, 0.0019295100000000, -0.0005912800000000 ] - [ 0.0000485700000000, 0.0003537700000000, -0.0013910800000000 ] - [ 0.0014664600000000, 0.0001627400000000, -0.0016301600000000 ] - [ 0.0007333400000000, 0.0000869300000000, -0.0019161400000000 ] - [ 0.0005190600000000, 0.0011787800000000, -0.0016470800000000 ] - [ -0.0021765300000000, -0.0034066500000000, -0.0012286200000000 ] - [ 0.0000702700000000, 0.0011621800000000, 0.0003886200000000 ] - [ -0.0003887000000000, -0.0008623600000000, 0.0002498100000000 ] - [ -0.0002793500000000, -0.0003851900000000, -0.0000065700000000 ] - [ -0.0002141900000000, 0.0000776800000000, 0.0013372600000000 ] - [ 0.0001144900000000, -0.0001990400000000, 0.0010232200000000 ] - [ 0.0001112400000000, 0.0001245200000000, 0.0013543500000000 ] - [ 0.0007675600000000, 0.0002280400000000, 0.0016561700000000 ] - [ -0.0005302400000000, 0.0003595600000000, 0.0015472900000000 ] - [ -0.0002019000000000, -0.0004641200000000, 0.0014693500000000 ] - [ 0.0002833200000000, -0.0007263900000000, 0.0017741200000000 ] - [ 0.0004799100000000, 0.0005988300000000, 0.0017223300000000 ] - [ -0.0007811200000000, 0.0001333300000000, 0.0017436900000000 ] - [ -0.0004475500000000, -0.0005018300000000, 0.0015771600000000 ] - [ 0.0007636800000000, -0.0002247800000000, 0.0016361000000000 ] - [ -0.0002603800000000, 0.0007366300000000, 0.0017345000000000 ] - [ -0.0026634100000000, -0.0010029700000000, -0.0034938100000000 ] - [ -0.0034481000000000, 0.0051241900000000, 0.0309388900000000 ] - [ -0.0025054500000000, 0.0039532600000000, -0.0035606100000000 ] - [ -0.0003575600000000, -0.0001140800000000, 0.0005605200000000 ] - [ -0.0013363700000000, -0.0008337100000000, 0.0029719200000000 ] - [ -0.0002562500000000, 0.0019202100000000, 0.0028288000000000 ] - [ 0.0001873200000000, 0.0002890100000000, 0.0014659200000000 ] - [ -0.0003083400000000, 0.0000209300000000, 0.0013865000000000 ] - [ 0.0002200700000000, -0.0003474700000000, 0.0013803600000000 ] - [ -0.0001140100000000, 0.0002201200000000, 0.0010634100000000 ] - [ -0.0001121300000000, -0.0002317000000000, 0.0010587100000000 ] - [ 0.0002180200000000, 0.0000090700000000, 0.0010631600000000 ] - [ -0.0007586300000000, 0.0003036500000000, 0.0010543600000000 ] - [ 0.0004369900000000, -0.0003170100000000, 0.0014134600000000 ] - [ 0.0000591600000000, 0.0002822200000000, 0.0008915800000000 ] - [ 0.0008911200000000, 0.0001603400000000, 0.0016567900000000 ] - [ -0.0004162100000000, 0.0004659600000000, 0.0014739000000000 ] - [ -0.0002851100000000, -0.0006110000000000, 0.0015464600000000 ] - [ -0.0007391700000000, 0.0013000900000000, -0.0005611600000000 ] - [ 0.0027427100000000, 0.0034446300000000, 0.0036491200000000 ] - [ -0.0023458600000000, -0.0008634300000000, 0.0012252100000000 ] - [ 0.0025048000000000, 0.0043724700000000, -0.0046173300000000 ] - [ -0.0024819700000000, 0.0011616400000000, -0.0045259200000000 ] - [ -0.0003177400000000, -0.0003139200000000, -0.0023471100000000 ] - [ 0.0001571700000000, 0.0006519000000000, 0.0015239300000000 ] - [ -0.0006055100000000, -0.0001982500000000, 0.0015120900000000 ] - [ 0.0004750900000000, -0.0004794200000000, 0.0015553000000000 ] - [ -0.0002006700000000, -0.0003227800000000, 0.0014774600000000 ] - [ 0.0003431200000000, 0.0000065500000000, 0.0013805000000000 ] - [ -0.0001729200000000, 0.0003223700000000, 0.0014162000000000 ] - [ 0.0003729200000000, 0.0000116100000000, 0.0009902800000000 ] - [ -0.0007223000000000, -0.0001157900000000, 0.0025387000000000 ] - [ 0.0004801600000000, -0.0006012300000000, 0.0022699200000000 ] - [ 0.0026511000000000, 0.0000777800000000, -0.0014851300000000 ] - [ 0.0002162600000000, 0.0002403800000000, 0.0002766900000000 ] - [ -0.0031686700000000, -0.0000891800000000, 0.0011528800000000 ] - [ -0.0010034300000000, 0.0001711200000000, 0.0005070300000000 ] - [ -0.0007572600000000, -0.0007576300000000, 0.0005545300000000 ] - [ 0.0026181400000000, 0.0041139400000000, -0.0001182100000000 ] - [ 0.0021455700000000, -0.0023834600000000, 0.0062108300000000 ] - [ 0.0001431300000000, 0.0002220800000000, 0.0016516100000000 ] - [ -0.0003275400000000, 0.0004451800000000, 0.0020301500000000 ] - [ 0.0005923700000000, 0.0004279600000000, 0.0003469500000000 ] - [ -0.0008180400000000, -0.0003119800000000, 0.0000529100000000 ] - [ -0.0002337100000000, -0.0002351200000000, -0.0001774200000000 ] - [ -0.0003883500000000, 0.0002190500000000, 0.0000172800000000 ] - [ 0.0007496800000000, 0.0007805100000000, -0.0001163100000000 ] - [ -0.0002853600000000, -0.0002958200000000, -0.0002588600000000 ] - [ -0.0003189100000000, 0.0002219600000000, -0.0002975100000000 ] - [ -0.0000249700000000, -0.0004036100000000, -0.0002553700000000 ] - [ 0.0003278200000000, 0.0001630600000000, -0.0002661600000000 ] - [ 0.0001140100000000, -0.0001952100000000, -0.0011201300000000 ] - [ -0.0002514600000000, 0.0000961700000000, -0.0018330100000000 ] - [ 0.0004385400000000, -0.0001041800000000, -0.0015092400000000 ] - [ -0.0000033900000000, -0.0000912600000000, -0.0012543600000000 ] - [ 0.0000630200000000, 0.0000607400000000, -0.0012295600000000 ] - [ -0.0000649000000000, 0.0000328800000000, -0.0012260700000000 ] - [ -0.0003297800000000, 0.0001439300000000, -0.0002611100000000 ] - [ 0.0000475000000000, -0.0003368300000000, -0.0002520300000000 ] - [ 0.0002662800000000, 0.0002091200000000, -0.0002502900000000 ] - [ -0.0003318600000000, 0.0002229900000000, -0.0002082400000000 ] - [ 0.0001357600000000, -0.0007357200000000, -0.0004190800000000 ] - [ 0.0004604400000000, 0.0002452700000000, -0.0002462100000000 ] - [ 0.0000913000000000, 0.0000580600000000, -0.0013087900000000 ] - [ -0.0000439000000000, 0.0000295400000000, -0.0011605100000000 ] - [ 0.0000037500000000, -0.0000818600000000, -0.0012267500000000 ] - [ -0.0000679200000000, 0.0002723400000000, -0.0005031300000000 ] - [ 0.0006030900000000, 0.0002588800000000, -0.0028340400000000 ] - [ -0.0003607700000000, 0.0002791600000000, -0.0025673800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000494000000000, -0.0000912100000000, 0.0025062300000000 ] - [ 0.0082679800000000, -0.0024369200000000, 0.0023975300000000 ] - [ -0.0004996800000000, 0.0012300200000000, 0.0004654400000000 ] - [ 0.0004985500000000, -0.0002443000000000, 0.0029416300000000 ] - [ -0.0088736800000000, 0.0117268500000000, -0.0212248500000000 ] - [ -0.0000790900000000, 0.0000536200000000, 0.0027452600000000 ] - [ -0.0093109400000000, 0.0093629800000000, 0.0046489700000000 ] - [ 0.0004491000000000, -0.0003288600000000, 0.0035577500000000 ] - [ -0.0001504400000000, 0.0003230800000000, 0.0019640500000000 ] - [ -0.0015881200000000, 0.0015798500000000, 0.0031240200000000 ] - [ -0.0000167800000000, 0.0000052200000000, 0.0030835700000000 ] - [ -0.0020830000000000, 0.0013394000000000, -0.0092340300000000 ] - [ 0.0008956800000000, 0.0018653500000000, 0.0031351400000000 ] - [ -0.0000105400000000, -0.0021976100000000, 0.0024211700000000 ] - [ 0.0002643100000000, -0.0001637200000000, 0.0005718000000000 ] - [ -0.0006169500000000, 0.0031021700000000, -0.0104455500000000 ] - [ -0.0827830400000000, -0.0422032200000000, -0.1222525400000000 ] - [ -0.0001710400000000, -0.0016876600000000, -0.0081355600000000 ] - [ 0.0001285300000000, 0.0004780500000000, 0.0025821600000000 ] - [ -0.0004275600000000, -0.0001516600000000, 0.0025416500000000 ] - [ 0.0003056600000000, -0.0002773000000000, 0.0026365900000000 ] - [ -0.0001571400000000, -0.0002192200000000, 0.0025314800000000 ] - [ 0.0005120100000000, -0.0001722800000000, 0.0024364400000000 ] - [ -0.0002056700000000, 0.0002384300000000, 0.0025895700000000 ] - [ 0.0037279800000000, 0.0104490200000000, 0.0005979600000000 ] - [ -0.0056548600000000, -0.0053195000000000, -0.0055932200000000 ] - [ 0.0001971500000000, 0.0002027700000000, -0.0023565100000000 ] - [ -0.0005252400000000, -0.0001501600000000, 0.0019377900000000 ] - [ 0.0015789400000000, -0.0002079000000000, 0.0025646800000000 ] - [ -0.0003845000000000, 0.0005812500000000, 0.0020894300000000 ] - [ -0.0096125700000000, -0.0073617700000000, -0.0127914600000000 ] - [ 0.0083890900000000, 0.0156560200000000, -0.0107212400000000 ] - [ -0.0005580600000000, 0.0007490900000000, 0.0009548300000000 ] - [ -0.0026678400000000, -0.0015587800000000, 0.0024436100000000 ] - [ -0.0205288400000000, 0.0151379300000000, -0.0028644100000000 ] - [ -0.0012513700000000, 0.0036086300000000, 0.0024390000000000 ] - [ 0.1238465300000000, 0.0033192200000000, 0.1906001400000000 ] - [ -0.0022533800000000, 0.0052125000000000, 0.0100855300000000 ] - [ -0.0069988700000000, -0.0021936900000000, 0.0101153700000000 ] - [ -0.0003962600000000, 0.0004632200000000, 0.0004513600000000 ] - [ -0.0038133300000000, -0.0007769600000000, -0.0037759300000000 ] - [ 0.0001769700000000, 0.0010998400000000, -0.0013345600000000 ] - [ 0.0001605100000000, 0.0004889600000000, -0.0017617000000000 ] - [ -0.0008698300000000, 0.0004109600000000, -0.0014446900000000 ] - [ -0.0000338900000000, 0.0000983400000000, -0.0005392700000000 ] - [ 0.0003042900000000, -0.0005219600000000, -0.0009396800000000 ] - [ -0.0003288700000000, 0.0001172600000000, -0.0004465400000000 ] - [ -0.0000979900000000, 0.0002885100000000, -0.0008080200000000 ] - [ 0.0050698400000000, -0.0025024200000000, 0.0010566600000000 ] - [ 0.0004239400000000, -0.0000253900000000, 0.0018888900000000 ] - [ -0.0019871700000000, 0.0000734800000000, 0.0021221400000000 ] - [ -0.0001379600000000, 0.0001564500000000, 0.0023778500000000 ] - [ -0.0010157400000000, -0.0008030300000000, 0.0021044700000000 ] - [ 0.0020915400000000, 0.0027649300000000, 0.0016927900000000 ] - [ -0.0003594900000000, -0.0012657600000000, -0.0004740000000000 ] - [ 0.0006236500000000, 0.0006543100000000, -0.0003340100000000 ] - [ 0.0003239000000000, 0.0006872400000000, -0.0000739100000000 ] - [ 0.0001332600000000, 0.0002368800000000, -0.0013872800000000 ] - [ -0.0003520900000000, -0.0000185900000000, -0.0010700400000000 ] - [ 0.0002036000000000, -0.0002115900000000, -0.0014013700000000 ] - [ -0.0008545200000000, -0.0005076900000000, -0.0017522100000000 ] - [ 0.0008123600000000, -0.0002987400000000, -0.0016380700000000 ] - [ 0.0000030600000000, 0.0006834100000000, -0.0015664800000000 ] - [ -0.0000465800000000, 0.0009620100000000, -0.0018747400000000 ] - [ -0.0008045600000000, -0.0005112700000000, -0.0018232600000000 ] - [ 0.0008668100000000, -0.0004522200000000, -0.0018401100000000 ] - [ 0.0002855800000000, 0.0004322300000000, -0.0014406500000000 ] - [ -0.0006263000000000, 0.0001254200000000, -0.0015043100000000 ] - [ 0.0002806100000000, -0.0005639800000000, -0.0015958100000000 ] - [ 0.0026504900000000, 0.0011645400000000, 0.0036125000000000 ] - [ 0.0034254700000000, -0.0050743300000000, -0.0299824500000000 ] - [ 0.0026379600000000, -0.0040269000000000, 0.0036647700000000 ] - [ 0.0003191100000000, -0.0004546500000000, -0.0001067500000000 ] - [ 0.0018301200000000, 0.0010712600000000, -0.0024787900000000 ] - [ -0.0002001400000000, -0.0015859800000000, -0.0023553300000000 ] - [ 0.0003237200000000, -0.0000508600000000, -0.0009671300000000 ] - [ -0.0001479500000000, 0.0002923400000000, -0.0008864500000000 ] - [ -0.0002620000000000, -0.0002145900000000, -0.0008728600000000 ] - [ -0.0001887000000000, -0.0003296800000000, -0.0011492700000000 ] - [ 0.0003569400000000, 0.0000216700000000, -0.0011420300000000 ] - [ -0.0001673000000000, 0.0003067300000000, -0.0011428200000000 ] - [ 0.0007040100000000, -0.0000042800000000, -0.0011350800000000 ] - [ -0.0006754000000000, 0.0001227100000000, -0.0014929700000000 ] - [ 0.0002332900000000, -0.0003835700000000, -0.0009697200000000 ] - [ -0.0009858900000000, -0.0004600600000000, -0.0017532300000000 ] - [ 0.0007185100000000, -0.0003981400000000, -0.0015635400000000 ] - [ 0.0000716200000000, 0.0008434300000000, -0.0016403900000000 ] - [ 0.0009463200000000, -0.0011034800000000, 0.0004762900000000 ] - [ -0.0030678100000000, -0.0034017000000000, -0.0037797700000000 ] - [ 0.0024464600000000, 0.0005933100000000, -0.0013222000000000 ] - [ -0.0026266700000000, -0.0044286400000000, 0.0048133000000000 ] - [ 0.0025917400000000, -0.0012406500000000, 0.0046903900000000 ] - [ 0.0003349800000000, 0.0004371300000000, 0.0025069800000000 ] - [ -0.0001988600000000, -0.0005288100000000, -0.0013857300000000 ] - [ 0.0005219800000000, 0.0001010500000000, -0.0013740000000000 ] - [ -0.0003549900000000, 0.0004540000000000, -0.0014228400000000 ] - [ 0.0002735000000000, -0.0002978200000000, -0.0009958000000000 ] - [ 0.0001614200000000, 0.0003551200000000, -0.0008895000000000 ] - [ -0.0003803300000000, -0.0000709700000000, -0.0009352900000000 ] - [ 0.0000816600000000, 0.0003130400000000, -0.0005106300000000 ] - [ 0.0002207100000000, 0.0003368600000000, -0.0020684800000000 ] - [ -0.0004242200000000, 0.0000457000000000, -0.0017906100000000 ] - [ -0.0033139000000000, 0.0001788000000000, 0.0014867900000000 ] - [ -0.0001201200000000, -0.0009368900000000, -0.0002784000000000 ] - [ 0.0037328400000000, 0.0005195100000000, -0.0011567200000000 ] - [ 0.0004436800000000, 0.0002742700000000, -0.0005016200000000 ] - [ 0.0006446500000000, 0.0000623600000000, -0.0005447600000000 ] - [ -0.0019422100000000, -0.0038480800000000, 0.0001361500000000 ] - [ -0.0021769400000000, 0.0020670200000000, -0.0068484000000000 ] - [ 0.0001470600000000, -0.0001129300000000, -0.0022941000000000 ] - [ 0.0000863100000000, -0.0002432600000000, -0.0026667000000000 ] - [ -0.0003605500000000, -0.0002132500000000, -0.0009667500000000 ] - [ 0.0005114600000000, 0.0004044400000000, -0.0006704300000000 ] - [ 0.0003012900000000, -0.0000698000000000, -0.0004451000000000 ] - [ -0.0002846200000000, 0.0000418000000000, -0.0000084900000000 ] - [ -0.0006323000000000, -0.0014812900000000, 0.0001254400000000 ] - [ 0.0008358700000000, 0.0007432700000000, 0.0002683900000000 ] - [ -0.0002397900000000, 0.0002116800000000, 0.0003017300000000 ] - [ -0.0000712100000000, -0.0002949900000000, 0.0002599900000000 ] - [ 0.0003258800000000, 0.0001026900000000, 0.0002703500000000 ] - [ -0.0001837100000000, -0.0001172700000000, 0.0004955200000000 ] - [ 0.0005516600000000, -0.0000012900000000, 0.0011992300000000 ] - [ -0.0006703800000000, 0.0003221600000000, 0.0008873700000000 ] - [ 0.0002368100000000, 0.0002971700000000, 0.0006208300000000 ] - [ -0.0003594000000000, 0.0000398800000000, 0.0005989500000000 ] - [ 0.0001236500000000, -0.0003353400000000, 0.0005875500000000 ] - [ -0.0003358900000000, 0.0001205700000000, 0.0002671300000000 ] - [ 0.0000568400000000, -0.0003660400000000, 0.0002587600000000 ] - [ 0.0002866000000000, 0.0002324500000000, 0.0002589400000000 ] - [ -0.0002296700000000, 0.0002292900000000, 0.0002158700000000 ] - [ -0.0002482600000000, 0.0000288100000000, 0.0004296400000000 ] - [ 0.0002110600000000, 0.0000144300000000, 0.0002541100000000 ] - [ -0.0001617500000000, -0.0003638000000000, 0.0006835200000000 ] - [ 0.0003412900000000, 0.0000638000000000, 0.0005313300000000 ] - [ -0.0002352800000000, 0.0002969400000000, 0.0006050600000000 ] - [ 0.0002999800000000, -0.0000570700000000, -0.0001277100000000 ] - [ -0.0009113400000000, -0.0001671600000000, 0.0022153900000000 ] - [ 0.0004335800000000, -0.0005862200000000, 0.0019436200000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003422100000000, -0.0001369200000000, 0.0006104000000000 ] - [ 0.0005860800000000, 0.0029966100000000, 0.0009848400000000 ] - [ 0.0000441000000000, 0.0000533100000000, 0.0008063400000000 ] - [ 0.0186560500000000, -0.0222459400000000, 0.0125404500000000 ] - [ -0.0002554700000000, -0.0001957300000000, 0.0005554900000000 ] - [ -0.0013614800000000, 0.0003172200000000, 0.0002461300000000 ] - [ -0.0026800000000000, -0.0004723900000000, -0.0021906000000000 ] - [ -0.0001872700000000, -0.0000066900000000, 0.0008262000000000 ] - [ -0.0014017400000000, -0.0023574400000000, -0.0023612600000000 ] - [ 0.0000005100000000, -0.0000049600000000, 0.0005165600000000 ] - [ 0.0007792200000000, -0.0003057300000000, 0.0006205600000000 ] - [ -0.0001452900000000, -0.0005616800000000, 0.0007779400000000 ] - [ 0.1125341600000000, 0.0428749300000000, -0.0951439600000000 ] - [ -0.0009776700000000, -0.0056620700000000, -0.0066474100000000 ] - [ 0.0003897500000000, 0.0022836800000000, 0.0025372700000000 ] - [ -0.0000938800000000, 0.0003730000000000, 0.0018102200000000 ] - [ 0.0015241900000000, 0.0000385900000000, 0.0007165900000000 ] - [ 0.0000177200000000, -0.0002435900000000, -0.0001531000000000 ] - [ -0.0000612100000000, 0.0000916700000000, 0.0005050400000000 ] - [ -0.0003334600000000, -0.0000786800000000, 0.0002751500000000 ] - [ -0.0002562700000000, -0.0001220200000000, 0.0012604000000000 ] - [ -0.0008907300000000, 0.0038956500000000, 0.0001195000000000 ] - [ -0.0006253500000000, -0.0003221500000000, -0.0017142200000000 ] - [ -0.0008100300000000, -0.0005697600000000, -0.0003049200000000 ] - [ 0.0000715000000000, 0.0002605900000000, 0.0006404400000000 ] - [ -0.0001255000000000, -0.0000439900000000, 0.0006458600000000 ] - [ 0.0001612900000000, -0.0002541500000000, 0.0007251600000000 ] - [ -0.0001728700000000, -0.0002060200000000, 0.0006937000000000 ] - [ 0.0002106400000000, -0.0000304300000000, 0.0006357800000000 ] - [ -0.0000533500000000, 0.0002301700000000, 0.0006911400000000 ] - [ -0.0001241900000000, -0.0001585400000000, -0.0003283900000000 ] - [ 0.0001431200000000, -0.0000832300000000, -0.0002644300000000 ] - [ 0.0000078800000000, 0.0002518200000000, -0.0003037200000000 ] - [ -0.0001888200000000, 0.0000541800000000, -0.0004354400000000 ] - [ -0.0003713300000000, -0.0004627100000000, -0.0005749600000000 ] - [ -0.0001656000000000, -0.0002637800000000, 0.0000195500000000 ] - [ -0.0002443100000000, -0.0003208100000000, -0.0003038500000000 ] - [ 0.0001347600000000, 0.0001605400000000, -0.0000718900000000 ] - [ -0.0000315000000000, 0.0005567700000000, -0.0009352600000000 ] - [ 0.0000350800000000, -0.0009988900000000, -0.0004440700000000 ] - [ -0.0160358800000000, -0.0061840700000000, 0.0026582400000000 ] - [ -0.0023203100000000, -0.0003378700000000, 0.0025163200000000 ] - [ -0.1097119100000000, -0.0185433900000000, 0.0758484400000000 ] - [ 0.0010159600000000, 0.0061601900000000, 0.0025620500000000 ] - [ 0.0047942100000000, -0.0083813300000000, -0.0020728600000000 ] - [ -0.0000618200000000, -0.0000386200000000, -0.0002927700000000 ] - [ 0.0000425500000000, -0.0000427500000000, -0.0002649800000000 ] - [ -0.0000113500000000, 0.0000731000000000, -0.0002953000000000 ] - [ 0.0000560900000000, -0.0002722200000000, -0.0000532200000000 ] - [ 0.0002244400000000, 0.0001710900000000, 0.0000585100000000 ] - [ -0.0002772200000000, 0.0000314400000000, -0.0001115400000000 ] - [ 0.0002681000000000, 0.0001419000000000, -0.0000447300000000 ] - [ -0.0002772800000000, 0.0006958300000000, -0.0004794700000000 ] - [ 0.0001627400000000, -0.0002966100000000, 0.0006425300000000 ] - [ -0.0154622400000000, 0.0033686100000000, 0.0066593300000000 ] - [ 0.0013306100000000, 0.0036637000000000, 0.0006740800000000 ] - [ 0.0015646900000000, 0.0000924200000000, -0.0000601700000000 ] - [ 0.0004778900000000, -0.0002503100000000, -0.0000120900000000 ] - [ 0.0005623400000000, -0.0002162900000000, 0.0004797700000000 ] - [ 0.0017970500000000, 0.0003516500000000, -0.0001730000000000 ] - [ 0.0014726900000000, 0.0031332200000000, 0.0025210800000000 ] - [ 0.0004879700000000, 0.0007818900000000, 0.0004424200000000 ] - [ -0.0005738700000000, -0.0013352700000000, 0.0022601100000000 ] - [ 0.0004251700000000, 0.0002297900000000, -0.0007519000000000 ] - [ 0.0000609100000000, 0.0000155200000000, -0.0000867800000000 ] - [ 0.0004369200000000, -0.0002485900000000, -0.0002437400000000 ] - [ 0.0000531300000000, 0.0000462100000000, -0.0001980800000000 ] - [ 0.0001006200000000, -0.0000190900000000, -0.0001216700000000 ] - [ 0.0001446900000000, -0.0001857600000000, -0.0004886800000000 ] - [ 0.0016412000000000, -0.0003663300000000, -0.0013655300000000 ] - [ -0.0004261700000000, -0.0001977300000000, 0.0008168700000000 ] - [ 0.0001936200000000, -0.0000923400000000, 0.0004574700000000 ] - [ 0.0009819900000000, 0.0007396800000000, 0.0007591200000000 ] - [ 0.0013639900000000, 0.0004224000000000, 0.0009029700000000 ] - [ 0.0016874200000000, -0.0030770600000000, 0.0034776100000000 ] - [ 0.0026098200000000, 0.0023140900000000, -0.0076083400000000 ] - [ -0.0006172100000000, 0.0001899900000000, 0.0004403500000000 ] - [ 0.0000829000000000, -0.0022585500000000, 0.0039089800000000 ] - [ -0.0002278000000000, 0.0000652500000000, -0.0003099600000000 ] - [ 0.0001729200000000, -0.0001493500000000, 0.0001100200000000 ] - [ -0.0000905900000000, 0.0000689600000000, -0.0009927800000000 ] - [ 0.0000497500000000, 0.0001981400000000, -0.0002952200000000 ] - [ -0.0001700300000000, -0.0000783800000000, -0.0003022600000000 ] - [ 0.0001405900000000, -0.0001192100000000, -0.0002961500000000 ] - [ -0.0002404500000000, -0.0002281200000000, -0.0004187100000000 ] - [ 0.0002337700000000, -0.0001023900000000, -0.0004776000000000 ] - [ -0.0000769700000000, 0.0003929900000000, -0.0005505400000000 ] - [ 0.0000669800000000, 0.0003247800000000, -0.0004772900000000 ] - [ -0.0002961400000000, -0.0001082200000000, -0.0004672100000000 ] - [ 0.0002186400000000, -0.0001974300000000, -0.0004680900000000 ] - [ 0.0000699900000000, 0.0000167100000000, -0.0002111900000000 ] - [ -0.0001820300000000, 0.0000184300000000, -0.0003592700000000 ] - [ 0.0000796400000000, 0.0000154700000000, -0.0002386500000000 ] - [ -0.0000372800000000, -0.0013374900000000, -0.0006468300000000 ] - [ -0.0007456000000000, -0.0000029300000000, 0.0007987900000000 ] - [ 0.0001842500000000, 0.0002417800000000, -0.0000939000000000 ] - [ 0.0000927600000000, -0.0003740400000000, -0.0001143200000000 ] - [ 0.0000974900000000, 0.0001013200000000, 0.0000358700000000 ] - [ -0.0002905800000000, 0.0001629500000000, 0.0000711500000000 ] - [ 0.0002600800000000, 0.0001229100000000, -0.0000346000000000 ] - [ -0.0002060400000000, 0.0001633500000000, -0.0000583800000000 ] - [ -0.0000206200000000, -0.0002996700000000, -0.0000621300000000 ] - [ -0.0003159200000000, 0.0001193800000000, 0.0000684300000000 ] - [ 0.0000377600000000, -0.0003751900000000, 0.0000459100000000 ] - [ 0.0002596600000000, 0.0002233500000000, 0.0000808500000000 ] - [ -0.0001226100000000, 0.0002748400000000, 0.0001200100000000 ] - [ -0.0000221400000000, -0.0003217500000000, 0.0003403700000000 ] - [ 0.0004429900000000, 0.0003261500000000, -0.0001108700000000 ] - [ -0.0000591200000000, -0.0002043600000000, -0.0000703800000000 ] - [ 0.0001689300000000, 0.0000755100000000, -0.0002122900000000 ] - [ -0.0001430700000000, 0.0001924200000000, 0.0000257000000000 ] - [ 0.0000325500000000, 0.0001071500000000, -0.0001692400000000 ] - [ -0.0000842400000000, -0.0004582900000000, 0.0003883400000000 ] - [ -0.0001561600000000, -0.0002146300000000, -0.0009614700000000 ] - [ -0.0000891400000000, -0.0012291600000000, -0.0000962900000000 ] - [ -0.0005371700000000, -0.0008661500000000, -0.0001952900000000 ] - [ 0.0029925000000000, 0.0034126400000000, -0.0022956800000000 ] - [ -0.0025266600000000, -0.0000451500000000, 0.0007973000000000 ] - [ -0.0001083500000000, -0.0002315900000000, -0.0000940100000000 ] - [ -0.0001271800000000, -0.0000046600000000, -0.0007938000000000 ] - [ -0.0006223500000000, -0.0004234000000000, -0.0009605100000000 ] - [ -0.0008298500000000, -0.0000772800000000, -0.0007313200000000 ] - [ -0.0006697000000000, 0.0007487900000000, -0.0003259100000000 ] - [ 0.0009751400000000, 0.0008528500000000, 0.0009094400000000 ] - [ -0.0000621000000000, -0.0002306300000000, -0.0000223800000000 ] - [ 0.0001193800000000, 0.0006411300000000, -0.0006751600000000 ] - [ -0.0003996400000000, 0.0002334900000000, 0.0000611500000000 ] - [ 0.0001674000000000, -0.0001781500000000, 0.0001034800000000 ] - [ 0.0002434600000000, 0.0001625000000000, 0.0000743700000000 ] - [ -0.0002757600000000, 0.0002276100000000, 0.0000616800000000 ] - [ -0.0000665700000000, -0.0003544600000000, 0.0000685400000000 ] - [ 0.0003433700000000, 0.0001407300000000, 0.0000664900000000 ] - [ -0.0000659200000000, -0.0002091500000000, -0.0000910500000000 ] - [ 0.0002041800000000, 0.0000442500000000, -0.0001085000000000 ] - [ -0.0001205400000000, 0.0001363600000000, -0.0001094900000000 ] - [ 0.0001390400000000, 0.0001510100000000, -0.0000953500000000 ] - [ -0.0002094000000000, 0.0000506000000000, -0.0000828500000000 ] - [ 0.0000591000000000, -0.0002015600000000, -0.0000956000000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003533500000000, 0.0001416000000000, -0.0008426100000000 ] - [ -0.0005908000000000, -0.0030122700000000, -0.0012361500000000 ] - [ -0.0000567200000000, -0.0000476900000000, -0.0006357900000000 ] - [ -0.0190164900000000, 0.0220437800000000, -0.0122067600000000 ] - [ 0.0002530000000000, 0.0001986800000000, -0.0007549000000000 ] - [ 0.0013645200000000, -0.0003155900000000, -0.0004453900000000 ] - [ 0.0026805200000000, 0.0004808600000000, 0.0024104500000000 ] - [ 0.0001815500000000, 0.0000038600000000, -0.0006119600000000 ] - [ 0.0014046300000000, 0.0023523000000000, 0.0020924400000000 ] - [ 0.0000021300000000, 0.0000000800000000, -0.0007754100000000 ] - [ -0.0007836700000000, 0.0003047500000000, -0.0004453600000000 ] - [ 0.0001482400000000, 0.0005603000000000, -0.0006076700000000 ] - [ -0.1116779400000000, -0.0411252100000000, 0.0924648800000000 ] - [ 0.0006472700000000, 0.0057011100000000, 0.0067979000000000 ] - [ -0.0002168000000000, -0.0025543400000000, -0.0023771100000000 ] - [ -0.0000622600000000, -0.0006084700000000, -0.0016236800000000 ] - [ -0.0012406600000000, -0.0000639400000000, -0.0005359200000000 ] - [ -0.0001404000000000, 0.0004960700000000, 0.0003347500000000 ] - [ 0.0001865900000000, 0.0001642200000000, -0.0003274500000000 ] - [ 0.0000577500000000, 0.0000580900000000, -0.0000921100000000 ] - [ 0.0004228800000000, -0.0001153100000000, -0.0010867500000000 ] - [ 0.0007275900000000, -0.0041477000000000, 0.0000539500000000 ] - [ 0.0009151500000000, 0.0002913400000000, 0.0018976400000000 ] - [ 0.0006987600000000, 0.0008245800000000, 0.0004870200000000 ] - [ 0.0000495600000000, -0.0000024800000000, -0.0004618300000000 ] - [ -0.0001534000000000, 0.0000163400000000, -0.0004657300000000 ] - [ 0.0000114600000000, 0.0000176900000000, -0.0005476200000000 ] - [ 0.0000098900000000, -0.0000269600000000, -0.0005178000000000 ] - [ 0.0000758800000000, 0.0000015700000000, -0.0004607800000000 ] - [ -0.0000668600000000, 0.0000242000000000, -0.0005143500000000 ] - [ -0.0001981900000000, 0.0000577000000000, 0.0002578600000000 ] - [ 0.0001051800000000, -0.0001482600000000, 0.0001961100000000 ] - [ 0.0000546300000000, 0.0000776400000000, 0.0002377100000000 ] - [ 0.0001073100000000, 0.0002446500000000, 0.0003669400000000 ] - [ 0.0001482700000000, 0.0002583300000000, 0.0005069900000000 ] - [ 0.0004615200000000, 0.0001783100000000, -0.0000896000000000 ] - [ 0.0001677400000000, -0.0000127400000000, 0.0002110100000000 ] - [ 0.0001903500000000, -0.0000621100000000, -0.0000163000000000 ] - [ -0.0002213500000000, -0.0003201500000000, 0.0008418700000000 ] - [ 0.0001530000000000, 0.0012466100000000, 0.0003373800000000 ] - [ 0.0156301600000000, 0.0061158900000000, -0.0027340500000000 ] - [ 0.0024444500000000, 0.0000579500000000, -0.0026259900000000 ] - [ 0.1094288900000000, 0.0171861000000000, -0.0731325500000000 ] - [ -0.0007820000000000, -0.0062722800000000, -0.0023927400000000 ] - [ -0.0047380100000000, 0.0085175000000000, 0.0022499500000000 ] - [ 0.0000360300000000, 0.0002522200000000, 0.0004396000000000 ] - [ -0.0002150200000000, -0.0000841500000000, 0.0004139200000000 ] - [ 0.0002035400000000, -0.0001586300000000, 0.0004378800000000 ] - [ -0.0000099700000000, -0.0002909100000000, 0.0005500500000000 ] - [ 0.0002442700000000, 0.0001448200000000, 0.0004479100000000 ] - [ -0.0002224500000000, 0.0002114100000000, 0.0006102300000000 ] - [ 0.0003124900000000, 0.0001125000000000, 0.0005204100000000 ] - [ -0.0002293900000000, -0.0003387000000000, 0.0009505100000000 ] - [ -0.0002243400000000, -0.0003293600000000, -0.0001616800000000 ] - [ 0.0150482800000000, -0.0033081400000000, -0.0067192600000000 ] - [ -0.0010962700000000, -0.0039008800000000, -0.0007525000000000 ] - [ -0.0015243600000000, 0.0002229500000000, -0.0000170200000000 ] - [ -0.0005653800000000, 0.0005656100000000, -0.0000374200000000 ] - [ -0.0008035700000000, -0.0000112600000000, -0.0005219600000000 ] - [ -0.0014822500000000, -0.0004363000000000, 0.0001269600000000 ] - [ -0.0015623100000000, -0.0034035100000000, -0.0026063400000000 ] - [ -0.0002037700000000, -0.0007179000000000, -0.0005301000000000 ] - [ 0.0003711300000000, 0.0015589000000000, -0.0023531900000000 ] - [ -0.0001913700000000, 0.0000088600000000, 0.0006490900000000 ] - [ -0.0003896000000000, 0.0000684500000000, -0.0000187500000000 ] - [ -0.0003503900000000, -0.0000713800000000, 0.0001419500000000 ] - [ -0.0002125100000000, -0.0001317400000000, 0.0003469000000000 ] - [ 0.0000473600000000, -0.0000701100000000, 0.0002641500000000 ] - [ -0.0001411700000000, 0.0003641100000000, 0.0006402700000000 ] - [ -0.0016312300000000, 0.0005414100000000, 0.0015115100000000 ] - [ 0.0002700700000000, 0.0001142900000000, -0.0006655500000000 ] - [ -0.0000500800000000, 0.0000010500000000, -0.0003131500000000 ] - [ -0.0010234100000000, -0.0013095100000000, -0.0002912100000000 ] - [ -0.0008472300000000, -0.0001821700000000, -0.0004291000000000 ] - [ -0.0021905900000000, 0.0034328300000000, -0.0030369600000000 ] - [ -0.0020985300000000, -0.0021035500000000, 0.0081849200000000 ] - [ 0.0001549300000000, 0.0001347900000000, 0.0000521400000000 ] - [ -0.0001482000000000, 0.0016854500000000, -0.0034167700000000 ] - [ -0.0000751200000000, -0.0001644800000000, 0.0002266900000000 ] - [ 0.0000624800000000, -0.0000653600000000, -0.0001959000000000 ] - [ 0.0001504700000000, 0.0002432900000000, 0.0009173200000000 ] - [ -0.0001116000000000, 0.0001014200000000, 0.0002137800000000 ] - [ -0.0000634500000000, -0.0001178200000000, 0.0002259800000000 ] - [ 0.0001516100000000, 0.0000221700000000, 0.0002160400000000 ] - [ 0.0001394300000000, -0.0000685800000000, 0.0003131700000000 ] - [ 0.0000712100000000, 0.0001615100000000, 0.0003763900000000 ] - [ -0.0001311500000000, -0.0001548700000000, 0.0004466700000000 ] - [ 0.0001335800000000, -0.0001075500000000, 0.0003734200000000 ] - [ 0.0000048700000000, 0.0001733700000000, 0.0003619100000000 ] - [ -0.0001312000000000, -0.0000807200000000, 0.0003683700000000 ] - [ -0.0001946000000000, -0.0000630400000000, 0.0003618800000000 ] - [ 0.0002799700000000, -0.0000981100000000, 0.0005037400000000 ] - [ -0.0000576700000000, 0.0001137700000000, 0.0003899300000000 ] - [ 0.0000028300000000, 0.0014790400000000, 0.0008085100000000 ] - [ 0.0006559100000000, -0.0000943600000000, -0.0006494600000000 ] - [ -0.0000623600000000, -0.0002749600000000, 0.0002387500000000 ] - [ -0.0000227200000000, -0.0002502200000000, 0.0005962200000000 ] - [ 0.0004118800000000, 0.0002610400000000, 0.0004535800000000 ] - [ -0.0002658200000000, 0.0000918600000000, 0.0004077200000000 ] - [ 0.0002016600000000, 0.0002026000000000, 0.0005031200000000 ] - [ -0.0003031400000000, 0.0000607200000000, 0.0005266500000000 ] - [ 0.0000777400000000, -0.0002629900000000, 0.0005388400000000 ] - [ -0.0003370600000000, 0.0001464600000000, -0.0000640100000000 ] - [ 0.0000577600000000, -0.0003244300000000, -0.0000424600000000 ] - [ 0.0002965600000000, 0.0002088700000000, -0.0000766400000000 ] - [ -0.0004395100000000, 0.0001701800000000, -0.0001143900000000 ] - [ -0.0000820400000000, -0.0003748500000000, -0.0003306100000000 ] - [ 0.0002150400000000, -0.0000678300000000, 0.0001184100000000 ] - [ -0.0000014200000000, -0.0000987900000000, -0.0005663100000000 ] - [ 0.0001212700000000, 0.0000247300000000, -0.0004262500000000 ] - [ -0.0000919300000000, 0.0000130200000000, -0.0006576900000000 ] - [ 0.0001968500000000, 0.0001061100000000, -0.0004577000000000 ] - [ -0.0002130900000000, 0.0005515000000000, -0.0010063400000000 ] - [ 0.0002234100000000, -0.0000899200000000, 0.0003331100000000 ] - [ -0.0005905900000000, 0.0014858900000000, 0.0000995100000000 ] - [ 0.0006499000000000, 0.0001588600000000, 0.0002018200000000 ] - [ -0.0024345400000000, -0.0029575900000000, 0.0023027200000000 ] - [ 0.0019667900000000, 0.0004782500000000, -0.0007971400000000 ] - [ 0.0000146000000000, -0.0004701900000000, 0.0000970800000000 ] - [ 0.0007906400000000, 0.0002782500000000, 0.0007883400000000 ] - [ 0.0005520200000000, 0.0001141700000000, 0.0003298500000000 ] - [ 0.0011342600000000, 0.0001728500000000, 0.0000993600000000 ] - [ 0.0004366000000000, -0.0005328400000000, -0.0002984800000000 ] - [ -0.0007484400000000, -0.0006476800000000, -0.0015373800000000 ] - [ -0.0002351900000000, 0.0003317400000000, -0.0006076800000000 ] - [ -0.0000685900000000, -0.0009522600000000, 0.0000470600000000 ] - [ -0.0002659900000000, 0.0000300700000000, -0.0000551100000000 ] - [ -0.0000638500000000, -0.0005244700000000, -0.0000964600000000 ] - [ 0.0003086900000000, 0.0002793900000000, -0.0000657000000000 ] - [ -0.0002850300000000, 0.0002243800000000, -0.0000535800000000 ] - [ -0.0000456700000000, -0.0003515900000000, -0.0000590800000000 ] - [ 0.0003262600000000, 0.0001178100000000, -0.0000585600000000 ] - [ -0.0000047900000000, -0.0000957000000000, -0.0005348600000000 ] - [ 0.0000921600000000, 0.0000488100000000, -0.0005205000000000 ] - [ -0.0001108800000000, 0.0000783100000000, -0.0005124100000000 ] - [ 0.0000926900000000, 0.0000655000000000, -0.0005295700000000 ] - [ -0.0000965400000000, 0.0000433300000000, -0.0005381900000000 ] - [ 0.0000102000000000, -0.0001061800000000, -0.0005314200000000 ]- atom: 43 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0001478500000000, -0.0001100900000000, 0.0004259500000000 ] - [ -0.0011638100000000, 0.0034985300000000, -0.0008156800000000 ] - [ -0.0000209600000000, 0.0000469700000000, 0.0003576800000000 ] - [ -0.0206485000000000, 0.0397344100000000, -0.0203870400000000 ] - [ 0.0000661800000000, -0.0001419800000000, 0.0000919000000000 ] - [ 0.0005301700000000, 0.0007947100000000, -0.0007075900000000 ] - [ 0.0022422700000000, 0.0004497100000000, 0.0009994300000000 ] - [ 0.0000470400000000, 0.0000961500000000, 0.0004070300000000 ] - [ -0.0018311700000000, -0.0071283100000000, -0.0020128800000000 ] - [ -0.0000073000000000, -0.0000137600000000, 0.0001168400000000 ] - [ -0.0007785300000000, -0.0005689900000000, -0.0004575600000000 ] - [ 0.0001064500000000, -0.0007864700000000, 0.0006373000000000 ] - [ -0.0224915900000000, 0.0249065200000000, 0.0043464000000000 ] - [ -0.0057257400000000, 0.0007278700000000, -0.0078697300000000 ] - [ 0.0026349700000000, -0.0049111500000000, -0.0102532300000000 ] - [ -0.0003688000000000, 0.0001756300000000, -0.0004371700000000 ] - [ 0.0007314300000000, -0.0000851300000000, 0.0009763400000000 ] - [ 0.0000871000000000, -0.0004052000000000, -0.0001668700000000 ] - [ 0.0002606300000000, -0.0002455500000000, 0.0001043300000000 ] - [ 0.0001751900000000, 0.0004447600000000, 0.0006767500000000 ] - [ -0.0003431500000000, 0.0001395800000000, 0.0002979800000000 ] - [ 0.0020274600000000, -0.0025332900000000, -0.0018889400000000 ] - [ -0.0012955400000000, 0.0001013600000000, -0.0013833800000000 ] - [ 0.0005941900000000, -0.0001302200000000, 0.0005371000000000 ] - [ 0.0001024000000000, 0.0001950800000000, 0.0003008900000000 ] - [ -0.0000916300000000, -0.0000471600000000, 0.0003342200000000 ] - [ 0.0000456500000000, -0.0000795300000000, 0.0003758300000000 ] - [ -0.0001329000000000, -0.0001615800000000, 0.0003152700000000 ] - [ 0.0002213900000000, -0.0000652100000000, 0.0003307200000000 ] - [ -0.0000747500000000, 0.0002296400000000, 0.0003506200000000 ] - [ -0.0001810000000000, -0.0000836200000000, -0.0001444600000000 ] - [ 0.0001082100000000, -0.0001025100000000, -0.0001284200000000 ] - [ 0.0000524600000000, 0.0001748100000000, -0.0001065400000000 ] - [ 0.0009574600000000, -0.0002457300000000, -0.0003587900000000 ] - [ -0.0005382400000000, -0.0006098400000000, -0.0005197200000000 ] - [ 0.0001373000000000, 0.0003005000000000, 0.0003285000000000 ] - [ -0.0002957900000000, -0.0002000000000000, -0.0003689700000000 ] - [ 0.0000554300000000, 0.0001937500000000, 0.0000044900000000 ] - [ 0.0000226400000000, 0.0001287500000000, -0.0001050000000000 ] - [ 0.0005872600000000, -0.0022772500000000, 0.0025787100000000 ] - [ 0.0009101300000000, -0.0085162900000000, -0.0060810700000000 ] - [ -0.0005261000000000, -0.0003274300000000, 0.0021039500000000 ] - [ 0.0391420700000000, -0.0920442700000000, 0.0468631300000000 ] - [ 0.0077039100000000, 0.0097812200000000, 0.0049177800000000 ] - [ -0.0122999500000000, 0.0139107700000000, 0.0083523800000000 ] - [ -0.0000205500000000, 0.0000499000000000, -0.0000621700000000 ] - [ -0.0000386100000000, -0.0000416900000000, -0.0000613300000000 ] - [ 0.0000532200000000, -0.0000020500000000, -0.0000876600000000 ] - [ 0.0000569100000000, -0.0002875600000000, 0.0000867400000000 ] - [ 0.0002634400000000, 0.0001524900000000, 0.0002312900000000 ] - [ -0.0002551100000000, 0.0000886500000000, 0.0001214300000000 ] - [ 0.0000410700000000, 0.0006106500000000, 0.0004467300000000 ] - [ 0.0005502800000000, 0.0000121400000000, -0.0017880300000000 ] - [ 0.0001221000000000, -0.0002635000000000, 0.0006337500000000 ] - [ 0.0123701800000000, 0.0140672700000000, -0.0151814000000000 ] - [ 0.0024845900000000, 0.0026956400000000, 0.0008508700000000 ] - [ -0.0037720100000000, 0.0020784700000000, 0.0017582500000000 ] - [ -0.0014408600000000, 0.0008190000000000, 0.0004174000000000 ] - [ -0.0001660400000000, -0.0014007500000000, 0.0001756200000000 ] - [ 0.0004054500000000, -0.0005947400000000, 0.0002481000000000 ] - [ 0.0036448000000000, 0.0023753300000000, 0.0024718000000000 ] - [ 0.0004370700000000, 0.0004484200000000, -0.0003764700000000 ] - [ -0.0006656300000000, 0.0020724500000000, 0.0001746300000000 ] - [ 0.0000922800000000, -0.0003889900000000, 0.0002669100000000 ] - [ -0.0001007600000000, 0.0001480800000000, 0.0002254300000000 ] - [ -0.0002462800000000, -0.0003766600000000, -0.0002374500000000 ] - [ -0.0001055700000000, -0.0000440300000000, 0.0000272000000000 ] - [ -0.0001025000000000, -0.0000606500000000, -0.0002034700000000 ] - [ 0.0000323600000000, -0.0000097100000000, -0.0000284200000000 ] - [ -0.0000261300000000, 0.0000609500000000, 0.0003433500000000 ] - [ -0.0003967900000000, -0.0003079600000000, -0.0001941500000000 ] - [ -0.0002118700000000, 0.0006029600000000, -0.0002570100000000 ] - [ -0.0007106900000000, 0.0004754600000000, 0.0003702300000000 ] - [ -0.0003450400000000, -0.0008142200000000, 0.0005009400000000 ] - [ -0.0050019700000000, 0.0021659600000000, -0.0017414900000000 ] - [ 0.0029592400000000, -0.0009523200000000, -0.0034097500000000 ] - [ -0.0004850600000000, 0.0015953900000000, -0.0006942300000000 ] - [ -0.0031241800000000, 0.0001519700000000, -0.0053529600000000 ] - [ -0.0001919000000000, 0.0002263600000000, -0.0003651800000000 ] - [ -0.0000883400000000, -0.0001075800000000, -0.0008899000000000 ] - [ 0.0002762800000000, -0.0000358800000000, -0.0005758300000000 ] - [ 0.0000119800000000, 0.0001766300000000, -0.0001216700000000 ] - [ -0.0001679600000000, -0.0000584600000000, -0.0001032900000000 ] - [ 0.0001469700000000, -0.0001203000000000, -0.0001063900000000 ] - [ -0.0001520600000000, -0.0001125300000000, -0.0002706200000000 ] - [ 0.0002518800000000, -0.0000910800000000, -0.0003176500000000 ] - [ -0.0000534900000000, 0.0002217100000000, -0.0002446300000000 ] - [ 0.0000913400000000, 0.0001841700000000, -0.0002246400000000 ] - [ -0.0002070700000000, -0.0000101000000000, -0.0001996300000000 ] - [ 0.0001274900000000, -0.0001642300000000, -0.0002411800000000 ] - [ -0.0000456300000000, 0.0000075000000000, 0.0000064500000000 ] - [ -0.0001357000000000, 0.0000238500000000, -0.0002060600000000 ] - [ 0.0001194400000000, 0.0000361000000000, -0.0001699000000000 ] - [ -0.0000328100000000, 0.0019517300000000, 0.0013508600000000 ] - [ -0.0000165500000000, -0.0001059700000000, 0.0004698800000000 ] - [ 0.0000386800000000, 0.0004808100000000, -0.0002993600000000 ] - [ -0.0000181300000000, -0.0000978700000000, 0.0003612600000000 ] - [ 0.0002819800000000, 0.0000290800000000, 0.0003671200000000 ] - [ -0.0002145000000000, 0.0001915300000000, 0.0001979800000000 ] - [ 0.0002403600000000, 0.0001367000000000, 0.0001251700000000 ] - [ -0.0002563900000000, 0.0001320700000000, 0.0001102800000000 ] - [ 0.0000099600000000, -0.0002870000000000, 0.0001330500000000 ] - [ -0.0003172800000000, 0.0001259800000000, 0.0000355000000000 ] - [ 0.0000411000000000, -0.0003661200000000, 0.0000186400000000 ] - [ 0.0002781100000000, 0.0002140800000000, 0.0000202900000000 ] - [ -0.0001222600000000, 0.0001882700000000, -0.0000413700000000 ] - [ -0.0001795700000000, 0.0001439200000000, 0.0000244900000000 ] - [ 0.0004061300000000, 0.0003587400000000, -0.0001333300000000 ] - [ -0.0000619800000000, -0.0001826300000000, -0.0001614800000000 ] - [ 0.0001209100000000, 0.0000711100000000, -0.0003694700000000 ] - [ -0.0001309900000000, 0.0001395800000000, -0.0001937800000000 ] - [ 0.0001241100000000, -0.0003914700000000, -0.0009104400000000 ] - [ -0.0011723800000000, 0.0007095100000000, 0.0030368000000000 ] - [ -0.0002123400000000, -0.0003013100000000, -0.0007837500000000 ] - [ -0.0003460800000000, -0.0006094400000000, 0.0000080000000000 ] - [ 0.0003786900000000, 0.0002426300000000, -0.0000273600000000 ] - [ 0.0026625900000000, -0.0019563200000000, 0.0013670400000000 ] - [ -0.0013365900000000, 0.0009234800000000, -0.0008323500000000 ] - [ 0.0004318600000000, -0.0015309100000000, -0.0000664100000000 ] - [ 0.0012477100000000, 0.0017886500000000, -0.0005430700000000 ] - [ -0.0001074300000000, -0.0000913300000000, -0.0002558700000000 ] - [ 0.0004986700000000, 0.0003418200000000, -0.0004764000000000 ] - [ 0.0005154900000000, -0.0006746200000000, -0.0010115300000000 ] - [ 0.0007324400000000, 0.0008767200000000, 0.0003358800000000 ] - [ -0.0002673700000000, -0.0000763600000000, 0.0001386600000000 ] - [ -0.0001693400000000, -0.0018083300000000, 0.0007555600000000 ] - [ -0.0001609000000000, -0.0001276700000000, 0.0000483900000000 ] - [ 0.0000827300000000, -0.0001289200000000, 0.0000263500000000 ] - [ 0.0001879300000000, 0.0001707900000000, 0.0000534700000000 ] - [ -0.0002850700000000, 0.0002332000000000, 0.0000281500000000 ] - [ -0.0000528600000000, -0.0003623800000000, 0.0000284300000000 ] - [ 0.0003380200000000, 0.0001289700000000, 0.0000248600000000 ] - [ -0.0000263500000000, -0.0001380000000000, -0.0002993100000000 ] - [ 0.0001210000000000, 0.0000267400000000, -0.0002967800000000 ] - [ -0.0001166400000000, 0.0001161400000000, -0.0002618700000000 ] - [ 0.0001271600000000, 0.0001212800000000, -0.0002345100000000 ] - [ -0.0001732100000000, 0.0000478700000000, -0.0002233000000000 ] - [ 0.0000447300000000, -0.0001674500000000, -0.0002274100000000 ]- atom: 43 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0001380600000000, 0.0001164100000000, -0.0006766700000000 ] - [ 0.0011936500000000, -0.0036049900000000, 0.0005516800000000 ] - [ 0.0000082600000000, -0.0000432500000000, -0.0001995800000000 ] - [ 0.0213273200000000, -0.0419149700000000, 0.0224619100000000 ] - [ -0.0000673200000000, 0.0001504700000000, -0.0003070300000000 ] - [ -0.0005267300000000, -0.0007951000000000, 0.0005080700000000 ] - [ -0.0022268500000000, -0.0004328500000000, -0.0007522700000000 ] - [ -0.0000527000000000, -0.0001004500000000, -0.0002070100000000 ] - [ 0.0018196600000000, 0.0071559500000000, 0.0017894800000000 ] - [ 0.0000097200000000, 0.0000080100000000, -0.0003856600000000 ] - [ 0.0007710500000000, 0.0005678600000000, 0.0006229100000000 ] - [ -0.0001092500000000, 0.0007960000000000, -0.0004761600000000 ] - [ 0.0217849000000000, -0.0250457000000000, -0.0032069200000000 ] - [ 0.0054926500000000, -0.0007777400000000, 0.0081375700000000 ] - [ -0.0024787000000000, 0.0046979600000000, 0.0105558700000000 ] - [ 0.0002166100000000, -0.0004223200000000, 0.0006060000000000 ] - [ -0.0004804300000000, 0.0000637800000000, -0.0008241400000000 ] - [ -0.0002053200000000, 0.0006618500000000, 0.0003492500000000 ] - [ -0.0001389200000000, 0.0005000700000000, 0.0000622400000000 ] - [ -0.0004518100000000, -0.0004728900000000, -0.0005115800000000 ] - [ 0.0005133200000000, -0.0003738500000000, -0.0001384500000000 ] - [ -0.0021735600000000, 0.0022800000000000, 0.0020701900000000 ] - [ 0.0015984900000000, -0.0001267300000000, 0.0015820900000000 ] - [ -0.0007170200000000, 0.0003835600000000, -0.0003492500000000 ] - [ 0.0000143800000000, 0.0000573800000000, -0.0001362500000000 ] - [ -0.0001833700000000, 0.0000186000000000, -0.0001672700000000 ] - [ 0.0001265600000000, -0.0001514200000000, -0.0002134700000000 ] - [ -0.0000269300000000, -0.0000688400000000, -0.0001531800000000 ] - [ 0.0000614700000000, 0.0000374900000000, -0.0001700300000000 ] - [ -0.0000447000000000, 0.0000207800000000, -0.0001886400000000 ] - [ -0.0001405200000000, -0.0000145100000000, 0.0000846800000000 ] - [ 0.0001387500000000, -0.0001298900000000, 0.0000699100000000 ] - [ 0.0000112500000000, 0.0001523300000000, 0.0000501100000000 ] - [ -0.0010512700000000, 0.0005540800000000, 0.0003028200000000 ] - [ 0.0003234000000000, 0.0004162600000000, 0.0004699100000000 ] - [ 0.0001580700000000, -0.0003893200000000, -0.0004006800000000 ] - [ 0.0002256600000000, -0.0001271100000000, 0.0002878200000000 ] - [ 0.0002682400000000, -0.0001027200000000, -0.0000925900000000 ] - [ -0.0002744100000000, 0.0001008300000000, 0.0000255300000000 ] - [ -0.0004118800000000, 0.0025728900000000, -0.0027394400000000 ] - [ -0.0011354200000000, 0.0086465300000000, 0.0061831700000000 ] - [ 0.0006482100000000, 0.0000612700000000, -0.0022392500000000 ] - [ -0.0395268300000000, 0.0945730300000000, -0.0495413500000000 ] - [ -0.0076507400000000, -0.0100992700000000, -0.0048405600000000 ] - [ 0.0125948600000000, -0.0139266000000000, -0.0082998000000000 ] - [ 0.0000002300000000, 0.0001652000000000, 0.0002191000000000 ] - [ -0.0001380700000000, -0.0000815600000000, 0.0002204700000000 ] - [ 0.0001375900000000, -0.0000894800000000, 0.0002404600000000 ] - [ -0.0000159800000000, -0.0002819300000000, 0.0004169000000000 ] - [ 0.0002119800000000, 0.0001618100000000, 0.0002779000000000 ] - [ -0.0002462000000000, 0.0001622700000000, 0.0003842600000000 ] - [ 0.0005303400000000, -0.0003512000000000, 0.0000312400000000 ] - [ -0.0010536000000000, 0.0003146400000000, 0.0022760300000000 ] - [ -0.0001698800000000, -0.0003564200000000, -0.0001464400000000 ] - [ -0.0125331600000000, -0.0138828600000000, 0.0147733600000000 ] - [ -0.0022585400000000, -0.0029056800000000, -0.0009416600000000 ] - [ 0.0038575300000000, -0.0017817700000000, -0.0018656900000000 ] - [ 0.0013506400000000, -0.0005002400000000, -0.0004775700000000 ] - [ -0.0000763100000000, 0.0011858600000000, -0.0002334200000000 ] - [ -0.0000932300000000, 0.0005064200000000, -0.0003060300000000 ] - [ -0.0037285200000000, -0.0026639700000000, -0.0025894200000000 ] - [ -0.0001486600000000, -0.0003969100000000, 0.0002718300000000 ] - [ 0.0004789500000000, -0.0018439800000000, -0.0002857600000000 ] - [ 0.0001452100000000, 0.0006252700000000, -0.0003584900000000 ] - [ -0.0002290100000000, -0.0000577500000000, -0.0003211700000000 ] - [ 0.0003323600000000, 0.0000544100000000, 0.0001472500000000 ] - [ -0.0000565200000000, -0.0000369900000000, 0.0001245300000000 ] - [ 0.0002499500000000, -0.0000328500000000, 0.0003507900000000 ] - [ -0.0000243400000000, 0.0001893400000000, 0.0001845600000000 ] - [ 0.0000148300000000, 0.0001207600000000, -0.0001769200000000 ] - [ 0.0002511000000000, 0.0002280000000000, 0.0003433000000000 ] - [ 0.0003499700000000, -0.0007031200000000, 0.0003986000000000 ] - [ 0.0006476500000000, -0.0010604200000000, 0.0000809800000000 ] - [ 0.0008703200000000, 0.0010628100000000, -0.0000405900000000 ] - [ 0.0044975200000000, -0.0018063300000000, 0.0021517000000000 ] - [ -0.0024954700000000, 0.0011968900000000, 0.0039960300000000 ] - [ 0.0000165400000000, -0.0012742700000000, 0.0011804900000000 ] - [ 0.0031354200000000, -0.0007008600000000, 0.0059289400000000 ] - [ -0.0001104600000000, -0.0003259100000000, 0.0002921500000000 ] - [ 0.0003239600000000, -0.0001081100000000, 0.0008233100000000 ] - [ -0.0002168300000000, 0.0003474800000000, 0.0005145400000000 ] - [ -0.0000747600000000, 0.0001231800000000, 0.0000461500000000 ] - [ -0.0000651900000000, -0.0001390100000000, 0.0000331400000000 ] - [ 0.0001465300000000, 0.0000239400000000, 0.0000322900000000 ] - [ 0.0000522800000000, -0.0001809800000000, 0.0001721200000000 ] - [ 0.0000482700000000, 0.0001497200000000, 0.0002244500000000 ] - [ -0.0001517300000000, 0.0000129400000000, 0.0001474200000000 ] - [ 0.0001121000000000, 0.0000296200000000, 0.0001299200000000 ] - [ -0.0000826600000000, 0.0000788800000000, 0.0001032800000000 ] - [ -0.0000438800000000, -0.0001149200000000, 0.0001507500000000 ] - [ -0.0000828000000000, -0.0000416500000000, 0.0001397500000000 ] - [ 0.0002278700000000, -0.0001142200000000, 0.0003484500000000 ] - [ -0.0000863800000000, 0.0000909500000000, 0.0003192400000000 ] - [ -0.0000024800000000, -0.0018059300000000, -0.0011875100000000 ] - [ -0.0000719900000000, 0.0000118300000000, -0.0003242400000000 ] - [ 0.0000833500000000, -0.0005137400000000, 0.0004437600000000 ] - [ 0.0000839700000000, -0.0005298300000000, 0.0001265700000000 ] - [ 0.0002328300000000, 0.0003302000000000, 0.0001283600000000 ] - [ -0.0003406600000000, 0.0000689600000000, 0.0002867100000000 ] - [ 0.0002167500000000, 0.0001955300000000, 0.0003533300000000 ] - [ -0.0002562000000000, 0.0000839300000000, 0.0003680700000000 ] - [ 0.0000561100000000, -0.0002751100000000, 0.0003539900000000 ] - [ -0.0003332000000000, 0.0001383200000000, -0.0000315900000000 ] - [ 0.0000549700000000, -0.0003297800000000, -0.0000150900000000 ] - [ 0.0002752600000000, 0.0002162700000000, -0.0000163300000000 ] - [ -0.0004352800000000, 0.0002545700000000, 0.0000497900000000 ] - [ 0.0000770600000000, -0.0008359600000000, -0.0000233800000000 ] - [ 0.0002461600000000, -0.0001089600000000, 0.0001446200000000 ] - [ 0.0000041700000000, -0.0001167400000000, -0.0004868800000000 ] - [ 0.0001661400000000, 0.0000281400000000, -0.0002749800000000 ] - [ -0.0001017100000000, 0.0000611400000000, -0.0004499900000000 ] - [ 0.0001043700000000, 0.0006042100000000, 0.0002919400000000 ] - [ 0.0008670900000000, -0.0005997300000000, -0.0036586900000000 ] - [ 0.0002790700000000, 0.0000014500000000, 0.0001559500000000 ] - [ -0.0003201500000000, 0.0008786100000000, 0.0000054400000000 ] - [ -0.0002716300000000, -0.0009572900000000, 0.0000385500000000 ] - [ -0.0021441700000000, 0.0023834300000000, -0.0013297900000000 ] - [ 0.0007996900000000, -0.0004953300000000, 0.0008367100000000 ] - [ -0.0005273300000000, 0.0008377700000000, 0.0000705400000000 ] - [ -0.0006017600000000, -0.0015370100000000, 0.0005560000000000 ] - [ 0.0000426200000000, -0.0002145400000000, -0.0003598900000000 ] - [ -0.0002001200000000, -0.0002470700000000, -0.0001485800000000 ] - [ -0.0007438900000000, 0.0008907900000000, 0.0003931700000000 ] - [ -0.0005083000000000, -0.0006803900000000, -0.0009812100000000 ] - [ -0.0000262900000000, 0.0001803600000000, -0.0007785600000000 ] - [ 0.0002289900000000, 0.0015215300000000, -0.0014006600000000 ] - [ -0.0005027400000000, 0.0003905100000000, -0.0000426600000000 ] - [ 0.0000208400000000, -0.0005716400000000, -0.0000198400000000 ] - [ 0.0003617500000000, 0.0002694000000000, -0.0000447000000000 ] - [ -0.0002723500000000, 0.0002169400000000, -0.0000197200000000 ] - [ -0.0000597100000000, -0.0003397400000000, -0.0000184800000000 ] - [ 0.0003286200000000, 0.0001271800000000, -0.0000165200000000 ] - [ -0.0000418300000000, -0.0001633400000000, -0.0003357500000000 ] - [ 0.0001710300000000, 0.0000661300000000, -0.0003412200000000 ] - [ -0.0001127900000000, 0.0000946300000000, -0.0003686100000000 ] - [ 0.0001020300000000, 0.0000913700000000, -0.0003992800000000 ] - [ -0.0001278800000000, 0.0000454300000000, -0.0004072500000000 ] - [ 0.0000227600000000, -0.0001363800000000, -0.0004086500000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000198600000000, 0.0004627400000000, -0.0029242100000000 ] - [ 0.0033942000000000, -0.0113296200000000, -0.0040320100000000 ] - [ -0.0000019900000000, -0.0001420300000000, -0.0024883500000000 ] - [ 0.0051957300000000, -0.0083893900000000, 0.0167743600000000 ] - [ -0.0000370300000000, 0.0005851300000000, -0.0023704300000000 ] - [ 0.0003695800000000, -0.0005872100000000, -0.0000871900000000 ] - [ -0.0003901600000000, 0.0003352300000000, 0.0027206000000000 ] - [ 0.0001041700000000, -0.0001628500000000, -0.0024326800000000 ] - [ 0.0019659900000000, 0.0067623300000000, 0.0099862500000000 ] - [ 0.0000138400000000, -0.0000142700000000, -0.0023893800000000 ] - [ -0.0004550800000000, -0.0000129100000000, -0.0011341000000000 ] - [ -0.0002429400000000, 0.0013631100000000, -0.0024176300000000 ] - [ -0.0859703800000000, -0.0536512800000000, 0.1335113800000000 ] - [ 0.0027363400000000, -0.0020313400000000, 0.0117756200000000 ] - [ -0.0008870900000000, 0.0004747600000000, 0.0093011200000000 ] - [ 0.0013957800000000, -0.0002585900000000, -0.0006102200000000 ] - [ -0.0040418200000000, 0.0001292200000000, -0.0027847200000000 ] - [ -0.0000660600000000, 0.0003382500000000, -0.0000698000000000 ] - [ 0.0000359700000000, 0.0002630900000000, -0.0013328900000000 ] - [ -0.0006846000000000, -0.0008135100000000, -0.0021607300000000 ] - [ 0.0009426200000000, -0.0002612500000000, -0.0024507500000000 ] - [ 0.0021188800000000, -0.0055057600000000, 0.0030134000000000 ] - [ 0.0009258500000000, -0.0003323200000000, 0.0020047700000000 ] - [ -0.0003055200000000, 0.0014460800000000, 0.0019822600000000 ] - [ -0.0001043400000000, -0.0003706100000000, -0.0019370200000000 ] - [ -0.0000183500000000, 0.0001474700000000, -0.0018900200000000 ] - [ -0.0000623900000000, 0.0000846300000000, -0.0019974400000000 ] - [ 0.0002210000000000, 0.0001350900000000, -0.0019508200000000 ] - [ -0.0002032000000000, 0.0001361100000000, -0.0019756900000000 ] - [ -0.0000132900000000, -0.0002737000000000, -0.0020604100000000 ] - [ -0.0001332000000000, 0.0002558200000000, 0.0009723600000000 ] - [ -0.0000157900000000, -0.0003026100000000, 0.0008732200000000 ] - [ 0.0001563500000000, 0.0000001900000000, 0.0008429400000000 ] - [ -0.0032339000000000, 0.0007207900000000, 0.0019821900000000 ] - [ 0.0017984000000000, 0.0009352800000000, 0.0020295800000000 ] - [ 0.0002596200000000, 0.0002725900000000, 0.0000214300000000 ] - [ 0.0013532800000000, 0.0002985700000000, 0.0017780200000000 ] - [ 0.0000815800000000, -0.0001094000000000, 0.0005648300000000 ] - [ -0.0005993900000000, -0.0007370300000000, 0.0014655600000000 ] - [ -0.0015798300000000, 0.0045314900000000, -0.0035863000000000 ] - [ -0.0007680800000000, 0.0058303900000000, 0.0299954400000000 ] - [ 0.0021404500000000, 0.0012739100000000, -0.0036493600000000 ] - [ 0.0718257500000000, 0.0971641700000000, -0.1966089800000000 ] - [ -0.0060563100000000, -0.0060918700000000, -0.0097836500000000 ] - [ 0.0048428700000000, -0.0055052600000000, -0.0097469700000000 ] - [ 0.0001268400000000, 0.0006051300000000, 0.0013222900000000 ] - [ -0.0005614800000000, -0.0001761200000000, 0.0013025800000000 ] - [ 0.0004584300000000, -0.0004405000000000, 0.0013783500000000 ] - [ -0.0001939200000000, -0.0003151100000000, 0.0014586700000000 ] - [ 0.0002628000000000, 0.0000935000000000, 0.0010509100000000 ] - [ -0.0001887000000000, 0.0003786100000000, 0.0014251500000000 ] - [ 0.0005121400000000, -0.0003840400000000, 0.0003362000000000 ] - [ -0.0011017200000000, -0.0010335900000000, 0.0029537600000000 ] - [ 0.0000279900000000, -0.0001606500000000, -0.0000484400000000 ] - [ 0.0050714000000000, -0.0196604800000000, 0.0026593600000000 ] - [ -0.0017311700000000, -0.0017042200000000, -0.0023502200000000 ] - [ 0.0020037100000000, -0.0016625000000000, -0.0026851500000000 ] - [ -0.0007285500000000, 0.0004742200000000, -0.0014463200000000 ] - [ 0.0005882100000000, 0.0015814600000000, -0.0012327600000000 ] - [ -0.0020493800000000, -0.0003076100000000, -0.0009426200000000 ] - [ -0.0007548100000000, 0.0010835800000000, -0.0047782400000000 ] - [ 0.0006696300000000, -0.0009206900000000, -0.0024804100000000 ] - [ 0.0006595900000000, 0.0016119800000000, -0.0046641900000000 ] - [ -0.0003827700000000, 0.0001219700000000, 0.0009630200000000 ] - [ -0.0000150700000000, 0.0002688900000000, 0.0004712700000000 ] - [ 0.0001834000000000, 0.0002019900000000, 0.0008320700000000 ] - [ -0.0003714000000000, -0.0002800700000000, 0.0010581800000000 ] - [ 0.0006328300000000, -0.0000916900000000, 0.0013395500000000 ] - [ -0.0002682900000000, 0.0007500500000000, 0.0014631300000000 ] - [ -0.0012571100000000, 0.0001965400000000, 0.0003857400000000 ] - [ 0.0010367100000000, 0.0001521500000000, -0.0004786000000000 ] - [ 0.0002335500000000, -0.0005756300000000, -0.0001108000000000 ] - [ -0.0003466200000000, -0.0010421400000000, -0.0015881600000000 ] - [ 0.0000982300000000, 0.0006646600000000, -0.0016552200000000 ] - [ 0.0031137600000000, 0.0001014100000000, -0.0026203200000000 ] - [ -0.0082754800000000, -0.0039914300000000, 0.0146389400000000 ] - [ 0.0001560900000000, -0.0014552300000000, -0.0001789800000000 ] - [ 0.0073912500000000, -0.0033083000000000, 0.0109240600000000 ] - [ -0.0000440600000000, -0.0003518900000000, 0.0008726600000000 ] - [ 0.0003881400000000, -0.0000756600000000, 0.0021597300000000 ] - [ -0.0002271800000000, 0.0003444200000000, 0.0021598600000000 ] - [ -0.0002786500000000, -0.0000122100000000, 0.0008334300000000 ] - [ 0.0001305400000000, -0.0002296700000000, 0.0008503100000000 ] - [ 0.0001454900000000, 0.0002654700000000, 0.0008558000000000 ] - [ 0.0006308000000000, -0.0000105900000000, 0.0014565200000000 ] - [ -0.0003963700000000, 0.0005987800000000, 0.0016148300000000 ] - [ -0.0002692800000000, -0.0007096000000000, 0.0015176900000000 ] - [ 0.0002108600000000, -0.0005789900000000, 0.0014050000000000 ] - [ 0.0004129400000000, 0.0005013200000000, 0.0013922900000000 ] - [ -0.0006189700000000, 0.0000877800000000, 0.0014411800000000 ] - [ -0.0003423700000000, -0.0002299800000000, 0.0010577200000000 ] - [ 0.0007167500000000, -0.0003131200000000, 0.0014566500000000 ] - [ -0.0002551300000000, 0.0004501400000000, 0.0013407800000000 ] - [ -0.0002679300000000, 0.0015785300000000, 0.0003848700000000 ] - [ 0.0004271400000000, 0.0005475100000000, -0.0004897500000000 ] - [ -0.0003307400000000, -0.0001777300000000, -0.0001177700000000 ] - [ 0.0000817300000000, -0.0005118900000000, 0.0010180700000000 ] - [ 0.0004692800000000, 0.0003758300000000, 0.0009386800000000 ] - [ -0.0003285100000000, 0.0001986200000000, 0.0008939400000000 ] - [ 0.0001474200000000, 0.0003367700000000, 0.0012045900000000 ] - [ -0.0003599400000000, -0.0000625500000000, 0.0012657100000000 ] - [ 0.0002106500000000, -0.0002653400000000, 0.0012391800000000 ] - [ -0.0003682700000000, 0.0001999400000000, -0.0002535100000000 ] - [ 0.0000520300000000, -0.0003215000000000, -0.0001902500000000 ] - [ 0.0003075500000000, 0.0002139200000000, -0.0002149900000000 ] - [ -0.0004124000000000, 0.0001774400000000, -0.0000952600000000 ] - [ 0.0005596300000000, -0.0003864600000000, -0.0008271200000000 ] - [ -0.0001312500000000, -0.0006003000000000, 0.0001912000000000 ] - [ 0.0001284700000000, 0.0000560900000000, -0.0013898500000000 ] - [ 0.0000556300000000, -0.0000226700000000, -0.0007963100000000 ] - [ -0.0000018000000000, -0.0001473000000000, -0.0013740600000000 ] - [ 0.0001502200000000, 0.0005853900000000, 0.0003497000000000 ] - [ 0.0007216600000000, 0.0007090500000000, -0.0031117700000000 ] - [ 0.0003066000000000, 0.0000577400000000, 0.0003989200000000 ] - [ 0.0001186200000000, 0.0008441500000000, 0.0005764800000000 ] - [ 0.0001640100000000, -0.0003104800000000, 0.0004542800000000 ] - [ -0.0046996800000000, -0.0001574300000000, 0.0018520800000000 ] - [ 0.0041651900000000, -0.0001602300000000, 0.0006513700000000 ] - [ -0.0003015800000000, 0.0002581300000000, 0.0004732800000000 ] - [ -0.0024904800000000, -0.0022270200000000, 0.0008354700000000 ] - [ 0.0000750100000000, -0.0002713000000000, 0.0016061800000000 ] - [ 0.0006147800000000, -0.0000411700000000, 0.0013502000000000 ] - [ 0.0000960500000000, 0.0002939300000000, 0.0018615000000000 ] - [ -0.0009808800000000, -0.0013101100000000, -0.0030786100000000 ] - [ -0.0002458500000000, 0.0006694300000000, -0.0011057200000000 ] - [ 0.0010579800000000, 0.0023108400000000, -0.0026337400000000 ] - [ -0.0005664700000000, 0.0004179900000000, -0.0002552800000000 ] - [ -0.0000817000000000, -0.0007828600000000, -0.0003280800000000 ] - [ 0.0004395800000000, 0.0003111200000000, -0.0002272200000000 ] - [ -0.0002834300000000, 0.0002051000000000, -0.0002093400000000 ] - [ -0.0000481300000000, -0.0003281600000000, -0.0002140000000000 ] - [ 0.0003176600000000, 0.0001220500000000, -0.0002101600000000 ] - [ 0.0000651700000000, -0.0000251200000000, -0.0010103200000000 ] - [ -0.0000035500000000, 0.0000573900000000, -0.0010146300000000 ] - [ -0.0000686300000000, 0.0000006200000000, -0.0009778200000000 ] - [ 0.0000222000000000, -0.0000392000000000, -0.0010652900000000 ] - [ 0.0000405100000000, 0.0000396700000000, -0.0011044900000000 ] - [ -0.0000545300000000, 0.0000056100000000, -0.0010911700000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000269100000000, -0.0004573400000000, 0.0026966000000000 ] - [ -0.0034440000000000, 0.0114311000000000, 0.0037917600000000 ] - [ -0.0000107500000000, 0.0001486100000000, 0.0026671200000000 ] - [ -0.0048353400000000, 0.0072368900000000, -0.0161390200000000 ] - [ 0.0000370000000000, -0.0005879500000000, 0.0021809600000000 ] - [ -0.0003732800000000, 0.0005879700000000, -0.0000999700000000 ] - [ 0.0003847400000000, -0.0003325600000000, -0.0025404200000000 ] - [ -0.0001103700000000, 0.0001582700000000, 0.0026476500000000 ] - [ -0.0019802100000000, -0.0068030000000000, -0.0102884800000000 ] - [ -0.0000121300000000, 0.0000088900000000, 0.0021408900000000 ] - [ 0.0004526900000000, 0.0000086400000000, 0.0013137700000000 ] - [ 0.0002462100000000, -0.0013716400000000, 0.0025848400000000 ] - [ 0.0908908400000000, 0.0576894000000000, -0.1392947400000000 ] - [ -0.0030571200000000, 0.0019682700000000, -0.0116847400000000 ] - [ 0.0010810900000000, -0.0007565000000000, -0.0092382700000000 ] - [ -0.0015657000000000, 0.0000177800000000, 0.0007773200000000 ] - [ 0.0043834700000000, -0.0001501000000000, 0.0029715700000000 ] - [ -0.0000553000000000, -0.0000880400000000, 0.0002390400000000 ] - [ 0.0000904300000000, -0.0000046300000000, 0.0015165300000000 ] - [ 0.0004006500000000, 0.0007874200000000, 0.0023391400000000 ] - [ -0.0007759600000000, 0.0000214800000000, 0.0026314100000000 ] - [ -0.0022820400000000, 0.0052645900000000, -0.0027999000000000 ] - [ -0.0006329600000000, 0.0002828400000000, -0.0018051600000000 ] - [ 0.0001883200000000, -0.0011873700000000, -0.0017882700000000 ] - [ 0.0002288600000000, 0.0006336600000000, 0.0021221800000000 ] - [ -0.0002616300000000, -0.0001754400000000, 0.0020752300000000 ] - [ 0.0002360500000000, -0.0003236200000000, 0.0021799700000000 ] - [ -0.0003828500000000, -0.0003708100000000, 0.0021306200000000 ] - [ 0.0004916100000000, -0.0001625900000000, 0.0021538400000000 ] - [ -0.0001090100000000, 0.0005277700000000, 0.0022406400000000 ] - [ -0.0001871600000000, -0.0003595100000000, -0.0010430500000000 ] - [ 0.0002645700000000, 0.0000754700000000, -0.0009404300000000 ] - [ -0.0000954600000000, 0.0003284800000000, -0.0009075900000000 ] - [ 0.0031942300000000, -0.0004239100000000, -0.0020655200000000 ] - [ -0.0020548300000000, -0.0011542600000000, -0.0021204100000000 ] - [ 0.0000343000000000, -0.0003620600000000, -0.0000848300000000 ] - [ -0.0014413200000000, -0.0006357600000000, -0.0018783200000000 ] - [ 0.0002383400000000, 0.0002127900000000, -0.0006459700000000 ] - [ 0.0003513500000000, 0.0009743200000000, -0.0015565300000000 ] - [ 0.0017764500000000, -0.0043128200000000, 0.0035157000000000 ] - [ 0.0006148900000000, -0.0058134400000000, -0.0309307800000000 ] - [ -0.0020454700000000, -0.0015619000000000, 0.0035716300000000 ] - [ -0.0772134800000000, -0.1002021100000000, 0.2028564600000000 ] - [ 0.0062749200000000, 0.0060244700000000, 0.0099273500000000 ] - [ -0.0049227500000000, 0.0058478800000000, 0.0099637100000000 ] - [ -0.0001541000000000, -0.0003944800000000, -0.0011812000000000 ] - [ 0.0003923200000000, 0.0000488100000000, -0.0011591300000000 ] - [ -0.0002674000000000, 0.0003579600000000, -0.0012419100000000 ] - [ 0.0002419400000000, -0.0002475200000000, -0.0009655400000000 ] - [ 0.0002063200000000, 0.0002221000000000, -0.0005437600000000 ] - [ -0.0003104800000000, -0.0001378900000000, -0.0009288100000000 ] - [ 0.0000646200000000, 0.0006411100000000, 0.0001470500000000 ] - [ 0.0006061900000000, 0.0013981700000000, -0.0024872000000000 ] - [ -0.0000902500000000, -0.0004661400000000, 0.0005418700000000 ] - [ -0.0053272900000000, 0.0198554900000000, -0.0027852400000000 ] - [ 0.0019759200000000, 0.0015254400000000, 0.0022834900000000 ] - [ -0.0019792300000000, 0.0019885000000000, 0.0026307700000000 ] - [ 0.0006409100000000, -0.0001559900000000, 0.0013849600000000 ] - [ -0.0008254400000000, -0.0017914400000000, 0.0011807700000000 ] - [ 0.0023676100000000, 0.0002155200000000, 0.0008868700000000 ] - [ 0.0006476300000000, -0.0013801400000000, 0.0046576900000000 ] - [ -0.0003830800000000, 0.0009758700000000, 0.0023796100000000 ] - [ -0.0008625700000000, -0.0013871600000000, 0.0045570300000000 ] - [ 0.0006224100000000, 0.0001171200000000, -0.0010687400000000 ] - [ -0.0003151500000000, -0.0001787900000000, -0.0005784200000000 ] - [ -0.0000921700000000, -0.0005243900000000, -0.0009323800000000 ] - [ 0.0002164600000000, 0.0001906000000000, -0.0009090300000000 ] - [ -0.0004799200000000, 0.0000081600000000, -0.0011936000000000 ] - [ 0.0002670000000000, -0.0005725200000000, -0.0013108100000000 ] - [ 0.0012669300000000, -0.0000149900000000, -0.0002271000000000 ] - [ -0.0012012700000000, -0.0002389300000000, 0.0006485800000000 ] - [ -0.0000890600000000, 0.0004850000000000, 0.0002642400000000 ] - [ 0.0003055100000000, 0.0004774800000000, 0.0020576000000000 ] - [ 0.0004206800000000, -0.0004247700000000, 0.0021346500000000 ] - [ -0.0035683700000000, 0.0002129900000000, 0.0031100200000000 ] - [ 0.0086564500000000, 0.0041472200000000, -0.0139479400000000 ] - [ -0.0006214500000000, 0.0017825200000000, 0.0006564600000000 ] - [ -0.0073255500000000, 0.0027215400000000, -0.0102864400000000 ] - [ -0.0002575300000000, 0.0002498000000000, -0.0009609000000000 ] - [ -0.0001498200000000, -0.0001373600000000, -0.0022361600000000 ] - [ 0.0002831800000000, -0.0000338000000000, -0.0022417300000000 ] - [ 0.0002194800000000, 0.0003094000000000, -0.0009154100000000 ] - [ -0.0003628400000000, 0.0000361700000000, -0.0009265200000000 ] - [ 0.0001443100000000, -0.0003629000000000, -0.0009359300000000 ] - [ -0.0007301300000000, -0.0002883100000000, -0.0015613300000000 ] - [ 0.0007007200000000, -0.0005375300000000, -0.0017151300000000 ] - [ 0.0000596300000000, 0.0009473000000000, -0.0016227700000000 ] - [ -0.0000110800000000, 0.0007963500000000, -0.0015107600000000 ] - [ -0.0007037600000000, -0.0004382000000000, -0.0014995500000000 ] - [ 0.0007078700000000, -0.0003641200000000, -0.0015428500000000 ] - [ 0.0002165600000000, 0.0001900200000000, -0.0009119400000000 ] - [ -0.0006259000000000, 0.0002305200000000, -0.0013197100000000 ] - [ 0.0002853600000000, -0.0003234100000000, -0.0011951000000000 ] - [ 0.0002437100000000, -0.0014400200000000, -0.0002268700000000 ] - [ -0.0005167300000000, -0.0006277700000000, 0.0006387100000000 ] - [ 0.0004465300000000, 0.0001399500000000, 0.0002581200000000 ] - [ -0.0000047600000000, -0.0001203800000000, -0.0005450000000000 ] - [ 0.0000428000000000, -0.0000058800000000, -0.0004574000000000 ] - [ -0.0002359000000000, 0.0000550300000000, -0.0004238400000000 ] - [ 0.0003220000000000, -0.0000133800000000, -0.0007419200000000 ] - [ -0.0001502500000000, 0.0002939100000000, -0.0008040200000000 ] - [ -0.0001585600000000, -0.0003026900000000, -0.0007689400000000 ] - [ -0.0002837200000000, 0.0000644100000000, 0.0002589900000000 ] - [ 0.0000443400000000, -0.0003777700000000, 0.0001940800000000 ] - [ 0.0002483300000000, 0.0002182100000000, 0.0002197000000000 ] - [ -0.0001478500000000, 0.0002672500000000, 0.0001000200000000 ] - [ -0.0006717000000000, -0.0003140800000000, 0.0008411200000000 ] - [ 0.0007960400000000, 0.0008669700000000, -0.0001885300000000 ] - [ -0.0001904500000000, -0.0003609900000000, 0.0007591000000000 ] - [ 0.0002347500000000, 0.0001232800000000, 0.0001566200000000 ] - [ -0.0002333900000000, 0.0003541200000000, 0.0007457300000000 ] - [ 0.0000797300000000, -0.0003766800000000, -0.0009833400000000 ] - [ -0.0010301200000000, -0.0006178400000000, 0.0025023000000000 ] - [ -0.0002418900000000, -0.0003631000000000, -0.0010375100000000 ] - [ -0.0007918700000000, -0.0005921800000000, -0.0005723700000000 ] - [ -0.0000512600000000, -0.0003982600000000, -0.0004499200000000 ] - [ 0.0052800200000000, 0.0006233100000000, -0.0018668500000000 ] - [ -0.0047332300000000, 0.0005971400000000, -0.0006491500000000 ] - [ 0.0002060100000000, -0.0009593900000000, -0.0004678600000000 ] - [ 0.0031374300000000, 0.0024893500000000, -0.0008244200000000 ] - [ -0.0001480200000000, -0.0000396500000000, -0.0022328800000000 ] - [ -0.0003152200000000, 0.0001350200000000, -0.0019771300000000 ] - [ -0.0003360300000000, -0.0000732200000000, -0.0024800300000000 ] - [ 0.0012183000000000, 0.0015334600000000, 0.0024629400000000 ] - [ -0.0000506600000000, -0.0005678800000000, 0.0004792400000000 ] - [ -0.0009765000000000, -0.0026091700000000, 0.0020048800000000 ] - [ -0.0001005500000000, -0.0001528500000000, 0.0002608400000000 ] - [ 0.0001868300000000, 0.0000801400000000, 0.0003345200000000 ] - [ 0.0001130800000000, 0.0001307600000000, 0.0002362900000000 ] - [ -0.0002768300000000, 0.0002469200000000, 0.0002173600000000 ] - [ -0.0000642600000000, -0.0003777300000000, 0.0002234400000000 ] - [ 0.0003522800000000, 0.0001358500000000, 0.0002181400000000 ] - [ -0.0001356600000000, -0.0002809100000000, 0.0003854900000000 ] - [ 0.0003015900000000, 0.0000356300000000, 0.0003871900000000 ] - [ -0.0001632900000000, 0.0002149800000000, 0.0003577700000000 ] - [ 0.0002107100000000, 0.0002564400000000, 0.0004420100000000 ] - [ -0.0003473900000000, 0.0000544300000000, 0.0004854900000000 ] - [ 0.0001244600000000, -0.0003147000000000, 0.0004657700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002365400000000, 0.0004563500000000, 0.0005061500000000 ] - [ 0.0020196800000000, 0.0000860900000000, -0.0006832500000000 ] - [ 0.0176667000000000, -0.0143222700000000, -0.0107137300000000 ] - [ 0.0000799600000000, 0.0000058300000000, 0.0004670000000000 ] - [ -0.0058010700000000, 0.0003023900000000, 0.0012858100000000 ] - [ -0.0000223200000000, -0.0000273200000000, 0.0002380500000000 ] - [ -0.0008001900000000, 0.0004511200000000, 0.0005492900000000 ] - [ -0.0005233100000000, -0.0001757500000000, -0.0003836600000000 ] - [ -0.0000482100000000, 0.0000321000000000, 0.0002083100000000 ] - [ 0.0009383400000000, -0.0003264900000000, -0.0019713200000000 ] - [ -0.0000137100000000, -0.0000695600000000, 0.0004993200000000 ] - [ 0.0009106700000000, -0.0000063200000000, 0.0006075000000000 ] - [ 0.0001484900000000, 0.0002009100000000, 0.0003852500000000 ] - [ -0.0002483600000000, -0.0001242100000000, 0.0006032600000000 ] - [ 0.0000610300000000, -0.0000556700000000, 0.0001730700000000 ] - [ -0.0025539000000000, -0.0005330000000000, -0.0006868600000000 ] - [ 0.0016889400000000, 0.0008858700000000, 0.0042206600000000 ] - [ -0.0002469800000000, 0.0012427600000000, 0.0000772300000000 ] - [ 0.0001153600000000, 0.0002856400000000, 0.0002278100000000 ] - [ -0.0004326400000000, -0.0000632300000000, 0.0004469600000000 ] - [ 0.0002380100000000, -0.0002034800000000, 0.0002517300000000 ] - [ -0.0000957200000000, -0.0001290700000000, 0.0003977000000000 ] - [ 0.0001878100000000, -0.0000461200000000, 0.0004028200000000 ] - [ -0.0000832600000000, 0.0001746900000000, 0.0004071800000000 ] - [ -0.0029675300000000, 0.0001446300000000, -0.0006884100000000 ] - [ 0.0074748300000000, 0.0044407200000000, 0.0008047400000000 ] - [ -0.0002306500000000, -0.0017827000000000, -0.0002856900000000 ] - [ -0.0005105700000000, 0.0012286700000000, 0.0013567100000000 ] - [ -0.0010363800000000, 0.0006754900000000, 0.0008582700000000 ] - [ 0.0024081800000000, -0.0021118500000000, 0.0033244300000000 ] - [ 0.0033651100000000, 0.0003098700000000, -0.0000325400000000 ] - [ 0.0109316300000000, -0.0223977800000000, 0.0039455900000000 ] - [ 0.0009715900000000, -0.0011478300000000, -0.0001370800000000 ] - [ 0.0012825700000000, 0.0002664300000000, 0.0020297800000000 ] - [ -0.0027288200000000, 0.0011307700000000, -0.0033928500000000 ] - [ -0.0001064800000000, -0.0009171800000000, 0.0008289800000000 ] - [ 0.0036114300000000, -0.0019789000000000, -0.0050203600000000 ] - [ 0.0011926700000000, -0.0013191100000000, -0.0009501900000000 ] - [ 0.0010984300000000, 0.0004394000000000, 0.0002165700000000 ] - [ 0.0000950200000000, -0.0000028800000000, 0.0001489800000000 ] - [ -0.0006887500000000, -0.0001426200000000, -0.0004915100000000 ] - [ 0.0000511200000000, 0.0000334300000000, -0.0005103100000000 ] - [ -0.0000543100000000, 0.0000151700000000, -0.0001423900000000 ] - [ -0.0000432000000000, -0.0000173800000000, -0.0001806900000000 ] - [ -0.0000141300000000, 0.0000901000000000, 0.0000085100000000 ] - [ -0.0023138800000000, -0.0003692600000000, -0.0006323000000000 ] - [ 0.0008645300000000, -0.0008102100000000, -0.0011318900000000 ] - [ 0.0002356000000000, 0.0035342500000000, -0.0073351800000000 ] - [ -0.2928897200000000, 0.1497099600000000, 0.0715892000000000 ] - [ -0.0008650500000000, -0.0108890100000000, -0.0002681500000000 ] - [ 0.0206253900000000, -0.0014421000000000, -0.0008663200000000 ] - [ 0.0004732400000000, -0.0000105700000000, 0.0000094700000000 ] - [ -0.0005461500000000, 0.0005519000000000, 0.0001398000000000 ] - [ 0.0001236100000000, 0.0000578000000000, 0.0001694500000000 ] - [ -0.0001650300000000, -0.0001539600000000, -0.0001587900000000 ] - [ 0.0001842400000000, -0.0000156000000000, -0.0001892900000000 ] - [ 0.0001120800000000, 0.0001490100000000, -0.0001435500000000 ] - [ -0.0000220300000000, 0.0001696300000000, -0.0001733500000000 ] - [ -0.0001471700000000, -0.0000864000000000, -0.0001542600000000 ] - [ 0.0001667500000000, -0.0000755800000000, -0.0001774800000000 ] - [ -0.0001525900000000, -0.0001781300000000, -0.0002878000000000 ] - [ 0.0002399600000000, -0.0000331400000000, -0.0002704900000000 ] - [ -0.0000733800000000, 0.0001878300000000, -0.0002471100000000 ] - [ 0.0000863500000000, 0.0002172800000000, -0.0002349700000000 ] - [ -0.0002222200000000, -0.0000004200000000, -0.0002112400000000 ] - [ 0.0001943700000000, -0.0002065400000000, -0.0002923600000000 ] - [ -0.0000178300000000, -0.0000578000000000, 0.0001105500000000 ] - [ 0.0001734900000000, -0.0000129000000000, 0.0000248600000000 ] - [ -0.0001330500000000, 0.0001533800000000, 0.0001266700000000 ] - [ 0.0005518200000000, 0.0004302600000000, 0.0006431500000000 ] - [ 0.0006336400000000, 0.0000562900000000, -0.0013999100000000 ] - [ 0.0002640600000000, -0.0003356500000000, 0.0000212800000000 ] - [ 0.0000071300000000, -0.0002511300000000, 0.0001689700000000 ] - [ 0.0003639600000000, 0.0001715500000000, 0.0000214900000000 ] - [ -0.0002376300000000, 0.0000595200000000, -0.0000028700000000 ] - [ 0.0002724500000000, 0.0000885100000000, 0.0000760200000000 ] - [ -0.0002285900000000, 0.0001793900000000, 0.0000993200000000 ] - [ -0.0000591800000000, -0.0002774900000000, 0.0000882600000000 ] - [ -0.0001445400000000, -0.0001602600000000, -0.0001765400000000 ] - [ 0.0002702400000000, -0.0000931600000000, -0.0002746400000000 ] - [ -0.0002184300000000, 0.0001661100000000, -0.0002499600000000 ] - [ -0.0005467900000000, -0.0000317300000000, -0.0001866000000000 ] - [ 0.0002053100000000, -0.0007445700000000, 0.0002106300000000 ] - [ 0.0003129600000000, 0.0013711900000000, -0.0001350400000000 ] - [ -0.0000726700000000, -0.0003139000000000, -0.0003899100000000 ] - [ 0.0003099700000000, -0.0004291500000000, -0.0015579500000000 ] - [ -0.0001470900000000, -0.0000257700000000, -0.0000834600000000 ] - [ -0.0000743100000000, 0.0004177400000000, 0.0001980000000000 ] - [ 0.0009752800000000, 0.0002166700000000, 0.0011809000000000 ] - [ -0.0021713800000000, 0.0006064100000000, 0.0020972600000000 ] - [ 0.0009349800000000, -0.0002371200000000, -0.0002370200000000 ] - [ -0.0024669000000000, 0.0006361100000000, -0.0015552000000000 ] - [ -0.0004995200000000, 0.0006895000000000, 0.0006326100000000 ] - [ -0.0000541300000000, -0.0000112000000000, -0.0001220800000000 ] - [ 0.0000463100000000, -0.0000238700000000, -0.0001333000000000 ] - [ 0.0000142400000000, 0.0000435300000000, -0.0001146400000000 ] - [ 0.0000572000000000, -0.0003207100000000, 0.0001513100000000 ] - [ 0.0001944900000000, 0.0002466400000000, -0.0000112100000000 ] - [ -0.0002535100000000, 0.0001310500000000, 0.0001097400000000 ] - [ 0.0007644300000000, 0.0002385000000000, 0.0002556100000000 ] - [ -0.0001816400000000, 0.0002650500000000, 0.0006220900000000 ] - [ 0.0001863000000000, -0.0006402500000000, 0.0016633700000000 ] - [ 0.1745766900000000, -0.1277457700000000, 0.0332814400000000 ] - [ 0.0014512600000000, 0.0014535900000000, 0.0017836000000000 ] - [ -0.0036270200000000, -0.0024079500000000, 0.0031540900000000 ] - [ -0.0005289800000000, 0.0003901600000000, -0.0000585700000000 ] - [ 0.0001739700000000, -0.0009215700000000, -0.0003253700000000 ] - [ 0.0000702200000000, -0.0003817300000000, 0.0001562400000000 ] - [ 0.0684827600000000, 0.0214925700000000, -0.0864749600000000 ] - [ -0.0005666500000000, 0.0007630600000000, -0.0016274000000000 ] - [ -0.0021714500000000, -0.0002882300000000, -0.0043515700000000 ] - [ 0.0001220000000000, 0.0001371900000000, -0.0002208800000000 ] - [ -0.0001018100000000, 0.0000984200000000, -0.0002715800000000 ] - [ 0.0000603800000000, -0.0002044100000000, -0.0001844800000000 ] - [ -0.0003152100000000, 0.0000812700000000, 0.0000259900000000 ] - [ 0.0000010100000000, -0.0004075900000000, 0.0000321200000000 ] - [ 0.0003030000000000, 0.0002567600000000, 0.0000519500000000 ] - [ -0.0002786300000000, 0.0002175800000000, 0.0000355800000000 ] - [ -0.0000473800000000, -0.0003478300000000, 0.0000318000000000 ] - [ 0.0003245400000000, 0.0001251200000000, 0.0000355200000000 ] - [ -0.0000460100000000, -0.0001602400000000, -0.0002126300000000 ] - [ 0.0001843400000000, 0.0000397100000000, -0.0001734600000000 ] - [ -0.0001563500000000, 0.0001391200000000, -0.0001807200000000 ] - [ 0.0001365200000000, 0.0001321500000000, -0.0001842500000000 ] - [ -0.0001732900000000, 0.0000526800000000, -0.0002056400000000 ] - [ 0.0000472000000000, -0.0001794900000000, -0.0001808900000000 ] - [ -0.0003647400000000, 0.0001620000000000, 0.0000301900000000 ] - [ 0.0000902000000000, -0.0003393900000000, 0.0000746500000000 ] - [ 0.0002658900000000, 0.0002263300000000, 0.0000301100000000 ] - [ -0.0006831300000000, 0.0001200800000000, -0.0000027600000000 ] - [ 0.0000968400000000, -0.0005970400000000, -0.0001324100000000 ] - [ 0.0006653300000000, 0.0004936900000000, -0.0001122200000000 ] - [ -0.0000214200000000, -0.0001662100000000, -0.0002832900000000 ] - [ 0.0002035200000000, 0.0000149200000000, -0.0000660800000000 ] - [ -0.0001497700000000, 0.0001028200000000, -0.0002201000000000 ] - [ -0.0000727700000000, 0.0000673800000000, -0.0004474100000000 ] - [ -0.0003825300000000, 0.0000175200000000, -0.0005804500000000 ] - [ -0.0000320800000000, 0.0000580700000000, -0.0024381700000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002447100000000, -0.0004493600000000, -0.0007330500000000 ] - [ -0.0019853700000000, -0.0000868600000000, 0.0004557500000000 ] - [ -0.0173753600000000, 0.0136724800000000, 0.0100704200000000 ] - [ -0.0000879100000000, 0.0000023500000000, -0.0002895900000000 ] - [ 0.0057571000000000, -0.0003392500000000, -0.0014692600000000 ] - [ 0.0000199900000000, 0.0000277300000000, -0.0004312400000000 ] - [ 0.0007910100000000, -0.0004393300000000, -0.0003281800000000 ] - [ 0.0005143900000000, 0.0001656100000000, 0.0006003300000000 ] - [ 0.0000528400000000, -0.0000297600000000, -0.0004519900000000 ] - [ -0.0009314100000000, 0.0003339700000000, 0.0017054100000000 ] - [ 0.0000155600000000, 0.0000674000000000, -0.0003209100000000 ] - [ -0.0008990100000000, 0.0000296900000000, -0.0004505300000000 ] - [ -0.0000256200000000, 0.0000550700000000, -0.0002032400000000 ] - [ -0.0000335200000000, 0.0001011600000000, -0.0004154400000000 ] - [ 0.0001059100000000, -0.0001777300000000, 0.0000031500000000 ] - [ 0.0023941900000000, 0.0002911500000000, 0.0008480800000000 ] - [ -0.0014727200000000, -0.0008514300000000, -0.0040630300000000 ] - [ 0.0001219300000000, -0.0009869700000000, 0.0000998400000000 ] - [ 0.0000072500000000, -0.0000255400000000, -0.0000456800000000 ] - [ 0.0001527000000000, 0.0000362000000000, -0.0002613300000000 ] - [ -0.0000664100000000, -0.0000332200000000, -0.0000698000000000 ] - [ -0.0000681500000000, -0.0001073100000000, -0.0002072000000000 ] - [ 0.0001055900000000, 0.0000132900000000, -0.0002134700000000 ] - [ -0.0000329800000000, 0.0000821200000000, -0.0002160000000000 ] - [ 0.0031379700000000, 0.0001193000000000, 0.0008523800000000 ] - [ -0.0076791800000000, -0.0044120800000000, -0.0006481400000000 ] - [ 0.0004002400000000, 0.0015432100000000, 0.0004507100000000 ] - [ 0.0003549300000000, -0.0014633300000000, -0.0011726600000000 ] - [ 0.0013224600000000, -0.0006977700000000, -0.0006754100000000 ] - [ -0.0025203900000000, 0.0023462000000000, -0.0031120500000000 ] - [ -0.0036665600000000, -0.0003881800000000, -0.0000309000000000 ] - [ -0.0106254800000000, 0.0221114400000000, -0.0040314300000000 ] - [ -0.0008899500000000, 0.0014695100000000, 0.0000775300000000 ] - [ -0.0013569600000000, 0.0000352200000000, -0.0020872800000000 ] - [ 0.0025429000000000, -0.0013572300000000, 0.0031851800000000 ] - [ 0.0003981900000000, 0.0008260100000000, -0.0008946100000000 ] - [ -0.0037393200000000, 0.0016807200000000, 0.0050106500000000 ] - [ -0.0008604700000000, 0.0014080100000000, 0.0008529900000000 ] - [ -0.0013425800000000, -0.0002002800000000, -0.0003012300000000 ] - [ 0.0000976200000000, 0.0002421800000000, -0.0002597700000000 ] - [ 0.0003756800000000, 0.0001848300000000, 0.0003699700000000 ] - [ 0.0000603300000000, -0.0003109700000000, 0.0003918100000000 ] - [ -0.0001408100000000, -0.0001024100000000, 0.0002855300000000 ] - [ 0.0002144400000000, -0.0001030700000000, 0.0003191300000000 ] - [ 0.0000339700000000, 0.0001233400000000, 0.0001399900000000 ] - [ 0.0022852600000000, 0.0005840900000000, 0.0007853500000000 ] - [ -0.0010396500000000, 0.0006835400000000, 0.0012837400000000 ] - [ 0.0000019800000000, -0.0035714100000000, 0.0073831700000000 ] - [ 0.2963020600000000, -0.1603505800000000, -0.0669501100000000 ] - [ 0.0012915300000000, 0.0111413600000000, 0.0007865000000000 ] - [ -0.0206637500000000, 0.0016088400000000, 0.0013921900000000 ] - [ 0.0001086000000000, 0.0002610800000000, 0.0004682500000000 ] - [ 0.0000409600000000, -0.0001923800000000, 0.0003336000000000 ] - [ -0.0001742800000000, -0.0006758000000000, 0.0003167300000000 ] - [ -0.0001259600000000, 0.0000561100000000, 0.0000781800000000 ] - [ 0.0000464400000000, -0.0001904200000000, 0.0001111100000000 ] - [ -0.0000551400000000, 0.0001512000000000, 0.0000697200000000 ] - [ -0.0000576500000000, 0.0001478300000000, 0.0001150600000000 ] - [ -0.0000932000000000, -0.0001329700000000, 0.0001010800000000 ] - [ 0.0001507100000000, -0.0000142400000000, 0.0001209700000000 ] - [ 0.0000565300000000, -0.0001000500000000, 0.0001793800000000 ] - [ 0.0000458300000000, 0.0000871700000000, 0.0001670600000000 ] - [ -0.0001195400000000, 0.0000363700000000, 0.0001389600000000 ] - [ 0.0001561100000000, 0.0000225200000000, 0.0001295400000000 ] - [ -0.0001085400000000, 0.0000908400000000, 0.0001058500000000 ] - [ -0.0001066700000000, -0.0001197700000000, 0.0001905200000000 ] - [ -0.0001437100000000, -0.0000179400000000, 0.0000322200000000 ] - [ -0.0000304700000000, -0.0000846700000000, 0.0001110800000000 ] - [ 0.0001479100000000, 0.0000239300000000, 0.0000170000000000 ] - [ -0.0005293800000000, -0.0002469700000000, -0.0004768500000000 ] - [ -0.0007765600000000, -0.0001380200000000, 0.0015523200000000 ] - [ -0.0001221500000000, 0.0002284000000000, 0.0001318300000000 ] - [ -0.0000469800000000, -0.0003266900000000, 0.0002853500000000 ] - [ 0.0001614000000000, 0.0000780300000000, 0.0004403300000000 ] - [ -0.0002285900000000, 0.0002666600000000, 0.0004557700000000 ] - [ 0.0002401900000000, 0.0001531200000000, 0.0004180500000000 ] - [ -0.0002316600000000, 0.0001337300000000, 0.0003957900000000 ] - [ 0.0000194500000000, -0.0002874600000000, 0.0004150200000000 ] - [ -0.0001563200000000, 0.0000606400000000, 0.0000914000000000 ] - [ -0.0000340700000000, -0.0001211300000000, 0.0001915900000000 ] - [ 0.0002759800000000, 0.0001440700000000, 0.0001702800000000 ] - [ 0.0004809100000000, 0.0003277300000000, 0.0001061900000000 ] - [ -0.0004346300000000, 0.0005419600000000, -0.0002848200000000 ] - [ -0.0000196200000000, -0.0014500500000000, 0.0000572500000000 ] - [ -0.0000286400000000, 0.0000142800000000, 0.0002795000000000 ] - [ -0.0000013800000000, 0.0004840800000000, 0.0014425800000000 ] - [ -0.0000620500000000, 0.0002652300000000, -0.0000254100000000 ] - [ 0.0002739900000000, -0.0002090800000000, -0.0002967600000000 ] - [ -0.0012843100000000, -0.0001659000000000, -0.0013018200000000 ] - [ 0.0022343900000000, -0.0008696100000000, -0.0021703100000000 ] - [ -0.0010802000000000, 0.0001714400000000, 0.0004143100000000 ] - [ 0.0025473600000000, -0.0007503700000000, 0.0016886100000000 ] - [ 0.0005214000000000, -0.0005610700000000, -0.0004724200000000 ] - [ 0.0000259000000000, 0.0001385700000000, 0.0002705000000000 ] - [ -0.0001403300000000, -0.0000644700000000, 0.0002825000000000 ] - [ 0.0001037100000000, -0.0000814000000000, 0.0002567900000000 ] - [ 0.0000154100000000, -0.0003089500000000, 0.0003225500000000 ] - [ 0.0003174800000000, 0.0001190600000000, 0.0004927400000000 ] - [ -0.0003061600000000, 0.0001253100000000, 0.0003622500000000 ] - [ -0.0003057900000000, 0.0000912600000000, 0.0002203500000000 ] - [ -0.0003263000000000, -0.0000455900000000, -0.0001513000000000 ] - [ -0.0001209100000000, 0.0000807900000000, -0.0011666200000000 ] - [ -0.1814007500000000, 0.1382853600000000, -0.0367991300000000 ] - [ -0.0013626500000000, -0.0021555800000000, -0.0017751200000000 ] - [ 0.0041874700000000, 0.0028189300000000, -0.0031250600000000 ] - [ -0.0000328300000000, 0.0000575700000000, 0.0000626500000000 ] - [ -0.0002756500000000, 0.0002170200000000, 0.0003331400000000 ] - [ 0.0005758500000000, 0.0006244100000000, -0.0001505000000000 ] - [ -0.0666278500000000, -0.0212072300000000, 0.0861490400000000 ] - [ 0.0008555900000000, -0.0006482600000000, 0.0009838000000000 ] - [ 0.0019560600000000, 0.0004766100000000, 0.0036881000000000 ] - [ 0.0001081200000000, 0.0000779800000000, -0.0004038700000000 ] - [ -0.0002016000000000, -0.0000051400000000, -0.0003474900000000 ] - [ 0.0000086100000000, -0.0001001100000000, -0.0004438500000000 ] - [ -0.0003573200000000, 0.0001784200000000, -0.0000194800000000 ] - [ 0.0001100100000000, -0.0003038700000000, -0.0000257700000000 ] - [ 0.0002534100000000, 0.0001943200000000, -0.0000434300000000 ] - [ -0.0002798100000000, 0.0002160900000000, -0.0000310400000000 ] - [ -0.0000483100000000, -0.0003511700000000, -0.0000272200000000 ] - [ 0.0003295800000000, 0.0001408500000000, -0.0000312900000000 ] - [ -0.0000248400000000, -0.0001513300000000, -0.0004099400000000 ] - [ 0.0001194200000000, 0.0000552700000000, -0.0004514300000000 ] - [ -0.0000796000000000, 0.0000796000000000, -0.0004383800000000 ] - [ 0.0000977000000000, 0.0000745300000000, -0.0004464100000000 ] - [ -0.0001236100000000, 0.0000478500000000, -0.0004222900000000 ] - [ 0.0000121200000000, -0.0001234800000000, -0.0004551500000000 ] - [ -0.0003020900000000, 0.0001034000000000, -0.0000246000000000 ] - [ 0.0000147500000000, -0.0003648000000000, -0.0000679400000000 ] - [ 0.0002888300000000, 0.0002162500000000, -0.0000218200000000 ] - [ 0.0001196600000000, 0.0003316900000000, 0.0000110300000000 ] - [ -0.0002073500000000, -0.0001099000000000, 0.0001432000000000 ] - [ 0.0000094300000000, -0.0002309400000000, 0.0001189400000000 ] - [ -0.0000489900000000, -0.0001402500000000, -0.0003407800000000 ] - [ 0.0000956300000000, 0.0000780100000000, -0.0005592300000000 ] - [ -0.0000818600000000, 0.0001136300000000, -0.0003982200000000 ] - [ 0.0003029500000000, 0.0001484300000000, -0.0001813000000000 ] - [ 0.0000769600000000, 0.0000740900000000, -0.0000385100000000 ] - [ 0.0001037800000000, -0.0003666100000000, 0.0017892100000000 ]- atom: 49 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0005039200000000, 0.0002308600000000, -0.0006108800000000 ] - [ -0.0000373200000000, 0.0000201600000000, 0.0009807100000000 ] - [ -0.0172731100000000, 0.0259152100000000, 0.0090590000000000 ] - [ -0.0000117200000000, 0.0000194000000000, -0.0000794200000000 ] - [ 0.0073455100000000, 0.0012066700000000, -0.0036693400000000 ] - [ -0.0000043300000000, -0.0000085100000000, -0.0002471200000000 ] - [ 0.0003719000000000, -0.0001506700000000, -0.0001166200000000 ] - [ 0.0006075600000000, 0.0004585200000000, 0.0010126500000000 ] - [ -0.0000189000000000, -0.0000262000000000, -0.0003140800000000 ] - [ -0.0018247700000000, -0.0017386400000000, 0.0023550200000000 ] - [ -0.0000833700000000, -0.0000431700000000, -0.0001241400000000 ] - [ -0.0022793100000000, -0.0021457800000000, -0.0017702000000000 ] - [ 0.0000024400000000, 0.0002283800000000, -0.0000599200000000 ] - [ -0.0002243000000000, 0.0000164000000000, 0.0000345400000000 ] - [ 0.0002020200000000, -0.0002037500000000, 0.0000466500000000 ] - [ 0.0016308400000000, 0.0001393500000000, 0.0004296900000000 ] - [ -0.0022724800000000, 0.0026124400000000, -0.0047006400000000 ] - [ -0.0000025100000000, -0.0018570000000000, 0.0000604600000000 ] - [ 0.0000437600000000, -0.0001138100000000, 0.0001125000000000 ] - [ -0.0000778600000000, 0.0000237100000000, 0.0000701900000000 ] - [ -0.0001164400000000, 0.0001741200000000, -0.0000031300000000 ] - [ -0.0000725100000000, -0.0001028100000000, -0.0000532100000000 ] - [ 0.0001313900000000, -0.0000133900000000, -0.0000539600000000 ] - [ -0.0000566500000000, 0.0001214700000000, -0.0000523400000000 ] - [ -0.0004414100000000, 0.0001862200000000, 0.0008630100000000 ] - [ -0.0076250800000000, -0.0086136700000000, 0.0001178700000000 ] - [ -0.0014758500000000, -0.0002621300000000, 0.0004352900000000 ] - [ -0.0004520700000000, -0.0031804300000000, -0.0031532000000000 ] - [ 0.0013054800000000, -0.0004550600000000, -0.0008000700000000 ] - [ -0.0012110800000000, 0.0015963300000000, 0.0002821300000000 ] - [ -0.0029518300000000, -0.0012069300000000, 0.0000946800000000 ] - [ -0.0203225400000000, 0.0282248600000000, -0.0051675700000000 ] - [ -0.0004387100000000, 0.0029532300000000, 0.0003204700000000 ] - [ -0.0008989300000000, -0.0004047500000000, -0.0013459700000000 ] - [ 0.0030601700000000, -0.0040349900000000, -0.0039059100000000 ] - [ 0.0001439900000000, 0.0013253700000000, -0.0014830700000000 ] - [ -0.0023816600000000, 0.0000598900000000, 0.0043989900000000 ] - [ -0.0014757300000000, 0.0020011300000000, 0.0016852100000000 ] - [ -0.0009416600000000, -0.0002824400000000, -0.0001114100000000 ] - [ 0.0000012000000000, 0.0001811100000000, -0.0001996600000000 ] - [ -0.0000448200000000, -0.0001801000000000, -0.0000999400000000 ] - [ 0.0001231700000000, -0.0000649400000000, -0.0001120300000000 ] - [ -0.0001135000000000, -0.0000746000000000, 0.0001502900000000 ] - [ 0.0001228500000000, -0.0000787800000000, 0.0001293600000000 ] - [ 0.0000028600000000, 0.0001265900000000, 0.0001150400000000 ] - [ 0.0027098000000000, 0.0044103900000000, 0.0085371900000000 ] - [ -0.0016728900000000, 0.0006087300000000, 0.0016701600000000 ] - [ 0.0017540700000000, -0.0023953600000000, 0.0011401600000000 ] - [ 0.2899947300000000, -0.3494982400000000, 0.1437440600000000 ] - [ -0.0022302400000000, 0.0223026400000000, 0.0012188400000000 ] - [ -0.0182672000000000, -0.0010288600000000, 0.0022056200000000 ] - [ -0.0000151400000000, 0.0005773600000000, 0.0008027700000000 ] - [ 0.0001464600000000, -0.0001735700000000, 0.0008699600000000 ] - [ 0.0002174200000000, -0.0001666000000000, 0.0002919800000000 ] - [ -0.0001149300000000, -0.0001067700000000, 0.0001408800000000 ] - [ 0.0001532700000000, -0.0000697200000000, 0.0000394200000000 ] - [ -0.0000489000000000, 0.0001697600000000, 0.0001095700000000 ] - [ -0.0000531900000000, 0.0001570700000000, 0.0000430600000000 ] - [ -0.0001121300000000, -0.0001136000000000, 0.0000314600000000 ] - [ 0.0001600700000000, -0.0000412600000000, 0.0000376500000000 ] - [ 0.0000045700000000, -0.0001210100000000, 0.0000525000000000 ] - [ 0.0001104000000000, 0.0000555500000000, 0.0000509700000000 ] - [ -0.0001079800000000, 0.0000728900000000, 0.0000504000000000 ] - [ 0.0001349100000000, 0.0000460500000000, 0.0000193100000000 ] - [ -0.0001284900000000, 0.0001037100000000, 0.0000286300000000 ] - [ 0.0000153600000000, -0.0001561100000000, 0.0000160800000000 ] - [ -0.0001652000000000, 0.0001538600000000, -0.0001133800000000 ] - [ 0.0000269500000000, -0.0000900500000000, 0.0000287700000000 ] - [ 0.0001207900000000, -0.0001461300000000, -0.0001934400000000 ] - [ -0.0002391000000000, -0.0000807500000000, -0.0001501600000000 ] - [ 0.0000047200000000, -0.0006165700000000, 0.0006917200000000 ] - [ -0.0000410200000000, 0.0001460200000000, 0.0002330600000000 ] - [ -0.0000515900000000, -0.0002971400000000, 0.0002729200000000 ] - [ 0.0002177200000000, 0.0001118000000000, 0.0003346600000000 ] - [ -0.0002318800000000, 0.0002081400000000, 0.0003488000000000 ] - [ 0.0002504900000000, 0.0001362200000000, 0.0003290600000000 ] - [ -0.0002453800000000, 0.0001435700000000, 0.0003308600000000 ] - [ -0.0000053600000000, -0.0002849200000000, 0.0003175500000000 ] - [ -0.0002555300000000, 0.0001690200000000, 0.0001197800000000 ] - [ 0.0000529200000000, -0.0001877000000000, 0.0000144300000000 ] - [ 0.0001461300000000, 0.0000023400000000, 0.0001195500000000 ] - [ 0.0014246100000000, 0.0005815500000000, 0.0002119400000000 ] - [ -0.0005295200000000, 0.0010456600000000, -0.0004214500000000 ] - [ 0.0003099900000000, -0.0006724400000000, -0.0003853500000000 ] - [ -0.0001999800000000, -0.0000542100000000, 0.0002583000000000 ] - [ 0.0002842500000000, -0.0001785900000000, -0.0000861300000000 ] - [ -0.0004585800000000, -0.0003943200000000, 0.0015589800000000 ] - [ 0.0007192000000000, 0.0007673100000000, -0.0004851500000000 ] - [ 0.0001117700000000, 0.0006967500000000, -0.0005222100000000 ] - [ 0.0029877700000000, 0.0005871100000000, -0.0037819800000000 ] - [ 0.0003225600000000, 0.0013603500000000, -0.0004162500000000 ] - [ 0.0028527500000000, 0.0038584200000000, 0.0034154900000000 ] - [ 0.0011268500000000, 0.0003654300000000, -0.0003086900000000 ] - [ -0.0000014900000000, 0.0000976400000000, 0.0001544700000000 ] - [ -0.0000825900000000, -0.0000396000000000, 0.0001693200000000 ] - [ 0.0000931100000000, -0.0000591900000000, 0.0001725300000000 ] - [ 0.0000531500000000, -0.0003021900000000, 0.0002623300000000 ] - [ 0.0002675400000000, 0.0001816400000000, 0.0002400000000000 ] - [ -0.0002522900000000, 0.0002205700000000, 0.0004495800000000 ] - [ -0.0000718000000000, 0.0001970700000000, 0.0001703200000000 ] - [ -0.0002225300000000, -0.0004473400000000, -0.0001006000000000 ] - [ -0.0003642000000000, 0.0002224500000000, -0.0019343700000000 ] - [ -0.2331294200000000, 0.1973529100000000, -0.0720108000000000 ] - [ -0.0031619600000000, -0.0041886100000000, -0.0032965900000000 ] - [ 0.0034930700000000, 0.0022730500000000, -0.0030920500000000 ] - [ 0.0002804600000000, -0.0000262800000000, 0.0000590900000000 ] - [ -0.0004798300000000, 0.0002783700000000, -0.0000878300000000 ] - [ 0.0000170700000000, -0.0000318800000000, 0.0001410300000000 ] - [ -0.0010372500000000, 0.0787739000000000, -0.0813374900000000 ] - [ 0.0015280400000000, -0.0000372300000000, 0.0022393600000000 ] - [ 0.0013958800000000, 0.0014961700000000, 0.0026194700000000 ] - [ -0.0000100200000000, 0.0000598400000000, -0.0004748500000000 ] - [ -0.0000643700000000, 0.0000279400000000, -0.0005943000000000 ] - [ 0.0000108500000000, -0.0001707900000000, -0.0004066700000000 ] - [ -0.0003424100000000, 0.0001350600000000, -0.0000112800000000 ] - [ 0.0000786900000000, -0.0003410000000000, -0.0000209700000000 ] - [ 0.0002743600000000, 0.0002192100000000, -0.0000313300000000 ] - [ -0.0002860300000000, 0.0002186200000000, -0.0000131800000000 ] - [ -0.0000441200000000, -0.0003580900000000, -0.0000120900000000 ] - [ 0.0003281500000000, 0.0001358900000000, -0.0000115000000000 ] - [ -0.0000296100000000, -0.0001491400000000, -0.0003614000000000 ] - [ 0.0001324200000000, 0.0000551400000000, -0.0003838400000000 ] - [ -0.0000983000000000, 0.0000920800000000, -0.0003784600000000 ] - [ 0.0001065000000000, 0.0000865200000000, -0.0003863500000000 ] - [ -0.0001272000000000, 0.0000513900000000, -0.0003912700000000 ] - [ 0.0000268400000000, -0.0001393200000000, -0.0003663500000000 ] - [ -0.0003216800000000, 0.0001435300000000, -0.0000233500000000 ] - [ 0.0000588100000000, -0.0003113000000000, 0.0000049100000000 ] - [ 0.0003031000000000, 0.0001953500000000, -0.0000488800000000 ] - [ -0.0002064300000000, 0.0001947500000000, 0.0000331100000000 ] - [ -0.0003966700000000, 0.0001591300000000, 0.0001298900000000 ] - [ -0.0000601700000000, -0.0004794300000000, 0.0002416400000000 ] - [ -0.0000642000000000, -0.0001786600000000, -0.0002700200000000 ] - [ 0.0001488100000000, 0.0000160500000000, -0.0002784600000000 ] - [ -0.0001119000000000, 0.0000397000000000, -0.0005513500000000 ] - [ 0.0003633300000000, 0.0000507200000000, -0.0002228600000000 ] - [ 0.0000483600000000, 0.0001911400000000, -0.0001217900000000 ] - [ 0.0003029600000000, -0.0004483900000000, 0.0027909700000000 ]- atom: 49 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0005115200000000, -0.0002241400000000, 0.0003815500000000 ] - [ 0.0000743400000000, -0.0000273200000000, -0.0012076600000000 ] - [ 0.0183301800000000, -0.0267962600000000, -0.0103388100000000 ] - [ 0.0000040000000000, -0.0000106700000000, 0.0002502200000000 ] - [ -0.0073824700000000, -0.0012157200000000, 0.0034875700000000 ] - [ 0.0000023800000000, 0.0000097300000000, 0.0000540700000000 ] - [ -0.0003779500000000, 0.0001653400000000, 0.0003286600000000 ] - [ -0.0006151100000000, -0.0004650500000000, -0.0007977300000000 ] - [ 0.0000233500000000, 0.0000281300000000, 0.0000684800000000 ] - [ 0.0018272100000000, 0.0017291700000000, -0.0026082400000000 ] - [ 0.0000848000000000, 0.0000410900000000, 0.0002985500000000 ] - [ 0.0022767700000000, 0.0021414800000000, 0.0019189600000000 ] - [ 0.0001231400000000, 0.0000297300000000, 0.0002388000000000 ] - [ -0.0000602200000000, -0.0000372200000000, 0.0001505000000000 ] - [ -0.0000354700000000, -0.0000331100000000, 0.0001261400000000 ] - [ -0.0017880000000000, -0.0003793700000000, -0.0002630200000000 ] - [ 0.0025173500000000, -0.0025522100000000, 0.0048432900000000 ] - [ -0.0001226100000000, 0.0021146800000000, 0.0001044600000000 ] - [ 0.0000808500000000, 0.0003741500000000, 0.0000674700000000 ] - [ -0.0002036700000000, -0.0000490000000000, 0.0001123400000000 ] - [ 0.0002868100000000, -0.0004124900000000, 0.0001826900000000 ] - [ -0.0000910400000000, -0.0001345000000000, 0.0002408000000000 ] - [ 0.0001626400000000, -0.0000179100000000, 0.0002400900000000 ] - [ -0.0000611200000000, 0.0001352900000000, 0.0002404600000000 ] - [ 0.0005691800000000, 0.0000766400000000, -0.0006897100000000 ] - [ 0.0074524800000000, 0.0086121000000000, 0.0000818700000000 ] - [ 0.0016375600000000, 0.0000123800000000, -0.0002630200000000 ] - [ 0.0002939800000000, 0.0029392900000000, 0.0033275500000000 ] - [ -0.0010182200000000, 0.0004337700000000, 0.0009763900000000 ] - [ 0.0010683200000000, -0.0013499500000000, -0.0000778100000000 ] - [ 0.0026474000000000, 0.0011199600000000, -0.0001581200000000 ] - [ 0.0204570400000000, -0.0284557700000000, 0.0050390200000000 ] - [ 0.0005132100000000, -0.0026485300000000, -0.0003838600000000 ] - [ 0.0008188200000000, 0.0007061600000000, 0.0012771100000000 ] - [ -0.0032498500000000, 0.0038161700000000, 0.0036600700000000 ] - [ 0.0001505300000000, -0.0014118400000000, 0.0014241500000000 ] - [ 0.0022755700000000, -0.0003947100000000, -0.0044588700000000 ] - [ 0.0018031900000000, -0.0019179400000000, -0.0017717500000000 ] - [ 0.0006971500000000, 0.0005150500000000, 0.0000265900000000 ] - [ 0.0001929900000000, 0.0000575200000000, 0.0000911800000000 ] - [ -0.0002671200000000, 0.0002233300000000, -0.0000201800000000 ] - [ -0.0000149100000000, -0.0002111700000000, -0.0000043600000000 ] - [ -0.0000788000000000, -0.0000157400000000, -0.0000065700000000 ] - [ 0.0000499900000000, -0.0000377900000000, 0.0000101500000000 ] - [ 0.0000125400000000, 0.0000859600000000, 0.0000343900000000 ] - [ -0.0027514600000000, -0.0041743200000000, -0.0083915000000000 ] - [ 0.0014983500000000, -0.0007279000000000, -0.0015203100000000 ] - [ -0.0015395800000000, 0.0022761800000000, -0.0009947100000000 ] - [ -0.2733696800000000, 0.3349301900000000, -0.1326111600000000 ] - [ 0.0027777100000000, -0.0224733800000000, -0.0006936600000000 ] - [ 0.0180042800000000, 0.0012988000000000, -0.0017140800000000 ] - [ 0.0005945000000000, -0.0003167800000000, -0.0003186200000000 ] - [ -0.0006522400000000, 0.0005249100000000, -0.0003883100000000 ] - [ -0.0002611200000000, -0.0004477500000000, 0.0001967400000000 ] - [ -0.0001760200000000, 0.0000100200000000, -0.0002205600000000 ] - [ 0.0000755100000000, -0.0001369600000000, -0.0001179200000000 ] - [ 0.0001066800000000, 0.0001298100000000, -0.0001829300000000 ] - [ -0.0000250000000000, 0.0001642200000000, -0.0001047900000000 ] - [ -0.0001324100000000, -0.0001058400000000, -0.0000881400000000 ] - [ 0.0001594000000000, -0.0000512900000000, -0.0000977100000000 ] - [ -0.0000980000000000, -0.0001560000000000, -0.0001578000000000 ] - [ 0.0001731400000000, 0.0000002200000000, -0.0001516800000000 ] - [ -0.0000854300000000, 0.0001487500000000, -0.0001556400000000 ] - [ 0.0001110500000000, 0.0001915500000000, -0.0001187800000000 ] - [ -0.0002021000000000, -0.0000090900000000, -0.0001275500000000 ] - [ 0.0000678800000000, -0.0001718200000000, -0.0001112700000000 ] - [ 0.0000056200000000, -0.0002291000000000, 0.0002544100000000 ] - [ 0.0001154200000000, -0.0000044900000000, 0.0001066500000000 ] - [ -0.0001080000000000, 0.0003211300000000, 0.0003362200000000 ] - [ 0.0002529100000000, 0.0002591400000000, 0.0003085600000000 ] - [ -0.0001463100000000, 0.0005278100000000, -0.0005495900000000 ] - [ 0.0001854600000000, -0.0002491100000000, -0.0000799300000000 ] - [ 0.0000012000000000, -0.0002760800000000, 0.0001898800000000 ] - [ 0.0003083500000000, 0.0001271900000000, 0.0001351800000000 ] - [ -0.0002258100000000, 0.0001236500000000, 0.0001124100000000 ] - [ 0.0002598400000000, 0.0001114200000000, 0.0001679700000000 ] - [ -0.0002188600000000, 0.0001654200000000, 0.0001674400000000 ] - [ -0.0000287300000000, -0.0002812900000000, 0.0001887900000000 ] - [ -0.0000452900000000, -0.0002660700000000, -0.0002020200000000 ] - [ 0.0001808300000000, -0.0000267700000000, -0.0000949700000000 ] - [ -0.0000861200000000, 0.0003061400000000, -0.0001963300000000 ] - [ -0.0014876400000000, -0.0002821500000000, -0.0002924000000000 ] - [ 0.0002978800000000, -0.0012437700000000, 0.0003452200000000 ] - [ -0.0000126100000000, 0.0005779500000000, 0.0003078800000000 ] - [ 0.0000958700000000, -0.0002406600000000, -0.0003677400000000 ] - [ 0.0000232500000000, 0.0002336800000000, -0.0000225400000000 ] - [ 0.0002533600000000, 0.0006318200000000, -0.0016661700000000 ] - [ -0.0005200500000000, -0.0005494000000000, 0.0003817400000000 ] - [ -0.0003988900000000, -0.0006300000000000, 0.0004220800000000 ] - [ -0.0029201800000000, -0.0008347700000000, 0.0036928400000000 ] - [ -0.0004442000000000, -0.0013998800000000, 0.0005676200000000 ] - [ -0.0027753200000000, -0.0038638800000000, -0.0032735300000000 ] - [ -0.0011043200000000, -0.0002337400000000, 0.0004670600000000 ] - [ -0.0000337500000000, 0.0000272600000000, -0.0000126100000000 ] - [ -0.0000063100000000, -0.0000533400000000, -0.0000266800000000 ] - [ 0.0000264500000000, 0.0000285700000000, -0.0000366400000000 ] - [ 0.0000089000000000, -0.0003223700000000, 0.0002205600000000 ] - [ 0.0002455300000000, 0.0001730000000000, 0.0002512600000000 ] - [ -0.0002987000000000, 0.0000424400000000, 0.0000323100000000 ] - [ 0.0005281500000000, 0.0001347600000000, 0.0003051500000000 ] - [ -0.0002891400000000, 0.0006623800000000, 0.0005757900000000 ] - [ 0.0004306100000000, -0.0007829000000000, 0.0024263000000000 ] - [ 0.2151870700000000, -0.1838134000000000, 0.0640584500000000 ] - [ 0.0032815100000000, 0.0034802900000000, 0.0033335800000000 ] - [ -0.0029332500000000, -0.0018419800000000, 0.0031098000000000 ] - [ -0.0008414100000000, 0.0004713200000000, -0.0000548200000000 ] - [ 0.0003742700000000, -0.0009753600000000, 0.0000951500000000 ] - [ 0.0006270200000000, 0.0002718500000000, -0.0001339700000000 ] - [ 0.0003240300000000, -0.0771075700000000, 0.0796285300000000 ] - [ -0.0012417600000000, 0.0001327100000000, -0.0028936100000000 ] - [ -0.0016287000000000, -0.0013058800000000, -0.0032675500000000 ] - [ 0.0002370900000000, 0.0001529900000000, -0.0001534800000000 ] - [ -0.0002354400000000, 0.0000649200000000, -0.0000304300000000 ] - [ 0.0000574900000000, -0.0001320800000000, -0.0002235000000000 ] - [ -0.0003286900000000, 0.0001238800000000, 0.0000187800000000 ] - [ 0.0000323900000000, -0.0003677200000000, 0.0000285300000000 ] - [ 0.0002799900000000, 0.0002311300000000, 0.0000406500000000 ] - [ -0.0002701700000000, 0.0002138700000000, 0.0000182500000000 ] - [ -0.0000516300000000, -0.0003383400000000, 0.0000170900000000 ] - [ 0.0003243100000000, 0.0001295200000000, 0.0000159500000000 ] - [ -0.0000411000000000, -0.0001590200000000, -0.0002640400000000 ] - [ 0.0001678600000000, 0.0000389500000000, -0.0002445400000000 ] - [ -0.0001353100000000, 0.0001247600000000, -0.0002435700000000 ] - [ 0.0001255100000000, 0.0001178600000000, -0.0002480600000000 ] - [ -0.0001668100000000, 0.0000487200000000, -0.0002401300000000 ] - [ 0.0000317700000000, -0.0001610500000000, -0.0002723400000000 ] - [ -0.0003436000000000, 0.0001209900000000, 0.0000301300000000 ] - [ 0.0000459600000000, -0.0003907400000000, 0.0000030000000000 ] - [ 0.0002496800000000, 0.0002462100000000, 0.0000583000000000 ] - [ -0.0003549400000000, 0.0002571000000000, -0.0000245400000000 ] - [ 0.0002859100000000, -0.0008642500000000, -0.0001196500000000 ] - [ 0.0007324400000000, 0.0007397900000000, -0.0002327500000000 ] - [ -0.0000061400000000, -0.0001247000000000, -0.0003562800000000 ] - [ 0.0001471100000000, 0.0000757800000000, -0.0003503500000000 ] - [ -0.0001175100000000, 0.0001745700000000, -0.0000710000000000 ] - [ -0.0001334200000000, 0.0001654700000000, -0.0004023700000000 ] - [ -0.0003520300000000, -0.0000982400000000, -0.0005008300000000 ] - [ -0.0002300100000000, 0.0001414100000000, -0.0034340100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007508100000000, -0.0005460600000000, -0.0023970100000000 ] - [ -0.0050311700000000, 0.0017776600000000, -0.0034892100000000 ] - [ -0.0103581300000000, 0.0095657800000000, 0.0309305100000000 ] - [ -0.0001691300000000, 0.0000663700000000, -0.0019914200000000 ] - [ 0.0002727500000000, -0.0022375800000000, 0.0053480300000000 ] - [ -0.0000425900000000, 0.0000031700000000, -0.0019429700000000 ] - [ 0.0009611900000000, -0.0013116200000000, -0.0018980500000000 ] - [ -0.0000138400000000, 0.0000578900000000, -0.0006334700000000 ] - [ 0.0001174800000000, -0.0001218600000000, -0.0018792800000000 ] - [ -0.0006427300000000, 0.0004191900000000, 0.0023587700000000 ] - [ -0.0001233700000000, 0.0000592100000000, -0.0019612100000000 ] - [ 0.0001985300000000, -0.0000226800000000, 0.0028607400000000 ] - [ -0.0001494500000000, -0.0005301000000000, -0.0018680400000000 ] - [ 0.0005416400000000, 0.0003711200000000, -0.0022166700000000 ] - [ -0.0002575300000000, 0.0000918300000000, -0.0011341000000000 ] - [ -0.0006739200000000, -0.0005259500000000, 0.0009467600000000 ] - [ 0.0073390000000000, -0.0077396000000000, -0.0027786600000000 ] - [ 0.0002092800000000, 0.0007047900000000, 0.0012240900000000 ] - [ 0.0001081700000000, -0.0001572200000000, -0.0013273500000000 ] - [ 0.0003817700000000, 0.0000568200000000, -0.0014547800000000 ] - [ -0.0004005600000000, 0.0003332900000000, -0.0015662900000000 ] - [ 0.0001171400000000, 0.0000325800000000, -0.0015400400000000 ] - [ -0.0001025100000000, 0.0000962200000000, -0.0015780700000000 ] - [ -0.0000051000000000, -0.0001080400000000, -0.0015478000000000 ] - [ -0.0002086300000000, 0.0012079600000000, 0.0037495100000000 ] - [ 0.0016973400000000, 0.0010503800000000, 0.0051059800000000 ] - [ 0.0006826100000000, -0.0003001800000000, 0.0034988300000000 ] - [ -0.0008604200000000, -0.0023091200000000, -0.0035831900000000 ] - [ 0.0008855000000000, -0.0006557500000000, 0.0000600800000000 ] - [ -0.0025968700000000, 0.0034906800000000, -0.0054185800000000 ] - [ -0.0000320200000000, -0.0004633600000000, -0.0015662800000000 ] - [ 0.0056650000000000, -0.0067951500000000, -0.0043977400000000 ] - [ -0.0000945400000000, 0.0001506400000000, -0.0012111200000000 ] - [ 0.0022752300000000, 0.0002759900000000, 0.0002822500000000 ] - [ -0.0049529600000000, -0.0004004600000000, 0.0201071700000000 ] - [ 0.0005062500000000, -0.0011198300000000, -0.0004986600000000 ] - [ -0.0052054600000000, 0.0008831600000000, -0.0008710300000000 ] - [ 0.0004875100000000, 0.0001003400000000, -0.0019293500000000 ] - [ -0.0003469100000000, 0.0010895700000000, -0.0016910900000000 ] - [ 0.0003964400000000, -0.0004608600000000, 0.0006973300000000 ] - [ 0.0011859300000000, 0.0011101800000000, 0.0022477400000000 ] - [ -0.0002980600000000, -0.0008859300000000, 0.0019750900000000 ] - [ -0.0004029600000000, -0.0004125600000000, 0.0012838100000000 ] - [ 0.0005829900000000, -0.0001935200000000, 0.0012451000000000 ] - [ -0.0000153500000000, 0.0003497200000000, 0.0008708400000000 ] - [ 0.0036624900000000, 0.0112840200000000, 0.0142723600000000 ] - [ -0.0008314200000000, 0.0005957900000000, -0.0003389600000000 ] - [ -0.0035205200000000, -0.0044162300000000, 0.0106098200000000 ] - [ 0.0730191900000000, 0.2058393000000000, -0.4095933200000000 ] - [ -0.0006052700000000, -0.0016033400000000, -0.0035117500000000 ] - [ 0.0006809800000000, 0.0001822900000000, -0.0035046300000000 ] - [ 0.0003609700000000, 0.0001415800000000, -0.0000769900000000 ] - [ -0.0002016900000000, 0.0006044100000000, -0.0000612400000000 ] - [ -0.0014490300000000, -0.0020142500000000, 0.0000707800000000 ] - [ -0.0002002600000000, 0.0005682400000000, 0.0005525500000000 ] - [ -0.0002503500000000, -0.0004251200000000, 0.0005818100000000 ] - [ 0.0001508300000000, 0.0000025400000000, 0.0004080800000000 ] - [ -0.0002017000000000, 0.0000451500000000, 0.0007341400000000 ] - [ 0.0000690300000000, -0.0002030000000000, 0.0007036200000000 ] - [ 0.0001438700000000, 0.0001536900000000, 0.0007494600000000 ] - [ 0.0005199600000000, 0.0000944700000000, 0.0011881300000000 ] - [ -0.0003385300000000, 0.0003823200000000, 0.0011294900000000 ] - [ -0.0002111600000000, -0.0004118100000000, 0.0010869300000000 ] - [ 0.0002565200000000, -0.0005174600000000, 0.0011666000000000 ] - [ 0.0002461200000000, 0.0003995000000000, 0.0010869400000000 ] - [ -0.0004787700000000, 0.0000500200000000, 0.0010788800000000 ] - [ -0.0004378400000000, -0.0001085600000000, 0.0008542300000000 ] - [ 0.0002857300000000, -0.0001220700000000, 0.0007290900000000 ] - [ 0.0001274800000000, 0.0002635900000000, 0.0007723300000000 ] - [ -0.0002038600000000, 0.0002922700000000, 0.0001678300000000 ] - [ -0.0028151900000000, 0.0007144400000000, 0.0027872100000000 ] - [ -0.0003341400000000, 0.0006407900000000, -0.0002294700000000 ] - [ -0.0001101600000000, -0.0003110500000000, 0.0008277400000000 ] - [ 0.0001795300000000, -0.0000736700000000, 0.0011750300000000 ] - [ -0.0002340000000000, 0.0004596900000000, 0.0010511400000000 ] - [ 0.0001819900000000, 0.0002641200000000, 0.0011203000000000 ] - [ -0.0002930600000000, 0.0000331500000000, 0.0010589300000000 ] - [ 0.0001339800000000, -0.0003042300000000, 0.0010538000000000 ] - [ -0.0003329600000000, 0.0003352700000000, 0.0007356500000000 ] - [ -0.0001982000000000, -0.0001414300000000, 0.0007461800000000 ] - [ 0.0004198000000000, -0.0000848500000000, 0.0009245500000000 ] - [ 0.0024059900000000, 0.0006866700000000, 0.0003861400000000 ] - [ -0.0000844900000000, 0.0000715900000000, -0.0000927900000000 ] - [ -0.0003006400000000, -0.0017622700000000, 0.0002730500000000 ] - [ -0.0003904200000000, 0.0000747300000000, 0.0002820500000000 ] - [ -0.0004745700000000, 0.0007466200000000, 0.0025353200000000 ] - [ -0.0005518000000000, -0.0010413500000000, 0.0026655100000000 ] - [ -0.0000409300000000, 0.0012794400000000, -0.0021888400000000 ] - [ -0.0008299900000000, -0.0008739700000000, -0.0019183500000000 ] - [ 0.0009411900000000, -0.0015879800000000, -0.0014929000000000 ] - [ 0.0004639500000000, 0.0004430700000000, -0.0017471600000000 ] - [ -0.0012713100000000, 0.0029742700000000, -0.0028121300000000 ] - [ 0.0002778500000000, -0.0008606700000000, -0.0018176900000000 ] - [ 0.0001045700000000, 0.0004331000000000, 0.0010427200000000 ] - [ -0.0004650300000000, -0.0001313000000000, 0.0011050900000000 ] - [ 0.0003508400000000, -0.0003208000000000, 0.0010706700000000 ] - [ -0.0000117700000000, -0.0003068200000000, 0.0008294300000000 ] - [ 0.0003678100000000, -0.0000057300000000, 0.0010574700000000 ] - [ -0.0001913100000000, 0.0003062000000000, 0.0011700100000000 ] - [ -0.0003259200000000, 0.0000974800000000, -0.0000737000000000 ] - [ 0.0002819500000000, -0.0002997000000000, -0.0000582600000000 ] - [ 0.0000973300000000, -0.0002684100000000, 0.0000798900000000 ] - [ 0.0574799700000000, -0.0696670700000000, 0.0695408400000000 ] - [ 0.0005164100000000, -0.0003421700000000, 0.0002065400000000 ] - [ 0.0003458900000000, -0.0000519600000000, 0.0000487900000000 ] - [ -0.0006007500000000, 0.0002289300000000, 0.0000900200000000 ] - [ -0.0002997000000000, -0.0009266200000000, -0.0002715600000000 ] - [ 0.0024537900000000, 0.0028332600000000, -0.0002194000000000 ] - [ -0.1168680000000000, -0.1430813900000000, 0.2771501800000000 ] - [ 0.0002088700000000, 0.0011869700000000, 0.0007496800000000 ] - [ -0.0027838300000000, 0.0005996500000000, 0.0004170300000000 ] - [ 0.0002438800000000, 0.0001472200000000, -0.0004538800000000 ] - [ -0.0002204600000000, 0.0000023600000000, -0.0005529700000000 ] - [ -0.0000877500000000, -0.0000863200000000, -0.0007069500000000 ] - [ -0.0003751600000000, 0.0002164800000000, -0.0001356700000000 ] - [ 0.0001434900000000, -0.0002195200000000, -0.0001505800000000 ] - [ 0.0003115000000000, 0.0001427200000000, -0.0001733300000000 ] - [ -0.0002729900000000, 0.0002066200000000, -0.0001828500000000 ] - [ -0.0000466000000000, -0.0003384700000000, -0.0001695900000000 ] - [ 0.0003143200000000, 0.0001402000000000, -0.0001757300000000 ] - [ 0.0000304100000000, -0.0000737600000000, -0.0008976600000000 ] - [ -0.0000157400000000, 0.0000403300000000, -0.0009699900000000 ] - [ -0.0000115000000000, -0.0000164900000000, -0.0009264000000000 ] - [ 0.0000314200000000, -0.0000434300000000, -0.0010054500000000 ] - [ 0.0000024500000000, 0.0000483900000000, -0.0009532700000000 ] - [ -0.0000358100000000, -0.0000192600000000, -0.0009449800000000 ] - [ -0.0002884500000000, 0.0000979600000000, -0.0001392000000000 ] - [ 0.0000420500000000, -0.0002891100000000, -0.0001944100000000 ] - [ 0.0003297300000000, 0.0001796300000000, -0.0002401500000000 ] - [ 0.0003282400000000, 0.0002810700000000, 0.0000464500000000 ] - [ -0.0005397900000000, 0.0002849500000000, 0.0000710000000000 ] - [ 0.0002498700000000, 0.0000757200000000, 0.0000291500000000 ] - [ -0.0000533200000000, -0.0000707500000000, -0.0006445500000000 ] - [ -0.0000244800000000, 0.0000600900000000, -0.0009587300000000 ] - [ -0.0000746100000000, -0.0000354300000000, -0.0010907200000000 ] - [ 0.0001544900000000, 0.0002018900000000, 0.0004574600000000 ] - [ -0.0004131500000000, -0.0000545200000000, 0.0005099100000000 ] - [ -0.0000966700000000, 0.0000309900000000, 0.0000170400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007663200000000, 0.0005521500000000, 0.0021670900000000 ] - [ 0.0050533500000000, -0.0017647700000000, 0.0032392700000000 ] - [ 0.0113019700000000, -0.0104362000000000, -0.0313945400000000 ] - [ 0.0001599400000000, -0.0000577600000000, 0.0021731200000000 ] - [ -0.0003156900000000, 0.0022181800000000, -0.0055065100000000 ] - [ 0.0000405900000000, -0.0000023600000000, 0.0017515100000000 ] - [ -0.0009674700000000, 0.0013180800000000, 0.0021246600000000 ] - [ 0.0000043600000000, -0.0000646100000000, 0.0008460800000000 ] - [ -0.0001134400000000, 0.0001229300000000, 0.0016348200000000 ] - [ 0.0006594700000000, -0.0004166100000000, -0.0026361100000000 ] - [ 0.0001266800000000, -0.0000613200000000, 0.0021468500000000 ] - [ -0.0001878100000000, 0.0000246700000000, -0.0026659400000000 ] - [ 0.0002698000000000, 0.0007836500000000, 0.0020426000000000 ] - [ -0.0008214100000000, -0.0003933000000000, 0.0023981400000000 ] - [ 0.0004230900000000, -0.0003223000000000, 0.0013059900000000 ] - [ 0.0004906000000000, 0.0002796900000000, -0.0007639800000000 ] - [ -0.0070355300000000, 0.0077667800000000, 0.0029039400000000 ] - [ -0.0003297300000000, -0.0004418600000000, -0.0010357500000000 ] - [ 0.0000118200000000, 0.0004138300000000, 0.0015048600000000 ] - [ -0.0006589100000000, -0.0000830100000000, 0.0016343100000000 ] - [ 0.0005711900000000, -0.0005694400000000, 0.0017442500000000 ] - [ -0.0002811100000000, -0.0002672500000000, 0.0017250100000000 ] - [ 0.0003938700000000, -0.0001295800000000, 0.0017617500000000 ] - [ -0.0001099900000000, 0.0003637200000000, 0.0017334000000000 ] - [ 0.0003359700000000, -0.0009471200000000, -0.0035732100000000 ] - [ -0.0018897600000000, -0.0010215600000000, -0.0049065300000000 ] - [ -0.0005126900000000, 0.0000656000000000, -0.0033239300000000 ] - [ 0.0006935900000000, 0.0020490400000000, 0.0037360900000000 ] - [ -0.0006032200000000, 0.0006301600000000, 0.0001045000000000 ] - [ 0.0024930000000000, -0.0032542000000000, 0.0056071900000000 ] - [ -0.0002780300000000, 0.0003699100000000, 0.0015024500000000 ] - [ -0.0052802200000000, 0.0063505400000000, 0.0043730000000000 ] - [ 0.0001745500000000, 0.0001687600000000, 0.0011511900000000 ] - [ -0.0023099300000000, 0.0000233400000000, -0.0003315600000000 ] - [ 0.0046991400000000, 0.0000970000000000, -0.0201041400000000 ] - [ -0.0002144200000000, 0.0010170900000000, 0.0004328700000000 ] - [ 0.0050851800000000, -0.0012144300000000, 0.0007761900000000 ] - [ -0.0001584100000000, -0.0000143200000000, 0.0018226000000000 ] - [ 0.0001079300000000, -0.0008470700000000, 0.0015885500000000 ] - [ -0.0002042100000000, 0.0006954300000000, -0.0008049600000000 ] - [ -0.0014937900000000, -0.0010661000000000, -0.0023614100000000 ] - [ 0.0004076200000000, 0.0006081300000000, -0.0020878700000000 ] - [ 0.0002100300000000, 0.0003205500000000, -0.0011368500000000 ] - [ -0.0004098300000000, 0.0000776700000000, -0.0011047500000000 ] - [ 0.0000298200000000, -0.0001377300000000, -0.0007204600000000 ] - [ -0.0037501800000000, -0.0112259500000000, -0.0143139700000000 ] - [ 0.0006559500000000, -0.0007183300000000, 0.0004970700000000 ] - [ 0.0038112000000000, 0.0043856600000000, -0.0105998900000000 ] - [ -0.0658658500000000, -0.1933653200000000, 0.3937813100000000 ] - [ 0.0010511400000000, 0.0019525900000000, 0.0039654300000000 ] - [ -0.0012199500000000, 0.0000693800000000, 0.0039725000000000 ] - [ 0.0002211400000000, 0.0001108000000000, 0.0005519700000000 ] - [ -0.0003023500000000, -0.0002407100000000, 0.0005368000000000 ] - [ 0.0013887400000000, 0.0013883800000000, 0.0004135800000000 ] - [ -0.0000911000000000, -0.0006748800000000, -0.0006342600000000 ] - [ 0.0004891600000000, 0.0002246500000000, -0.0006620800000000 ] - [ -0.0001032200000000, 0.0003022100000000, -0.0004851300000000 ] - [ 0.0001214600000000, 0.0002668400000000, -0.0007831600000000 ] - [ -0.0003039400000000, -0.0000152400000000, -0.0007475900000000 ] - [ 0.0001692100000000, -0.0002390600000000, -0.0007962200000000 ] - [ -0.0006083900000000, -0.0003749600000000, -0.0012852400000000 ] - [ 0.0006222600000000, -0.0003205500000000, -0.0012222300000000 ] - [ 0.0000120500000000, 0.0006303600000000, -0.0011834900000000 ] - [ -0.0000237600000000, 0.0007559000000000, -0.0012710400000000 ] - [ -0.0005706000000000, -0.0003163600000000, -0.0011913300000000 ] - [ 0.0005685400000000, -0.0003667200000000, -0.0011786300000000 ] - [ 0.0002790400000000, 0.0000326000000000, -0.0007149900000000 ] - [ -0.0001444600000000, 0.0000250700000000, -0.0005946700000000 ] - [ -0.0001128900000000, -0.0000875500000000, -0.0006297000000000 ] - [ 0.0002114300000000, -0.0001105300000000, -0.0000107800000000 ] - [ 0.0026706100000000, -0.0008115200000000, -0.0026440700000000 ] - [ 0.0004790800000000, -0.0007292200000000, 0.0003711500000000 ] - [ 0.0000668000000000, -0.0002591800000000, -0.0003649700000000 ] - [ 0.0003404800000000, 0.0003168700000000, -0.0007035500000000 ] - [ -0.0002248700000000, -0.0001342900000000, -0.0005895100000000 ] - [ 0.0003365900000000, -0.0000243800000000, -0.0006289300000000 ] - [ -0.0001688600000000, 0.0002863100000000, -0.0005663000000000 ] - [ -0.0001785400000000, -0.0002658200000000, -0.0005529300000000 ] - [ 0.0000355200000000, -0.0004387100000000, -0.0008163100000000 ] - [ 0.0004355800000000, -0.0000694400000000, -0.0008238700000000 ] - [ -0.0003661800000000, 0.0003956300000000, -0.0010004500000000 ] - [ -0.0024802500000000, -0.0003867500000000, -0.0004724000000000 ] - [ -0.0001572300000000, -0.0002676100000000, 0.0000196200000000 ] - [ 0.0005933900000000, 0.0016681900000000, -0.0003529300000000 ] - [ 0.0002966900000000, -0.0003701400000000, -0.0003812300000000 ] - [ 0.0007784200000000, -0.0006901300000000, -0.0026442300000000 ] - [ 0.0003489300000000, 0.0012873100000000, -0.0027811500000000 ] - [ 0.0002478300000000, -0.0010689700000000, 0.0020988900000000 ] - [ 0.0005377000000000, 0.0009447300000000, 0.0018267000000000 ] - [ -0.0008809000000000, 0.0013122800000000, 0.0014222000000000 ] - [ -0.0005888600000000, -0.0004866400000000, 0.0018893100000000 ] - [ 0.0013418500000000, -0.0030422100000000, 0.0029094100000000 ] - [ -0.0002525600000000, 0.0009867700000000, 0.0019625200000000 ] - [ -0.0001286900000000, -0.0003072800000000, -0.0008931500000000 ] - [ 0.0003693000000000, 0.0000470400000000, -0.0009545700000000 ] - [ -0.0002367500000000, 0.0002798900000000, -0.0009268500000000 ] - [ 0.0000905300000000, -0.0003278000000000, -0.0003582200000000 ] - [ 0.0001451500000000, 0.0003798600000000, -0.0005785000000000 ] - [ -0.0003772200000000, -0.0000540000000000, -0.0007029600000000 ] - [ 0.0007852100000000, 0.0002295600000000, 0.0005515000000000 ] - [ -0.0007905500000000, 0.0005218000000000, 0.0005354100000000 ] - [ -0.0000325200000000, -0.0002918300000000, 0.0004191400000000 ] - [ -0.0581871100000000, 0.0699713500000000, -0.0678355200000000 ] - [ -0.0004200300000000, -0.0003596100000000, -0.0002180400000000 ] - [ 0.0002055400000000, 0.0004875800000000, -0.0000617600000000 ] - [ 0.0000371900000000, 0.0002176400000000, -0.0000839600000000 ] - [ 0.0001913000000000, 0.0002180600000000, 0.0002727500000000 ] - [ -0.0017959700000000, -0.0025774200000000, 0.0002245700000000 ] - [ 0.1087287500000000, 0.1308558400000000, -0.2621977600000000 ] - [ 0.0000753200000000, -0.0010470900000000, -0.0013830000000000 ] - [ 0.0024855900000000, -0.0004018300000000, -0.0010423000000000 ] - [ -0.0000136000000000, 0.0000676100000000, -0.0001717200000000 ] - [ -0.0000820400000000, 0.0000910500000000, -0.0000702800000000 ] - [ 0.0001550000000000, -0.0002183200000000, 0.0000766000000000 ] - [ -0.0002967000000000, 0.0000429000000000, 0.0001426100000000 ] - [ -0.0000325300000000, -0.0004896900000000, 0.0001571700000000 ] - [ 0.0002438300000000, 0.0003072600000000, 0.0001819700000000 ] - [ -0.0002845700000000, 0.0002267800000000, 0.0001868800000000 ] - [ -0.0000495800000000, -0.0003593600000000, 0.0001736800000000 ] - [ 0.0003386500000000, 0.0001250500000000, 0.0001794200000000 ] - [ -0.0001008600000000, -0.0002363800000000, 0.0002723600000000 ] - [ 0.0003171300000000, 0.0000546700000000, 0.0003417700000000 ] - [ -0.0002237600000000, 0.0002336500000000, 0.0003042600000000 ] - [ 0.0002023600000000, 0.0002491900000000, 0.0003718400000000 ] - [ -0.0002987500000000, 0.0000525700000000, 0.0003224500000000 ] - [ 0.0000939500000000, -0.0002829600000000, 0.0003055000000000 ] - [ -0.0003778900000000, 0.0001670000000000, 0.0001438800000000 ] - [ 0.0000624600000000, -0.0004139800000000, 0.0002001600000000 ] - [ 0.0002223000000000, 0.0002621200000000, 0.0002484800000000 ] - [ -0.0008907600000000, 0.0001710500000000, -0.0000389800000000 ] - [ 0.0004313000000000, -0.0009963000000000, -0.0000629100000000 ] - [ 0.0004225300000000, 0.0001853500000000, -0.0000228000000000 ] - [ -0.0000160100000000, -0.0002350400000000, 0.0000166100000000 ] - [ 0.0003226600000000, 0.0000338800000000, 0.0003296800000000 ] - [ -0.0001573300000000, 0.0002508900000000, 0.0004711900000000 ] - [ 0.0000750500000000, 0.0000144500000000, -0.0010877300000000 ] - [ 0.0001078300000000, 0.0001475000000000, -0.0011353400000000 ] - [ 0.0001667800000000, -0.0003380300000000, -0.0006685200000000 ]- atom: 103 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001624300000000, -0.0002242400000000, -0.0004663600000000 ] - [ 0.0007269900000000, -0.0004820100000000, 0.0007030400000000 ] - [ 0.0075877200000000, -0.0061210200000000, -0.0058915800000000 ] - [ 0.0000160300000000, -0.0000172200000000, 0.0000772800000000 ] - [ 0.0077893300000000, 0.0002542800000000, -0.0048686100000000 ] - [ 0.0000046400000000, 0.0000154400000000, -0.0001066900000000 ] - [ 0.0000849400000000, 0.0002118600000000, -0.0000010400000000 ] - [ 0.0006179600000000, 0.0002600800000000, 0.0011824200000000 ] - [ -0.0000158200000000, 0.0000213400000000, -0.0001515400000000 ] - [ -0.0009205300000000, -0.0001564900000000, 0.0013689000000000 ] - [ -0.0000402900000000, 0.0000264700000000, 0.0000235000000000 ] - [ -0.0008643000000000, -0.0002822500000000, -0.0010151300000000 ] - [ 0.0000774300000000, 0.0002105000000000, 0.0001542800000000 ] - [ -0.0002155700000000, -0.0000266100000000, 0.0001800200000000 ] - [ 0.0001231300000000, -0.0001718300000000, 0.0000437000000000 ] - [ 0.0009001300000000, 0.0001408200000000, -0.0001781000000000 ] - [ -0.0037552400000000, 0.0019121300000000, -0.0009354500000000 ] - [ 0.0001284800000000, -0.0009770100000000, -0.0007014900000000 ] - [ 0.0000423900000000, -0.0000073500000000, 0.0002493900000000 ] - [ 0.0000493000000000, 0.0000051600000000, 0.0000941600000000 ] - [ -0.0000771100000000, 0.0000613600000000, 0.0001642900000000 ] - [ -0.0000964500000000, -0.0001181200000000, 0.0000676400000000 ] - [ 0.0001657100000000, -0.0000227100000000, 0.0000727300000000 ] - [ -0.0000576600000000, 0.0001301700000000, 0.0000692000000000 ] - [ -0.0002357700000000, 0.0018730200000000, -0.0000452000000000 ] - [ -0.0149020200000000, -0.0043086300000000, -0.0024422100000000 ] - [ 0.0011962700000000, 0.0007986800000000, 0.0000330600000000 ] - [ -0.0004577800000000, -0.0009204500000000, -0.0009694000000000 ] - [ 0.0008680300000000, -0.0004689600000000, 0.0000184900000000 ] - [ -0.0009590500000000, 0.0018810800000000, -0.0024022800000000 ] - [ -0.0013090300000000, -0.0012894300000000, 0.0001660200000000 ] - [ -0.0005736000000000, 0.0213837000000000, -0.0010984400000000 ] - [ -0.0018395600000000, 0.0010088700000000, 0.0001034400000000 ] - [ -0.0009623500000000, 0.0000901200000000, -0.0004824600000000 ] - [ 0.0015746200000000, -0.0011662000000000, -0.0037007400000000 ] - [ 0.0001258100000000, 0.0009452700000000, -0.0003046200000000 ] - [ 0.0014940000000000, -0.0006993100000000, 0.0029204500000000 ] - [ -0.0010065200000000, 0.0012876700000000, 0.0019288100000000 ] - [ -0.0006430300000000, -0.0002340300000000, 0.0003739500000000 ] - [ 0.0000425400000000, 0.0001834300000000, -0.0000786600000000 ] - [ -0.0002368000000000, -0.0001477600000000, -0.0002894800000000 ] - [ 0.0000308800000000, 0.0000661200000000, -0.0001773600000000 ] - [ -0.0000896200000000, -0.0000254200000000, 0.0000299000000000 ] - [ 0.0000816800000000, -0.0000621800000000, 0.0000569600000000 ] - [ 0.0000016000000000, 0.0001334700000000, 0.0000956300000000 ] - [ 0.0011303200000000, 0.0017857000000000, 0.0025996400000000 ] - [ -0.0007934600000000, 0.0004299300000000, 0.0004731700000000 ] - [ -0.0003620100000000, -0.0008325600000000, 0.0028764600000000 ] - [ 0.1811746200000000, -0.1613309800000000, 0.0600674600000000 ] - [ -0.0005923400000000, 0.0045080300000000, 0.0004485600000000 ] - [ -0.0019098400000000, 0.0001209100000000, 0.0000163400000000 ] - [ 0.0002225700000000, 0.0002164200000000, 0.0004966800000000 ] - [ -0.0001153400000000, -0.0000599000000000, 0.0005504400000000 ] - [ 0.0003002200000000, -0.0000445800000000, 0.0003323000000000 ] - [ -0.0001147800000000, -0.0001322300000000, -0.0000103700000000 ] - [ 0.0001375100000000, -0.0000714200000000, -0.0000229300000000 ] - [ 0.0000108600000000, 0.0001603000000000, 0.0000246500000000 ] - [ -0.0000350300000000, 0.0001621400000000, -0.0000145400000000 ] - [ -0.0001306400000000, -0.0001084600000000, -0.0000144900000000 ] - [ 0.0001598600000000, -0.0000497700000000, -0.0000172200000000 ] - [ -0.0000497200000000, -0.0001462500000000, -0.0000499800000000 ] - [ 0.0001445200000000, 0.0000302100000000, -0.0000357100000000 ] - [ -0.0000921000000000, 0.0001065700000000, -0.0000384500000000 ] - [ 0.0001309800000000, 0.0001022600000000, -0.0000764300000000 ] - [ -0.0001788100000000, 0.0000431300000000, -0.0000872400000000 ] - [ 0.0000220100000000, -0.0001576300000000, -0.0000504700000000 ] - [ -0.0001505200000000, 0.0001244300000000, -0.0001622700000000 ] - [ -0.0000833200000000, -0.0000652700000000, -0.0000921500000000 ] - [ 0.0001889200000000, -0.0001176200000000, -0.0002336300000000 ] - [ -0.0000978000000000, -0.0000087500000000, 0.0000555900000000 ] - [ 0.0003131800000000, -0.0002233000000000, 0.0003576000000000 ] - [ 0.0001850400000000, -0.0002096600000000, 0.0005395200000000 ] - [ -0.0000513600000000, -0.0002950700000000, 0.0002716600000000 ] - [ 0.0002533900000000, 0.0001210900000000, 0.0002402300000000 ] - [ -0.0002028200000000, 0.0001545900000000, 0.0002858400000000 ] - [ 0.0002574200000000, 0.0001275800000000, 0.0002640700000000 ] - [ -0.0002345800000000, 0.0001564600000000, 0.0002623100000000 ] - [ -0.0000181800000000, -0.0002804800000000, 0.0002689100000000 ] - [ -0.0002202800000000, 0.0000758100000000, -0.0000074100000000 ] - [ 0.0000285000000000, -0.0001226500000000, 0.0000123000000000 ] - [ 0.0001978200000000, 0.0000957900000000, 0.0000510400000000 ] - [ 0.0008592100000000, 0.0001762300000000, -0.0000293400000000 ] - [ -0.0001707000000000, 0.0004497500000000, -0.0002608100000000 ] - [ -0.0000100500000000, -0.0008699900000000, -0.0001810500000000 ] - [ -0.0002394800000000, -0.0000578400000000, -0.0001063400000000 ] - [ 0.0000154200000000, 0.0001600900000000, 0.0006775900000000 ] - [ -0.0001598600000000, -0.0000692800000000, 0.0005711300000000 ] - [ 0.0002538300000000, 0.0002012500000000, -0.0003658600000000 ] - [ 0.0001129300000000, 0.0000717500000000, -0.0007557600000000 ] - [ 0.0032495200000000, -0.0019729700000000, -0.0023060400000000 ] - [ 0.0001791000000000, 0.0001043200000000, 0.0005287200000000 ] - [ 0.0034654500000000, -0.0028074900000000, 0.0028777300000000 ] - [ 0.0003690100000000, 0.0000267000000000, 0.0000583900000000 ] - [ -0.0000059200000000, 0.0000690800000000, 0.0000915200000000 ] - [ -0.0000615600000000, -0.0000454500000000, 0.0001008900000000 ] - [ 0.0000693600000000, -0.0000284600000000, 0.0000895800000000 ] - [ 0.0000557500000000, -0.0003095800000000, 0.0002003000000000 ] - [ 0.0002891500000000, 0.0001546400000000, 0.0002985000000000 ] - [ -0.0002788200000000, 0.0001484600000000, 0.0003106200000000 ] - [ -0.0002715500000000, 0.0001900700000000, 0.0000796300000000 ] - [ -0.0003061000000000, -0.0003040900000000, -0.0003736100000000 ] - [ -0.0002122800000000, 0.0002199900000000, -0.0018615400000000 ] - [ -0.1737446200000000, 0.1379304700000000, -0.0521482300000000 ] - [ -0.0005210200000000, -0.0014890700000000, -0.0005786600000000 ] - [ 0.0016793800000000, 0.0002151700000000, -0.0003115100000000 ] - [ -0.0001202000000000, 0.0001414300000000, -0.0000520200000000 ] - [ -0.0000300600000000, -0.0000501900000000, 0.0001989300000000 ] - [ -0.0001460600000000, -0.0003148400000000, 0.0001388000000000 ] - [ -0.0102347600000000, 0.0097406400000000, 0.0002775300000000 ] - [ 0.0008506500000000, -0.0004507900000000, 0.0002171100000000 ] - [ 0.0007486200000000, -0.0000211300000000, 0.0001200000000000 ] - [ 0.0000636100000000, 0.0000679700000000, -0.0004200600000000 ] - [ -0.0001174300000000, 0.0000398900000000, -0.0003689100000000 ] - [ 0.0000680300000000, -0.0001556600000000, -0.0003350000000000 ] - [ -0.0003201000000000, 0.0001153100000000, -0.0000044300000000 ] - [ 0.0000541800000000, -0.0003586500000000, -0.0000005300000000 ] - [ 0.0002417000000000, 0.0002301100000000, -0.0000020800000000 ] - [ -0.0002864000000000, 0.0002193000000000, 0.0000012000000000 ] - [ -0.0000462300000000, -0.0003550800000000, 0.0000004600000000 ] - [ 0.0003316000000000, 0.0001358300000000, 0.0000001600000000 ] - [ -0.0000340300000000, -0.0001453200000000, -0.0003280000000000 ] - [ 0.0001505300000000, 0.0000521600000000, -0.0003278100000000 ] - [ -0.0001116500000000, 0.0001028800000000, -0.0003331100000000 ] - [ 0.0001140300000000, 0.0000973600000000, -0.0003368400000000 ] - [ -0.0001451100000000, 0.0000483100000000, -0.0003249300000000 ] - [ 0.0000272700000000, -0.0001477900000000, -0.0003337000000000 ] - [ -0.0003167000000000, 0.0001210900000000, 0.0000047600000000 ] - [ 0.0000331800000000, -0.0003464700000000, -0.0000173000000000 ] - [ 0.0003044900000000, 0.0002079900000000, -0.0000226900000000 ] - [ 0.0000287900000000, 0.0002282600000000, 0.0000498000000000 ] - [ -0.0003153400000000, 0.0001114800000000, 0.0001554000000000 ] - [ -0.0001414800000000, -0.0003445300000000, 0.0001614400000000 ] - [ -0.0000623500000000, -0.0001677000000000, -0.0002420600000000 ] - [ 0.0001290500000000, 0.0000617000000000, -0.0003783900000000 ] - [ -0.0001252500000000, 0.0000971100000000, -0.0003868300000000 ] - [ 0.0003878700000000, 0.0000825400000000, -0.0001107100000000 ] - [ 0.0001425300000000, 0.0002125000000000, 0.0001183000000000 ] - [ 0.0002021200000000, -0.0006560200000000, 0.0028237400000000 ]- atom: 103 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001789000000000, 0.0002275900000000, 0.0002342300000000 ] - [ -0.0007410900000000, 0.0004933000000000, -0.0009537300000000 ] - [ -0.0077403000000000, 0.0061899500000000, 0.0062792400000000 ] - [ -0.0000264300000000, 0.0000249400000000, 0.0000993800000000 ] - [ -0.0079207200000000, -0.0002523400000000, 0.0047488200000000 ] - [ -0.0000065900000000, -0.0000151700000000, -0.0000922100000000 ] - [ -0.0000874800000000, -0.0002078300000000, 0.0002255000000000 ] - [ -0.0006320700000000, -0.0002721600000000, -0.0009733100000000 ] - [ 0.0000218100000000, -0.0000209800000000, -0.0000988700000000 ] - [ 0.0009490000000000, 0.0001729100000000, -0.0016616600000000 ] - [ 0.0000430000000000, -0.0000280800000000, 0.0001592400000000 ] - [ 0.0008914700000000, 0.0003048800000000, 0.0012198800000000 ] - [ 0.0000431300000000, 0.0000394300000000, 0.0000183800000000 ] - [ -0.0000587500000000, 0.0000063600000000, -0.0000061400000000 ] - [ 0.0000391100000000, -0.0000592400000000, 0.0001289500000000 ] - [ -0.0010738600000000, -0.0003836700000000, 0.0003564500000000 ] - [ 0.0040884600000000, -0.0019582400000000, 0.0011041800000000 ] - [ -0.0002509100000000, 0.0012487500000000, 0.0008905200000000 ] - [ 0.0000775300000000, 0.0002669800000000, -0.0000740600000000 ] - [ -0.0003267500000000, -0.0000328900000000, 0.0000832700000000 ] - [ 0.0002497600000000, -0.0002987600000000, 0.0000120800000000 ] - [ -0.0000680900000000, -0.0001169800000000, 0.0001184900000000 ] - [ 0.0001262300000000, -0.0000109600000000, 0.0001118200000000 ] - [ -0.0000567500000000, 0.0001265100000000, 0.0001176100000000 ] - [ 0.0003892300000000, -0.0016269500000000, 0.0002199800000000 ] - [ 0.0148268500000000, 0.0042979900000000, 0.0026676200000000 ] - [ -0.0010139000000000, -0.0010310500000000, 0.0001398200000000 ] - [ 0.0003090100000000, 0.0007046800000000, 0.0011746800000000 ] - [ -0.0005938700000000, 0.0004457200000000, 0.0001581800000000 ] - [ 0.0008440000000000, -0.0016516900000000, 0.0025839200000000 ] - [ 0.0010171100000000, 0.0012144700000000, -0.0002356800000000 ] - [ 0.0007311700000000, -0.0221631300000000, 0.0011009000000000 ] - [ 0.0019182800000000, -0.0007036400000000, -0.0001675600000000 ] - [ 0.0009008500000000, 0.0002110200000000, 0.0004241900000000 ] - [ -0.0018145000000000, 0.0009677400000000, 0.0036583700000000 ] - [ 0.0001704300000000, -0.0010438300000000, 0.0002444200000000 ] - [ -0.0016199100000000, 0.0003851700000000, -0.0030456400000000 ] - [ 0.0013499800000000, -0.0012130900000000, -0.0020496400000000 ] - [ 0.0004048900000000, 0.0004809100000000, -0.0004775200000000 ] - [ 0.0001472400000000, 0.0000571400000000, -0.0000366200000000 ] - [ -0.0000672900000000, 0.0001924900000000, 0.0001770800000000 ] - [ 0.0000845400000000, -0.0003479300000000, 0.0000676200000000 ] - [ -0.0001080700000000, -0.0000635000000000, 0.0001175400000000 ] - [ 0.0000923800000000, -0.0000594700000000, 0.0000859100000000 ] - [ 0.0000187000000000, 0.0000807300000000, 0.0000540700000000 ] - [ -0.0011696200000000, -0.0016110900000000, -0.0025077400000000 ] - [ 0.0006341900000000, -0.0005635100000000, -0.0003290500000000 ] - [ 0.0005569600000000, 0.0007745500000000, -0.0027527500000000 ] - [ -0.1748123600000000, 0.1505368500000000, -0.0557024700000000 ] - [ 0.0010625800000000, -0.0042738500000000, 0.0000516200000000 ] - [ 0.0015105700000000, 0.0001292800000000, 0.0004696700000000 ] - [ 0.0003531800000000, 0.0000370100000000, -0.0000203400000000 ] - [ -0.0003902800000000, 0.0004134800000000, -0.0000763500000000 ] - [ -0.0003580500000000, -0.0005818900000000, 0.0001567100000000 ] - [ -0.0001764200000000, 0.0000406100000000, -0.0000687800000000 ] - [ 0.0000889600000000, -0.0001368600000000, -0.0000532900000000 ] - [ 0.0000468600000000, 0.0001376600000000, -0.0000984900000000 ] - [ -0.0000477000000000, 0.0001550700000000, -0.0000392400000000 ] - [ -0.0001079100000000, -0.0001136500000000, -0.0000341100000000 ] - [ 0.0001585800000000, -0.0000364400000000, -0.0000343400000000 ] - [ -0.0000476100000000, -0.0001307800000000, -0.0000556000000000 ] - [ 0.0001405400000000, 0.0000223400000000, -0.0000652100000000 ] - [ -0.0000999200000000, 0.0001185300000000, -0.0000677600000000 ] - [ 0.0001098400000000, 0.0001396900000000, -0.0000287000000000 ] - [ -0.0001528100000000, 0.0000450800000000, -0.0000173100000000 ] - [ 0.0000669200000000, -0.0001682000000000, -0.0000501500000000 ] - [ -0.0000147000000000, -0.0001970000000000, 0.0003054900000000 ] - [ 0.0002249300000000, -0.0000389800000000, 0.0002294000000000 ] - [ -0.0001687200000000, 0.0002990400000000, 0.0003808400000000 ] - [ 0.0001202600000000, 0.0001925900000000, 0.0001107300000000 ] - [ -0.0004844500000000, 0.0001524400000000, -0.0001938000000000 ] - [ -0.0000460000000000, 0.0001032800000000, -0.0003861000000000 ] - [ 0.0000172900000000, -0.0002881800000000, 0.0001791200000000 ] - [ 0.0002730000000000, 0.0001360900000000, 0.0002195000000000 ] - [ -0.0002713800000000, 0.0001698800000000, 0.0001645800000000 ] - [ 0.0002539800000000, 0.0001153400000000, 0.0002340900000000 ] - [ -0.0002263500000000, 0.0001554200000000, 0.0002367300000000 ] - [ -0.0000198500000000, -0.0002846700000000, 0.0002385700000000 ] - [ -0.0000799400000000, -0.0001760400000000, -0.0000747500000000 ] - [ 0.0002067000000000, -0.0000924400000000, -0.0000912100000000 ] - [ -0.0001387600000000, 0.0002159900000000, -0.0001278600000000 ] - [ -0.0009426800000000, 0.0001214700000000, -0.0000524000000000 ] - [ -0.0000589000000000, -0.0006610100000000, 0.0001918300000000 ] - [ 0.0003044000000000, 0.0007847100000000, 0.0001071900000000 ] - [ 0.0001394300000000, -0.0002398000000000, -0.0000031900000000 ] - [ 0.0002907300000000, -0.0001031500000000, -0.0007841700000000 ] - [ -0.0000422500000000, 0.0003188800000000, -0.0006977500000000 ] - [ -0.0000602600000000, 0.0000086100000000, 0.0002672700000000 ] - [ -0.0004196100000000, -0.0000178200000000, 0.0006544900000000 ] - [ -0.0032017300000000, 0.0016964800000000, 0.0022530800000000 ] - [ -0.0003221200000000, -0.0001548900000000, -0.0003827400000000 ] - [ -0.0034106600000000, 0.0027260600000000, -0.0027899700000000 ] - [ -0.0003448400000000, 0.0000984900000000, 0.0000886000000000 ] - [ -0.0000357600000000, 0.0000581500000000, 0.0000542000000000 ] - [ -0.0000261400000000, -0.0000543600000000, 0.0000456900000000 ] - [ 0.0000544800000000, 0.0000019400000000, 0.0000502200000000 ] - [ 0.0000102300000000, -0.0003123700000000, 0.0002846100000000 ] - [ 0.0002194200000000, 0.0002018100000000, 0.0001948900000000 ] - [ -0.0002720100000000, 0.0001083600000000, 0.0001702800000000 ] - [ 0.0007261800000000, 0.0001393400000000, 0.0004025600000000 ] - [ -0.0002033400000000, 0.0005228700000000, 0.0008579200000000 ] - [ 0.0002864300000000, -0.0007798700000000, 0.0023818500000000 ] - [ 0.1669134900000000, -0.1271937600000000, 0.0481806800000000 ] - [ 0.0006280000000000, 0.0008141200000000, 0.0005978300000000 ] - [ -0.0011490500000000, 0.0002080600000000, 0.0003325200000000 ] - [ -0.0004460600000000, 0.0003064300000000, 0.0000589200000000 ] - [ -0.0000743400000000, -0.0006573300000000, -0.0001909500000000 ] - [ 0.0008123600000000, 0.0005800600000000, -0.0001334100000000 ] - [ 0.0101347800000000, -0.0097499800000000, -0.0010777900000000 ] - [ -0.0005707600000000, 0.0005627200000000, -0.0008697400000000 ] - [ -0.0010090900000000, 0.0002158000000000, -0.0007708800000000 ] - [ 0.0001670000000000, 0.0001473000000000, -0.0002041300000000 ] - [ -0.0001861400000000, 0.0000524100000000, -0.0002505300000000 ] - [ 0.0000001400000000, -0.0001475500000000, -0.0002949400000000 ] - [ -0.0003521800000000, 0.0001451000000000, 0.0000105400000000 ] - [ 0.0000571000000000, -0.0003501500000000, 0.0000067200000000 ] - [ 0.0003141100000000, 0.0002197200000000, 0.0000100200000000 ] - [ -0.0002707000000000, 0.0002137200000000, 0.0000035700000000 ] - [ -0.0000499700000000, -0.0003419800000000, 0.0000043900000000 ] - [ 0.0003212700000000, 0.0001294800000000, 0.0000042100000000 ] - [ -0.0000360500000000, -0.0001658100000000, -0.0002973200000000 ] - [ 0.0001512500000000, 0.0000435300000000, -0.0003009600000000 ] - [ -0.0001242300000000, 0.0001143800000000, -0.0002891000000000 ] - [ 0.0001189200000000, 0.0001078800000000, -0.0002975300000000 ] - [ -0.0001501500000000, 0.0000521700000000, -0.0003067900000000 ] - [ 0.0000311600000000, -0.0001536800000000, -0.0003061200000000 ] - [ -0.0003489300000000, 0.0001435000000000, 0.0000012700000000 ] - [ 0.0000714200000000, -0.0003552900000000, 0.0000243500000000 ] - [ 0.0002476600000000, 0.0002336800000000, 0.0000321700000000 ] - [ -0.0005902900000000, 0.0002242300000000, -0.0000417700000000 ] - [ 0.0002088800000000, -0.0008237900000000, -0.0001463300000000 ] - [ 0.0008172500000000, 0.0006102500000000, -0.0001563600000000 ] - [ -0.0000070200000000, -0.0001366200000000, -0.0003866700000000 ] - [ 0.0001671500000000, 0.0000316700000000, -0.0002532500000000 ] - [ -0.0001051400000000, 0.0001181900000000, -0.0002330400000000 ] - [ -0.0001602300000000, 0.0001339700000000, -0.0005190300000000 ] - [ -0.0004488000000000, -0.0001217000000000, -0.0007463300000000 ] - [ -0.0001342700000000, 0.0003506700000000, -0.0035000200000000 ]- atom: 103 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0005268400000000, 0.0000853200000000, 0.0003376000000000 ] - [ -0.0010985500000000, 0.0008861900000000, -0.0014150300000000 ] - [ -0.0116893900000000, 0.0102709600000000, 0.0108113800000000 ] - [ -0.0000432100000000, 0.0000341900000000, 0.0000717700000000 ] - [ -0.0100506400000000, -0.0041810400000000, 0.0077398100000000 ] - [ 0.0000012200000000, -0.0000162400000000, -0.0001155400000000 ] - [ -0.0000345600000000, -0.0005840600000000, 0.0001189700000000 ] - [ -0.0008774000000000, -0.0008441700000000, -0.0013886600000000 ] - [ 0.0000387400000000, -0.0000201900000000, -0.0000854600000000 ] - [ 0.0022037600000000, 0.0021794500000000, -0.0031108500000000 ] - [ 0.0001089700000000, 0.0000093400000000, 0.0001348700000000 ] - [ 0.0021936200000000, 0.0024333600000000, 0.0025411700000000 ] - [ 0.0000406500000000, -0.0000913900000000, -0.0000456500000000 ] - [ -0.0000455400000000, 0.0000657500000000, -0.0000622500000000 ] - [ -0.0000097700000000, -0.0000140300000000, 0.0001547300000000 ] - [ -0.0012208300000000, -0.0006082500000000, 0.0002059300000000 ] - [ 0.0032763500000000, -0.0033086700000000, -0.0003734100000000 ] - [ -0.0003550900000000, 0.0017462600000000, 0.0016124400000000 ] - [ 0.0000682400000000, 0.0003451800000000, -0.0001668500000000 ] - [ -0.0002928300000000, -0.0000353600000000, 0.0000089400000000 ] - [ 0.0003147100000000, -0.0004320900000000, 0.0000302400000000 ] - [ -0.0000699600000000, -0.0001269300000000, 0.0000997100000000 ] - [ 0.0001204200000000, -0.0000051300000000, 0.0000954500000000 ] - [ -0.0000526400000000, 0.0001291600000000, 0.0000970500000000 ] - [ 0.0041540200000000, 0.0002261100000000, 0.0002693600000000 ] - [ 0.0143638100000000, 0.0184867200000000, 0.0026648300000000 ] - [ -0.0004713000000000, -0.0007087000000000, 0.0001829500000000 ] - [ 0.0009828200000000, 0.0012507000000000, 0.0023895800000000 ] - [ -0.0008684200000000, 0.0007263900000000, 0.0004496600000000 ] - [ 0.0012883200000000, -0.0027929000000000, 0.0019499100000000 ] - [ 0.0010506300000000, 0.0019035800000000, -0.0002882700000000 ] - [ 0.0136222900000000, -0.0234246100000000, 0.0016466400000000 ] - [ 0.0030261300000000, -0.0010278500000000, -0.0002522000000000 ] - [ 0.0012531100000000, 0.0004303300000000, 0.0008622200000000 ] - [ -0.0018041900000000, 0.0007331300000000, 0.0045189800000000 ] - [ 0.0001795700000000, -0.0016394300000000, 0.0002381900000000 ] - [ -0.0023889600000000, 0.0020088000000000, -0.0016007300000000 ] - [ 0.0021799700000000, -0.0016292500000000, -0.0035356800000000 ] - [ 0.0003601700000000, 0.0009435500000000, -0.0006479800000000 ] - [ 0.0001727400000000, -0.0000334300000000, -0.0000053700000000 ] - [ 0.0000405600000000, 0.0003054700000000, 0.0003747700000000 ] - [ 0.0001049000000000, -0.0004788800000000, 0.0001086100000000 ] - [ -0.0001147600000000, -0.0000707700000000, 0.0001578800000000 ] - [ 0.0001078400000000, -0.0000684800000000, 0.0001050300000000 ] - [ 0.0000239600000000, 0.0000660400000000, 0.0000523700000000 ] - [ -0.0010940900000000, -0.0031189600000000, -0.0044007700000000 ] - [ 0.0010544100000000, -0.0008805300000000, -0.0005863900000000 ] - [ 0.0004506500000000, 0.0019686700000000, -0.0034145200000000 ] - [ -0.1957935800000000, 0.1947868600000000, -0.0851987500000000 ] - [ 0.0009305000000000, -0.0040282600000000, 0.0003137800000000 ] - [ 0.0047497800000000, -0.0001104600000000, -0.0000015800000000 ] - [ 0.0003635000000000, -0.0002984500000000, -0.0003746700000000 ] - [ -0.0005786900000000, 0.0007021100000000, -0.0005651000000000 ] - [ -0.0005125700000000, -0.0008785200000000, 0.0001524300000000 ] - [ -0.0001891800000000, 0.0001259300000000, -0.0001459600000000 ] - [ 0.0000685400000000, -0.0001731700000000, -0.0000673100000000 ] - [ 0.0000607200000000, 0.0001070000000000, -0.0001712200000000 ] - [ -0.0000461500000000, 0.0001551700000000, -0.0000317600000000 ] - [ -0.0001052600000000, -0.0001135600000000, -0.0000271300000000 ] - [ 0.0001564800000000, -0.0000344200000000, -0.0000181300000000 ] - [ -0.0000387800000000, -0.0001271600000000, -0.0000386600000000 ] - [ 0.0001336400000000, 0.0000232700000000, -0.0000554400000000 ] - [ -0.0001038900000000, 0.0001140800000000, -0.0000582300000000 ] - [ 0.0001116400000000, 0.0001531300000000, -0.0000090900000000 ] - [ -0.0001448600000000, 0.0000416200000000, 0.0000102500000000 ] - [ 0.0000442400000000, -0.0001595400000000, -0.0000206500000000 ] - [ 0.0000407100000000, -0.0003287100000000, 0.0004399100000000 ] - [ 0.0001933000000000, -0.0000170600000000, 0.0002343200000000 ] - [ -0.0002027900000000, 0.0004527700000000, 0.0005185800000000 ] - [ 0.0001604000000000, 0.0003673800000000, 0.0002110500000000 ] - [ -0.0005822300000000, 0.0002369600000000, 0.0004225200000000 ] - [ -0.0001562700000000, 0.0003683900000000, -0.0008018100000000 ] - [ 0.0000225100000000, -0.0002568000000000, 0.0001784900000000 ] - [ 0.0002430800000000, 0.0001014000000000, 0.0002903100000000 ] - [ -0.0002693100000000, 0.0002181000000000, 0.0001821300000000 ] - [ 0.0002518400000000, 0.0001152900000000, 0.0002406800000000 ] - [ -0.0002217100000000, 0.0001530700000000, 0.0002389300000000 ] - [ -0.0000147200000000, -0.0002855100000000, 0.0002514100000000 ] - [ -0.0000182200000000, -0.0002599700000000, -0.0001077000000000 ] - [ 0.0002035400000000, -0.0000818900000000, -0.0000591000000000 ] - [ -0.0001531000000000, 0.0002909300000000, -0.0001602100000000 ] - [ -0.0016073600000000, -0.0000408500000000, -0.0001093700000000 ] - [ 0.0001042500000000, -0.0013921100000000, 0.0004945500000000 ] - [ 0.0001579300000000, 0.0011683600000000, 0.0004876900000000 ] - [ 0.0003246700000000, -0.0002969100000000, 0.0000506900000000 ] - [ 0.0001580000000000, 0.0000818700000000, -0.0006185600000000 ] - [ 0.0000946500000000, 0.0007079800000000, -0.0013855300000000 ] - [ -0.0002788300000000, -0.0007077700000000, 0.0006729500000000 ] - [ -0.0014977000000000, -0.0011110800000000, -0.0000511400000000 ] - [ -0.0047306100000000, -0.0005490900000000, 0.0045820000000000 ] - [ -0.0013756500000000, -0.0015181700000000, 0.0004674300000000 ] - [ -0.0051337900000000, 0.0001444500000000, -0.0049785800000000 ] - [ -0.0006716500000000, -0.0004000900000000, -0.0000205700000000 ] - [ -0.0000292300000000, 0.0000654700000000, 0.0000754800000000 ] - [ -0.0000348900000000, -0.0000605900000000, 0.0000545300000000 ] - [ 0.0000484000000000, 0.0000010400000000, 0.0000538200000000 ] - [ -0.0000191000000000, -0.0003295500000000, 0.0003409600000000 ] - [ 0.0002295600000000, 0.0001938700000000, 0.0002829500000000 ] - [ -0.0002965700000000, 0.0000574100000000, 0.0000830400000000 ] - [ 0.0007953500000000, 0.0002005400000000, 0.0005593000000000 ] - [ -0.0004045500000000, 0.0009030500000000, 0.0006138000000000 ] - [ 0.0005973200000000, -0.0009387200000000, 0.0036862300000000 ] - [ 0.1908478700000000, -0.1945663300000000, 0.0792076100000000 ] - [ 0.0003525000000000, 0.0014753800000000, 0.0007292200000000 ] - [ -0.0014534600000000, -0.0002883200000000, 0.0007253000000000 ] - [ -0.0005512600000000, 0.0004281600000000, 0.0000792000000000 ] - [ 0.0000880100000000, -0.0010580300000000, -0.0001848600000000 ] - [ 0.0009901500000000, 0.0009065500000000, -0.0002720100000000 ] - [ -0.0018432400000000, 0.0028078700000000, -0.0070638400000000 ] - [ -0.0006630200000000, 0.0008889100000000, -0.0009867500000000 ] - [ -0.0022596500000000, -0.0000015900000000, -0.0016267700000000 ] - [ 0.0002699400000000, 0.0001847100000000, -0.0001114800000000 ] - [ -0.0002784300000000, 0.0000535100000000, -0.0000930900000000 ] - [ -0.0000047500000000, -0.0001190600000000, -0.0002747700000000 ] - [ -0.0003537900000000, 0.0001424700000000, 0.0000196900000000 ] - [ 0.0000761800000000, -0.0003096000000000, 0.0000040300000000 ] - [ 0.0003068600000000, 0.0002014200000000, 0.0000140900000000 ] - [ -0.0002685000000000, 0.0002128600000000, 0.0000009000000000 ] - [ -0.0000511200000000, -0.0003394600000000, 0.0000022200000000 ] - [ 0.0003208800000000, 0.0001294200000000, 0.0000009900000000 ] - [ -0.0000318200000000, -0.0001703600000000, -0.0003045200000000 ] - [ 0.0001409000000000, 0.0000387700000000, -0.0003237500000000 ] - [ -0.0001168100000000, 0.0001159800000000, -0.0002940600000000 ] - [ 0.0001181900000000, 0.0001077500000000, -0.0002987000000000 ] - [ -0.0001522500000000, 0.0000516600000000, -0.0003027900000000 ] - [ 0.0000280800000000, -0.0001508000000000, -0.0003198700000000 ] - [ -0.0003535800000000, 0.0001427400000000, 0.0000013700000000 ] - [ 0.0000595200000000, -0.0003883200000000, 0.0000077800000000 ] - [ 0.0002270000000000, 0.0002436100000000, 0.0000589400000000 ] - [ -0.0005504000000000, 0.0002605800000000, -0.0000552100000000 ] - [ 0.0003716400000000, -0.0008931300000000, -0.0000813900000000 ] - [ 0.0009703900000000, 0.0009215400000000, -0.0003326500000000 ] - [ 0.0000192700000000, -0.0001090700000000, -0.0004777200000000 ] - [ 0.0001477200000000, 0.0000519600000000, -0.0003639600000000 ] - [ -0.0000857500000000, 0.0001574600000000, -0.0001139400000000 ] - [ -0.0003203300000000, 0.0000992700000000, -0.0007473400000000 ] - [ -0.0003263600000000, -0.0002326500000000, -0.0005912000000000 ] - [ -0.0003774300000000, 0.0003716900000000, -0.0052800700000000 ]- atom: 103 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0005129800000000, -0.0000769500000000, -0.0005676400000000 ] - [ 0.0010714500000000, -0.0008620100000000, 0.0011535400000000 ] - [ 0.0115408100000000, -0.0100980300000000, -0.0102957100000000 ] - [ 0.0000324000000000, -0.0000257400000000, 0.0001028100000000 ] - [ 0.0098174700000000, 0.0040707100000000, -0.0077330000000000 ] - [ -0.0000036300000000, 0.0000164200000000, -0.0000829500000000 ] - [ 0.0000343900000000, 0.0005768500000000, 0.0001028400000000 ] - [ 0.0008510000000000, 0.0008210100000000, 0.0015773800000000 ] - [ -0.0000328600000000, 0.0000208000000000, -0.0001653500000000 ] - [ -0.0021631100000000, -0.0021492300000000, 0.0028032200000000 ] - [ -0.0001064100000000, -0.0000114500000000, 0.0000443000000000 ] - [ -0.0021502600000000, -0.0023895400000000, -0.0023161300000000 ] - [ 0.0000802500000000, 0.0003373500000000, 0.0002109700000000 ] - [ -0.0002278500000000, -0.0000833600000000, 0.0002298800000000 ] - [ 0.0001703900000000, -0.0002160000000000, 0.0000141200000000 ] - [ 0.0010361100000000, 0.0003600700000000, -0.0000273000000000 ] - [ -0.0029207300000000, 0.0032289700000000, 0.0005143400000000 ] - [ 0.0002287300000000, -0.0014558800000000, -0.0014012300000000 ] - [ 0.0000529100000000, -0.0000841700000000, 0.0003345100000000 ] - [ 0.0000133300000000, 0.0000075600000000, 0.0001653300000000 ] - [ -0.0001414700000000, 0.0001936100000000, 0.0001398200000000 ] - [ -0.0000954100000000, -0.0001064600000000, 0.0000823200000000 ] - [ 0.0001697800000000, -0.0000297900000000, 0.0000847600000000 ] - [ -0.0000602000000000, 0.0001269200000000, 0.0000857300000000 ] - [ -0.0039726100000000, 0.0000427900000000, -0.0000815200000000 ] - [ -0.0142346600000000, -0.0180452800000000, -0.0024126600000000 ] - [ 0.0006214600000000, 0.0004524300000000, 0.0000003200000000 ] - [ -0.0011361100000000, -0.0014598100000000, -0.0021863700000000 ] - [ 0.0011345800000000, -0.0007397300000000, -0.0002675900000000 ] - [ -0.0013821300000000, 0.0029949300000000, -0.0017285900000000 ] - [ -0.0013364100000000, -0.0019648700000000, 0.0002091800000000 ] - [ -0.0127952100000000, 0.0224360600000000, -0.0015725900000000 ] - [ -0.0028874500000000, 0.0013240500000000, 0.0001764800000000 ] - [ -0.0013019000000000, -0.0001268400000000, -0.0009108200000000 ] - [ 0.0015492400000000, -0.0009240600000000, -0.0045113500000000 ] - [ 0.0001177400000000, 0.0015216400000000, -0.0002969300000000 ] - [ 0.0022587900000000, -0.0023039900000000, 0.0014701400000000 ] - [ -0.0018083100000000, 0.0016853300000000, 0.0033673200000000 ] - [ -0.0005988500000000, -0.0006857600000000, 0.0005408000000000 ] - [ 0.0000170400000000, 0.0002699200000000, -0.0001066000000000 ] - [ -0.0003393700000000, -0.0002573900000000, -0.0004786100000000 ] - [ 0.0000097200000000, 0.0001941700000000, -0.0002143400000000 ] - [ -0.0000803700000000, -0.0000267000000000, -0.0000031200000000 ] - [ 0.0000716700000000, -0.0000466100000000, 0.0000439200000000 ] - [ -0.0000120500000000, 0.0001487900000000, 0.0001029000000000 ] - [ 0.0010453800000000, 0.0033005800000000, 0.0044993900000000 ] - [ -0.0012078900000000, 0.0007386300000000, 0.0007224200000000 ] - [ -0.0002562200000000, -0.0020188100000000, 0.0034843500000000 ] - [ 0.2128229700000000, -0.2093127200000000, 0.0938329400000000 ] - [ -0.0004550500000000, 0.0041964700000000, 0.0001716300000000 ] - [ -0.0051161300000000, 0.0003513500000000, 0.0004803600000000 ] - [ 0.0002116300000000, 0.0005451200000000, 0.0008467100000000 ] - [ 0.0000734600000000, -0.0003413300000000, 0.0010320400000000 ] - [ 0.0004468500000000, 0.0002469100000000, 0.0003363500000000 ] - [ -0.0001049900000000, -0.0002193400000000, 0.0000621300000000 ] - [ 0.0001618800000000, -0.0000355000000000, -0.0000130800000000 ] - [ -0.0000052000000000, 0.0001939800000000, 0.0000924100000000 ] - [ -0.0000360100000000, 0.0001632000000000, -0.0000221900000000 ] - [ -0.0001347100000000, -0.0001076100000000, -0.0000215800000000 ] - [ 0.0001625500000000, -0.0000534700000000, -0.0000330600000000 ] - [ -0.0000521800000000, -0.0001537400000000, -0.0000584700000000 ] - [ 0.0001521100000000, 0.0000360500000000, -0.0000375600000000 ] - [ -0.0000952300000000, 0.0001083000000000, -0.0000399500000000 ] - [ 0.0001296200000000, 0.0000864300000000, -0.0000887600000000 ] - [ -0.0001845300000000, 0.0000485300000000, -0.0001077600000000 ] - [ 0.0000431300000000, -0.0001655200000000, -0.0000741900000000 ] - [ -0.0002032200000000, 0.0002477600000000, -0.0002867700000000 ] - [ -0.0000456700000000, -0.0000811800000000, -0.0000913900000000 ] - [ 0.0002138800000000, -0.0002668600000000, -0.0003622200000000 ] - [ -0.0001486100000000, -0.0001814300000000, -0.0000502000000000 ] - [ 0.0004095400000000, -0.0003132700000000, -0.0002529700000000 ] - [ 0.0002957200000000, -0.0004569500000000, 0.0009352800000000 ] - [ -0.0000598700000000, -0.0003188700000000, 0.0002791400000000 ] - [ 0.0002781600000000, 0.0001479500000000, 0.0001786200000000 ] - [ -0.0001973500000000, 0.0001075800000000, 0.0002760400000000 ] - [ 0.0002660000000000, 0.0001249400000000, 0.0002534600000000 ] - [ -0.0002403900000000, 0.0001649400000000, 0.0002564300000000 ] - [ -0.0000287900000000, -0.0002842100000000, 0.0002517700000000 ] - [ -0.0002836100000000, 0.0001554100000000, 0.0000256600000000 ] - [ 0.0000361300000000, -0.0001334500000000, -0.0000206000000000 ] - [ 0.0002076000000000, 0.0000237400000000, 0.0000829000000000 ] - [ 0.0015207700000000, 0.0003357500000000, 0.0000293300000000 ] - [ -0.0003314200000000, 0.0011687100000000, -0.0005589600000000 ] - [ 0.0001373200000000, -0.0012362200000000, -0.0005564600000000 ] - [ -0.0004212500000000, -0.0000051200000000, -0.0001551900000000 ] - [ 0.0001496800000000, -0.0000237900000000, 0.0005031400000000 ] - [ -0.0003009800000000, -0.0004633700000000, 0.0012648500000000 ] - [ 0.0004728100000000, 0.0009161300000000, -0.0007686500000000 ] - [ 0.0011848200000000, 0.0011542700000000, -0.0000550800000000 ] - [ 0.0047089800000000, 0.0002748700000000, -0.0045884700000000 ] - [ 0.0012268400000000, 0.0014600400000000, -0.0003244400000000 ] - [ 0.0050981300000000, -0.0002144400000000, 0.0049989300000000 ] - [ 0.0006954500000000, 0.0005210100000000, 0.0001602000000000 ] - [ -0.0000128700000000, 0.0000624700000000, 0.0000720000000000 ] - [ -0.0000527700000000, -0.0000397500000000, 0.0000928700000000 ] - [ 0.0000762800000000, -0.0000273700000000, 0.0000870900000000 ] - [ 0.0000874700000000, -0.0002921100000000, 0.0001458500000000 ] - [ 0.0002765800000000, 0.0001650900000000, 0.0002108000000000 ] - [ -0.0002542300000000, 0.0001970300000000, 0.0003993000000000 ] - [ -0.0003271800000000, 0.0001267700000000, -0.0000793300000000 ] - [ -0.0001030600000000, -0.0006705100000000, -0.0001330600000000 ] - [ -0.0005251500000000, 0.0003663000000000, -0.0031238500000000 ] - [ -0.2093239900000000, 0.2091209500000000, -0.0876862400000000 ] - [ -0.0002366100000000, -0.0021291800000000, -0.0006995200000000 ] - [ 0.0019629400000000, 0.0007049800000000, -0.0006950100000000 ] - [ -0.0000158800000000, 0.0000209500000000, -0.0000711200000000 ] - [ -0.0001924500000000, 0.0003439300000000, 0.0001892900000000 ] - [ -0.0003175000000000, -0.0006319400000000, 0.0002750000000000 ] - [ 0.0020172800000000, -0.0031100800000000, 0.0062740200000000 ] - [ 0.0009347000000000, -0.0007670100000000, 0.0003285800000000 ] - [ 0.0019805400000000, 0.0002015200000000, 0.0009591000000000 ] - [ -0.0000383600000000, 0.0000304100000000, -0.0005122100000000 ] - [ -0.0000255100000000, 0.0000389400000000, -0.0005264400000000 ] - [ 0.0000715300000000, -0.0001830000000000, -0.0003564200000000 ] - [ -0.0003174600000000, 0.0001168400000000, -0.0000128000000000 ] - [ 0.0000359200000000, -0.0003967900000000, 0.0000025600000000 ] - [ 0.0002476600000000, 0.0002474200000000, -0.0000056400000000 ] - [ -0.0002876900000000, 0.0002195100000000, 0.0000030800000000 ] - [ -0.0000449900000000, -0.0003570100000000, 0.0000018300000000 ] - [ 0.0003311800000000, 0.0001354600000000, 0.0000026200000000 ] - [ -0.0000376700000000, -0.0001396700000000, -0.0003231700000000 ] - [ 0.0001592000000000, 0.0000565000000000, -0.0003077500000000 ] - [ -0.0001179900000000, 0.0001001600000000, -0.0003304500000000 ] - [ 0.0001149900000000, 0.0000963900000000, -0.0003380600000000 ] - [ -0.0001423800000000, 0.0000494800000000, -0.0003311400000000 ] - [ 0.0000295200000000, -0.0001504900000000, -0.0003218400000000 ] - [ -0.0003113900000000, 0.0001214500000000, 0.0000048300000000 ] - [ 0.0000455300000000, -0.0003126700000000, -0.0000002700000000 ] - [ 0.0003240300000000, 0.0001977000000000, -0.0000493200000000 ] - [ -0.0000154500000000, 0.0001911800000000, 0.0000627900000000 ] - [ -0.0004766600000000, 0.0001798100000000, 0.0000896500000000 ] - [ -0.0002850200000000, -0.0006456000000000, 0.0003351200000000 ] - [ -0.0000876800000000, -0.0001941400000000, -0.0001537100000000 ] - [ 0.0001478100000000, 0.0000410900000000, -0.0002679900000000 ] - [ -0.0001443000000000, 0.0000567500000000, -0.0005075900000000 ] - [ 0.0005415500000000, 0.0001161600000000, 0.0001134800000000 ] - [ 0.0000176900000000, 0.0003200500000000, -0.0000353500000000 ] - [ 0.0004448200000000, -0.0006701400000000, 0.0045333800000000 ]- atom: 103 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000538400000000, 0.0001520700000000, 0.0002502300000000 ] - [ 0.0003570200000000, -0.0002667800000000, 0.0003486100000000 ] - [ 0.0000285600000000, 0.0002818600000000, -0.0088684400000000 ] - [ 0.0000117900000000, -0.0000132500000000, 0.0005368200000000 ] - [ 0.0002035700000000, 0.0023632300000000, -0.0034099500000000 ] - [ 0.0000098200000000, -0.0000062600000000, 0.0003230000000000 ] - [ -0.0002469700000000, 0.0004363000000000, 0.0006535700000000 ] - [ 0.0003319100000000, -0.0000753900000000, 0.0007633500000000 ] - [ 0.0000010500000000, 0.0000226200000000, 0.0002589300000000 ] - [ -0.0005689000000000, -0.0007031600000000, 0.0001322200000000 ] - [ 0.0000060600000000, -0.0000212400000000, 0.0005182100000000 ] - [ -0.0000009100000000, 0.0000360900000000, -0.0004623000000000 ] - [ 0.0000999400000000, 0.0002700100000000, 0.0005205100000000 ] - [ -0.0001841200000000, -0.0001135700000000, 0.0004484400000000 ] - [ 0.0001318900000000, -0.0001709600000000, 0.0003803000000000 ] - [ -0.0002732400000000, 0.0000195400000000, 0.0002536900000000 ] - [ 0.0004300900000000, -0.0002179100000000, 0.0043644400000000 ] - [ -0.0000738000000000, -0.0001088300000000, -0.0000842100000000 ] - [ 0.0000425900000000, 0.0001095300000000, 0.0004531100000000 ] - [ -0.0002058200000000, -0.0000177500000000, 0.0004754000000000 ] - [ 0.0001039300000000, -0.0001040700000000, 0.0005357500000000 ] - [ -0.0001255000000000, -0.0001536900000000, 0.0004572000000000 ] - [ 0.0001997200000000, -0.0000396000000000, 0.0004511500000000 ] - [ -0.0000690500000000, 0.0001782900000000, 0.0004569700000000 ] - [ -0.0001975400000000, -0.0000884700000000, -0.0015107100000000 ] - [ -0.0037025800000000, -0.0012166700000000, -0.0045162600000000 ] - [ 0.0000562000000000, 0.0001884800000000, -0.0009817000000000 ] - [ 0.0003571400000000, -0.0003961400000000, 0.0002986700000000 ] - [ 0.0003633500000000, -0.0000688300000000, -0.0002402800000000 ] - [ -0.0014624100000000, 0.0001783400000000, 0.0012803100000000 ] - [ -0.0007619600000000, -0.0003115200000000, 0.0007172600000000 ] - [ -0.0035334300000000, 0.0058821600000000, 0.0085182700000000 ] - [ -0.0005394700000000, 0.0006607100000000, 0.0003615700000000 ] - [ -0.0001249100000000, 0.0001038700000000, -0.0002452600000000 ] - [ -0.0009333400000000, 0.0006087800000000, 0.0003836500000000 ] - [ 0.0001087600000000, 0.0002749200000000, -0.0001774000000000 ] - [ 0.0018600100000000, -0.0007496300000000, -0.0015379200000000 ] - [ -0.0003007100000000, 0.0003619100000000, 0.0011099600000000 ] - [ 0.0000168300000000, -0.0001943400000000, 0.0002341500000000 ] - [ 0.0000523800000000, 0.0002690100000000, -0.0002663400000000 ] - [ -0.0003942100000000, -0.0000859000000000, -0.0004800100000000 ] - [ 0.0001466700000000, -0.0000704500000000, -0.0003034600000000 ] - [ -0.0000286400000000, 0.0000262000000000, -0.0001801100000000 ] - [ -0.0000067600000000, -0.0000193000000000, -0.0001439200000000 ] - [ 0.0000191600000000, 0.0000460500000000, -0.0001143600000000 ] - [ 0.0008250900000000, -0.0003238400000000, 0.0007289200000000 ] - [ -0.0002493000000000, -0.0000760800000000, 0.0005418300000000 ] - [ 0.0008797100000000, -0.0011360700000000, 0.0009039500000000 ] - [ 0.0349013200000000, -0.0583116400000000, 0.0681195500000000 ] - [ 0.0001975900000000, 0.0037477100000000, 0.0002992500000000 ] - [ -0.0035511500000000, -0.0000198000000000, 0.0004544000000000 ] - [ 0.0002588800000000, 0.0001192700000000, 0.0002852500000000 ] - [ -0.0002644500000000, 0.0000237200000000, 0.0003089900000000 ] - [ 0.0000887700000000, -0.0001028600000000, 0.0002719100000000 ] - [ -0.0001456600000000, -0.0001582500000000, -0.0001796200000000 ] - [ 0.0001683700000000, -0.0000565400000000, -0.0001621400000000 ] - [ -0.0000022800000000, 0.0001986800000000, -0.0001504800000000 ] - [ -0.0000026900000000, 0.0001839200000000, -0.0001995800000000 ] - [ -0.0001602400000000, -0.0000888400000000, -0.0001860100000000 ] - [ 0.0001589800000000, -0.0000889700000000, -0.0002046500000000 ] - [ -0.0001670100000000, -0.0001897600000000, -0.0003117200000000 ] - [ 0.0002390100000000, -0.0000436800000000, -0.0003000500000000 ] - [ -0.0000767500000000, 0.0002270600000000, -0.0003031300000000 ] - [ 0.0000903300000000, 0.0002581200000000, -0.0003498500000000 ] - [ -0.0002514500000000, -0.0000257300000000, -0.0003079500000000 ] - [ 0.0001637300000000, -0.0002070300000000, -0.0003164000000000 ] - [ -0.0000194600000000, 0.0000425400000000, -0.0001838500000000 ] - [ -0.0000443800000000, -0.0000302100000000, -0.0001604300000000 ] - [ 0.0000238000000000, -0.0000408900000000, -0.0002555200000000 ] - [ 0.0000496900000000, -0.0000213200000000, -0.0000210200000000 ] - [ 0.0002849800000000, 0.0001405300000000, -0.0007615700000000 ] - [ 0.0001859600000000, -0.0002737100000000, 0.0002628500000000 ] - [ 0.0000051500000000, -0.0003022700000000, 0.0000904600000000 ] - [ 0.0002897000000000, 0.0001674300000000, -0.0000083900000000 ] - [ -0.0002297200000000, 0.0000811700000000, 0.0000340600000000 ] - [ 0.0002771700000000, 0.0000908900000000, 0.0000600500000000 ] - [ -0.0002172700000000, 0.0001872500000000, 0.0000737400000000 ] - [ -0.0000566900000000, -0.0002833900000000, 0.0000717800000000 ] - [ -0.0001439500000000, -0.0000762700000000, -0.0001835700000000 ] - [ 0.0001525100000000, -0.0001282100000000, -0.0002067300000000 ] - [ 0.0000170000000000, 0.0001669700000000, -0.0002114500000000 ] - [ -0.0000522100000000, 0.0001764300000000, 0.0000529700000000 ] - [ -0.0002337200000000, 0.0002612400000000, -0.0001619200000000 ] - [ 0.0004389900000000, -0.0000607100000000, -0.0001281000000000 ] - [ -0.0000193100000000, -0.0001594800000000, -0.0000393600000000 ] - [ 0.0004775700000000, -0.0001014600000000, -0.0003110800000000 ] - [ -0.0001381900000000, 0.0001986300000000, -0.0001703400000000 ] - [ 0.0003102000000000, -0.0001087500000000, 0.0004517800000000 ] - [ 0.0003233200000000, 0.0006519900000000, 0.0004955200000000 ] - [ 0.0006954800000000, 0.0011330400000000, -0.0001805700000000 ] - [ -0.0001626000000000, -0.0000740900000000, 0.0006483100000000 ] - [ 0.0009970000000000, -0.0021524800000000, 0.0019350200000000 ] - [ -0.0000175600000000, 0.0003106300000000, 0.0005246800000000 ] - [ -0.0000432800000000, -0.0000190100000000, -0.0001412600000000 ] - [ 0.0000446800000000, -0.0000243600000000, -0.0001460300000000 ] - [ -0.0000030000000000, 0.0000465300000000, -0.0001446000000000 ] - [ 0.0000564200000000, -0.0003166700000000, 0.0001023800000000 ] - [ 0.0002436500000000, 0.0002277700000000, 0.0000685000000000 ] - [ -0.0003016000000000, 0.0001098400000000, 0.0000871700000000 ] - [ 0.0001753400000000, 0.0002002300000000, 0.0003197300000000 ] - [ -0.0006738100000000, -0.0000232500000000, -0.0000381600000000 ] - [ -0.0001243600000000, -0.0000373200000000, 0.0000140300000000 ] - [ -0.0504459800000000, 0.0675679400000000, -0.0750656800000000 ] - [ -0.0003372900000000, -0.0009423800000000, -0.0008022700000000 ] - [ 0.0009896200000000, 0.0004805300000000, -0.0008015000000000 ] - [ -0.0002215700000000, 0.0002038900000000, -0.0000136200000000 ] - [ 0.0000126500000000, -0.0002134800000000, 0.0001033100000000 ] - [ 0.0001700100000000, -0.0001662600000000, 0.0001081300000000 ] - [ 0.0217057700000000, -0.0174502300000000, 0.0062359500000000 ] - [ 0.0002934900000000, 0.0000350800000000, -0.0000401800000000 ] - [ 0.0001024700000000, 0.0001007200000000, 0.0001652000000000 ] - [ 0.0000958800000000, 0.0000924800000000, -0.0002679000000000 ] - [ -0.0001217200000000, 0.0000567600000000, -0.0002193200000000 ] - [ 0.0000677100000000, -0.0001514700000000, -0.0002344500000000 ] - [ -0.0003326100000000, 0.0001279500000000, 0.0000309000000000 ] - [ 0.0000288400000000, -0.0003998800000000, 0.0000473800000000 ] - [ 0.0002800400000000, 0.0002458700000000, 0.0000497300000000 ] - [ -0.0002775900000000, 0.0002184000000000, 0.0000437000000000 ] - [ -0.0000496200000000, -0.0003499000000000, 0.0000403100000000 ] - [ 0.0003284200000000, 0.0001308100000000, 0.0000421500000000 ] - [ -0.0000523000000000, -0.0001721000000000, -0.0001810100000000 ] - [ 0.0001938700000000, 0.0000481200000000, -0.0001566400000000 ] - [ -0.0001445400000000, 0.0001358500000000, -0.0001710600000000 ] - [ 0.0001334300000000, 0.0001327400000000, -0.0001724800000000 ] - [ -0.0001779400000000, 0.0000516400000000, -0.0001845300000000 ] - [ 0.0000440200000000, -0.0001792800000000, -0.0001821300000000 ] - [ -0.0003395300000000, 0.0001461300000000, 0.0000304500000000 ] - [ 0.0000486200000000, -0.0003590600000000, 0.0000487000000000 ] - [ 0.0002759600000000, 0.0002239300000000, 0.0000480900000000 ] - [ -0.0003537500000000, 0.0002458000000000, -0.0000120800000000 ] - [ -0.0000482800000000, -0.0001320500000000, 0.0001040600000000 ] - [ 0.0001984500000000, -0.0001072700000000, 0.0001090000000000 ] - [ -0.0000421800000000, -0.0001780500000000, -0.0002204300000000 ] - [ 0.0001792600000000, 0.0000323400000000, -0.0001810500000000 ] - [ -0.0001143400000000, 0.0001240300000000, -0.0002150900000000 ] - [ 0.0001805400000000, 0.0000661600000000, -0.0004938300000000 ] - [ 0.0002334800000000, 0.0001624900000000, -0.0005361900000000 ] - [ 0.0006780900000000, -0.0009731400000000, 0.0001997000000000 ]- atom: 103 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000464900000000, -0.0001497400000000, -0.0004904200000000 ] - [ -0.0003558200000000, 0.0002712400000000, -0.0005926600000000 ] - [ 0.0000010700000000, -0.0003124000000000, 0.0091058200000000 ] - [ -0.0000210800000000, 0.0000215100000000, -0.0003664300000000 ] - [ -0.0002151300000000, -0.0023637100000000, 0.0031857000000000 ] - [ -0.0000123400000000, 0.0000066600000000, -0.0005225500000000 ] - [ 0.0002424600000000, -0.0004260500000000, -0.0004373600000000 ] - [ -0.0003399500000000, 0.0000736800000000, -0.0005502900000000 ] - [ 0.0000048300000000, -0.0000207300000000, -0.0005141200000000 ] - [ 0.0005708800000000, 0.0007028500000000, -0.0003790600000000 ] - [ -0.0000047500000000, 0.0000190900000000, -0.0003430000000000 ] - [ 0.0000024700000000, -0.0000356300000000, 0.0006251300000000 ] - [ 0.0000216400000000, -0.0000197100000000, -0.0003494100000000 ] - [ -0.0000897700000000, 0.0000935900000000, -0.0002754900000000 ] - [ 0.0000294400000000, -0.0000600000000000, -0.0002118700000000 ] - [ 0.0001011200000000, -0.0002568300000000, -0.0000800300000000 ] - [ -0.0001408700000000, 0.0001877200000000, -0.0041340100000000 ] - [ -0.0000462800000000, 0.0003695700000000, 0.0002600600000000 ] - [ 0.0000814700000000, 0.0001449500000000, -0.0002780800000000 ] - [ -0.0000683700000000, -0.0000048400000000, -0.0002998600000000 ] - [ 0.0000609200000000, -0.0001310400000000, -0.0003631900000000 ] - [ -0.0000385200000000, -0.0000793100000000, -0.0002728900000000 ] - [ 0.0000902800000000, 0.0000051300000000, -0.0002684300000000 ] - [ -0.0000442500000000, 0.0000767700000000, -0.0002718300000000 ] - [ 0.0003378200000000, 0.0003516300000000, 0.0016875400000000 ] - [ 0.0034228000000000, 0.0011352800000000, 0.0046897200000000 ] - [ 0.0001157000000000, -0.0004260000000000, 0.0011616500000000 ] - [ -0.0005226000000000, 0.0001584500000000, -0.0001329700000000 ] - [ -0.0000768800000000, 0.0000371300000000, 0.0004206000000000 ] - [ 0.0013559900000000, 0.0000821600000000, -0.0011202400000000 ] - [ 0.0004439800000000, 0.0002099100000000, -0.0007870000000000 ] - [ 0.0038039500000000, -0.0060951300000000, -0.0087011600000000 ] - [ 0.0005975100000000, -0.0003341200000000, -0.0004281500000000 ] - [ 0.0000616600000000, 0.0001956000000000, 0.0001840000000000 ] - [ 0.0006970300000000, -0.0007964600000000, -0.0004511100000000 ] - [ 0.0001853200000000, -0.0003685400000000, 0.0001156600000000 ] - [ -0.0019112800000000, 0.0004194800000000, 0.0014332600000000 ] - [ 0.0006320100000000, -0.0002718700000000, -0.0012006100000000 ] - [ -0.0002632400000000, 0.0004300300000000, -0.0003217100000000 ] - [ 0.0001360900000000, -0.0000314900000000, 0.0001574400000000 ] - [ 0.0000899200000000, 0.0001296100000000, 0.0003686000000000 ] - [ -0.0000351300000000, -0.0002057600000000, 0.0001966900000000 ] - [ -0.0001638400000000, -0.0001218600000000, 0.0003299200000000 ] - [ 0.0001837000000000, -0.0000943300000000, 0.0002885300000000 ] - [ -0.0000079700000000, 0.0001674500000000, 0.0002675000000000 ] - [ -0.0008439400000000, 0.0005570200000000, -0.0005675800000000 ] - [ 0.0000752100000000, -0.0000464800000000, -0.0003949400000000 ] - [ -0.0006996900000000, 0.0010445000000000, -0.0007523200000000 ] - [ -0.0350704800000000, 0.0581001400000000, -0.0692644400000000 ] - [ 0.0002733600000000, -0.0034604300000000, 0.0001886200000000 ] - [ 0.0030817000000000, 0.0002615700000000, 0.0000301500000000 ] - [ 0.0003118700000000, 0.0001388300000000, 0.0002033600000000 ] - [ -0.0002373800000000, 0.0003219900000000, 0.0001782200000000 ] - [ -0.0001385800000000, -0.0005141800000000, 0.0002232100000000 ] - [ -0.0001456100000000, 0.0000566200000000, 0.0001001800000000 ] - [ 0.0000655500000000, -0.0001467900000000, 0.0000849000000000 ] - [ 0.0000531700000000, 0.0001037300000000, 0.0000768400000000 ] - [ -0.0000766000000000, 0.0001340200000000, 0.0001478300000000 ] - [ -0.0000806900000000, -0.0001310700000000, 0.0001397000000000 ] - [ 0.0001583300000000, -0.0000004600000000, 0.0001554100000000 ] - [ 0.0000757600000000, -0.0000907000000000, 0.0002150900000000 ] - [ 0.0000457800000000, 0.0001034100000000, 0.0002077600000000 ] - [ -0.0001215900000000, -0.0000061100000000, 0.0002063700000000 ] - [ 0.0001478000000000, -0.0000203200000000, 0.0002498400000000 ] - [ -0.0000762500000000, 0.0001132300000000, 0.0002077200000000 ] - [ -0.0000760100000000, -0.0001141800000000, 0.0002201700000000 ] - [ -0.0001337000000000, -0.0001398600000000, 0.0003395300000000 ] - [ 0.0002022100000000, -0.0000479600000000, 0.0003106500000000 ] - [ -0.0000323100000000, 0.0002205100000000, 0.0004140700000000 ] - [ -0.0000453300000000, 0.0002003600000000, 0.0001754500000000 ] - [ -0.0004354200000000, -0.0002246900000000, 0.0009083100000000 ] - [ -0.0000380600000000, 0.0001809500000000, -0.0001156600000000 ] - [ -0.0000519900000000, -0.0002681200000000, 0.0003761300000000 ] - [ 0.0002318300000000, 0.0000721400000000, 0.0004826400000000 ] - [ -0.0002270000000000, 0.0002468200000000, 0.0004312300000000 ] - [ 0.0002383200000000, 0.0001527300000000, 0.0004357000000000 ] - [ -0.0002460000000000, 0.0001281100000000, 0.0004228200000000 ] - [ 0.0000162300000000, -0.0002856200000000, 0.0004328000000000 ] - [ -0.0001578500000000, -0.0000264500000000, 0.0001019700000000 ] - [ 0.0000856600000000, -0.0000841000000000, 0.0001278500000000 ] - [ 0.0000391800000000, 0.0001448200000000, 0.0001361300000000 ] - [ -0.0000037500000000, 0.0001240800000000, -0.0001349500000000 ] - [ 0.0000012200000000, -0.0004586500000000, 0.0000848200000000 ] - [ -0.0001506100000000, -0.0000411000000000, 0.0000482800000000 ] - [ -0.0000844500000000, -0.0001386900000000, -0.0000690500000000 ] - [ -0.0001751000000000, 0.0001621800000000, 0.0002126600000000 ] - [ -0.0000705200000000, 0.0000397300000000, 0.0000676100000000 ] - [ -0.0001111300000000, 0.0003291800000000, -0.0005628300000000 ] - [ -0.0006200300000000, -0.0005917900000000, -0.0006094200000000 ] - [ -0.0006098900000000, -0.0014219800000000, 0.0000679400000000 ] - [ 0.0000301700000000, 0.0000396400000000, -0.0005019400000000 ] - [ -0.0009060600000000, 0.0020548500000000, -0.0017855200000000 ] - [ 0.0000529200000000, -0.0001850000000000, -0.0003811500000000 ] - [ 0.0000042000000000, 0.0001451500000000, 0.0002881300000000 ] - [ -0.0001330500000000, -0.0000728800000000, 0.0002940000000000 ] - [ 0.0001252400000000, -0.0000747600000000, 0.0002861500000000 ] - [ 0.0000093900000000, -0.0003061900000000, 0.0003814700000000 ] - [ 0.0002661300000000, 0.0001287800000000, 0.0004245100000000 ] - [ -0.0002495000000000, 0.0001489400000000, 0.0003956700000000 ] - [ 0.0002956800000000, 0.0001257500000000, 0.0001388700000000 ] - [ 0.0001648200000000, 0.0002568000000000, 0.0004985800000000 ] - [ 0.0001790900000000, -0.0005373100000000, 0.0004504900000000 ] - [ 0.0497799600000000, -0.0669752900000000, 0.0767096500000000 ] - [ 0.0004390500000000, 0.0002477400000000, 0.0008068800000000 ] - [ -0.0004373300000000, -0.0000520700000000, 0.0008076200000000 ] - [ -0.0003401800000000, 0.0002417000000000, 0.0000197600000000 ] - [ -0.0001177900000000, -0.0004874300000000, -0.0000949600000000 ] - [ 0.0004879700000000, 0.0004218200000000, -0.0001012800000000 ] - [ -0.0216254800000000, 0.0165431400000000, -0.0067910800000000 ] - [ -0.0000078300000000, 0.0000769700000000, -0.0006053100000000 ] - [ -0.0003579500000000, 0.0001013900000000, -0.0008093400000000 ] - [ 0.0001316500000000, 0.0001206000000000, -0.0003607200000000 ] - [ -0.0001784500000000, 0.0000354100000000, -0.0004041900000000 ] - [ 0.0000003300000000, -0.0001505000000000, -0.0003977300000000 ] - [ -0.0003384100000000, 0.0001314000000000, -0.0000238600000000 ] - [ 0.0000821700000000, -0.0003079500000000, -0.0000399700000000 ] - [ 0.0002742000000000, 0.0002036600000000, -0.0000406900000000 ] - [ -0.0002800000000000, 0.0002144700000000, -0.0000394000000000 ] - [ -0.0000462200000000, -0.0003477300000000, -0.0000359000000000 ] - [ 0.0003241400000000, 0.0001346400000000, -0.0000381600000000 ] - [ -0.0000177200000000, -0.0001369700000000, -0.0004459600000000 ] - [ 0.0001061300000000, 0.0000467900000000, -0.0004738100000000 ] - [ -0.0000899500000000, 0.0000802600000000, -0.0004529000000000 ] - [ 0.0000992600000000, 0.0000719700000000, -0.0004631500000000 ] - [ -0.0001170200000000, 0.0000487800000000, -0.0004479600000000 ] - [ 0.0000139700000000, -0.0001216700000000, -0.0004588700000000 ] - [ -0.0003253300000000, 0.0001179300000000, -0.0000242600000000 ] - [ 0.0000560300000000, -0.0003413100000000, -0.0000416400000000 ] - [ 0.0002753700000000, 0.0002167500000000, -0.0000392200000000 ] - [ -0.0002045200000000, 0.0002057700000000, 0.0000201500000000 ] - [ -0.0000644900000000, -0.0005749100000000, -0.0000953800000000 ] - [ 0.0004724900000000, 0.0003675900000000, -0.0001017000000000 ] - [ -0.0000278100000000, -0.0001261400000000, -0.0004061200000000 ] - [ 0.0001160300000000, 0.0000609700000000, -0.0004506500000000 ] - [ -0.0001160500000000, 0.0000894800000000, -0.0004089200000000 ] - [ 0.0000521300000000, 0.0001507100000000, -0.0001283700000000 ] - [ -0.0005414600000000, -0.0000692200000000, -0.0000807400000000 ] - [ -0.0006175900000000, 0.0006765600000000, -0.0008257300000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000684000000000, 0.0000804100000000, -0.0002899500000000 ] - [ -0.0019109700000000, 0.0000646900000000, 0.0014681900000000 ] - [ 0.0011604300000000, 0.0023930400000000, -0.0050109300000000 ] - [ -0.0000851500000000, 0.0000288300000000, -0.0001020100000000 ] - [ 0.0011166400000000, -0.0021180000000000, 0.0017328900000000 ] - [ -0.0000039100000000, -0.0000106400000000, -0.0002594700000000 ] - [ 0.0005399100000000, -0.0004565700000000, -0.0000617100000000 ] - [ -0.0000560100000000, -0.0000830800000000, -0.0000378600000000 ] - [ 0.0000632100000000, -0.0000404900000000, -0.0002728600000000 ] - [ -0.0000142900000000, 0.0004001200000000, 0.0000415800000000 ] - [ -0.0000043300000000, -0.0000086200000000, -0.0000900900000000 ] - [ 0.0003504200000000, 0.0009299600000000, 0.0003267300000000 ] - [ -0.0000024100000000, 0.0000184800000000, -0.0000813500000000 ] - [ -0.0000241700000000, 0.0000615700000000, -0.0002673900000000 ] - [ 0.0000844500000000, -0.0001477600000000, 0.0001515300000000 ] - [ 0.0020534800000000, 0.0002298200000000, 0.0000063800000000 ] - [ -0.0010946400000000, -0.0027874200000000, -0.0067987200000000 ] - [ -0.0001969000000000, -0.0006814100000000, 0.0003594500000000 ] - [ 0.0000666500000000, 0.0001032500000000, -0.0000703800000000 ] - [ -0.0001342600000000, -0.0000055800000000, -0.0000304400000000 ] - [ 0.0000615800000000, -0.0000894700000000, -0.0000718100000000 ] - [ -0.0000667300000000, -0.0001159800000000, -0.0000421700000000 ] - [ 0.0001112600000000, 0.0000031300000000, -0.0000602300000000 ] - [ -0.0000480000000000, 0.0001125400000000, -0.0000495000000000 ] - [ 0.0026426800000000, 0.0008799300000000, 0.0013814100000000 ] - [ 0.0002538800000000, 0.0004969100000000, 0.0001026800000000 ] - [ -0.0000469800000000, 0.0002221600000000, 0.0002985400000000 ] - [ -0.0002655100000000, 0.0000035100000000, -0.0000805000000000 ] - [ 0.0004638100000000, 0.0000698900000000, -0.0001080500000000 ] - [ 0.0004877300000000, -0.0000597200000000, 0.0001526800000000 ] - [ -0.0011603800000000, 0.0001940600000000, -0.0003473900000000 ] - [ 0.0025728800000000, -0.0019631700000000, -0.0006314800000000 ] - [ 0.0004318600000000, 0.0006744800000000, -0.0000513000000000 ] - [ -0.0016279500000000, 0.0001016500000000, -0.0010703600000000 ] - [ 0.0063287100000000, -0.0005451400000000, 0.0022737900000000 ] - [ 0.0003804100000000, 0.0006212900000000, -0.0007315100000000 ] - [ -0.0020200900000000, 0.0025483100000000, 0.0020885200000000 ] - [ 0.0000217900000000, 0.0008049200000000, -0.0002361500000000 ] - [ -0.0009801200000000, 0.0000602900000000, 0.0001032500000000 ] - [ 0.0000873700000000, 0.0002013800000000, -0.0002937000000000 ] - [ 0.0003912300000000, 0.0003100300000000, 0.0005057300000000 ] - [ 0.0000720900000000, -0.0004389700000000, 0.0003444500000000 ] - [ -0.0001232000000000, -0.0001057500000000, 0.0002369200000000 ] - [ 0.0001824700000000, -0.0000762100000000, 0.0002354500000000 ] - [ 0.0000321500000000, 0.0000779400000000, 0.0000600100000000 ] - [ 0.0003506500000000, 0.0005576700000000, 0.0007425800000000 ] - [ -0.0004589900000000, -0.0000747600000000, 0.0005659800000000 ] - [ 0.0001992300000000, 0.0001365600000000, -0.0009641600000000 ] - [ 0.0666155100000000, 0.0377432500000000, -0.1125511900000000 ] - [ 0.0008583600000000, 0.0020735700000000, 0.0011368500000000 ] - [ -0.0010284000000000, -0.0005507600000000, 0.0011947100000000 ] - [ 0.0001155100000000, 0.0000977600000000, 0.0001782200000000 ] - [ -0.0001662800000000, -0.0000365200000000, 0.0000210100000000 ] - [ -0.0000986300000000, -0.0005844800000000, 0.0003749600000000 ] - [ -0.0001535300000000, 0.0001030200000000, -0.0000216500000000 ] - [ 0.0000535700000000, -0.0001872300000000, 0.0000504200000000 ] - [ -0.0000468700000000, 0.0001531700000000, -0.0000384800000000 ] - [ -0.0000535900000000, 0.0001519400000000, 0.0000415500000000 ] - [ -0.0000971600000000, -0.0001214100000000, 0.0000302500000000 ] - [ 0.0001547200000000, -0.0000273300000000, 0.0000421600000000 ] - [ 0.0000117500000000, -0.0001118900000000, 0.0000748600000000 ] - [ 0.0000867800000000, 0.0000583200000000, 0.0000546100000000 ] - [ -0.0001167600000000, 0.0000826100000000, 0.0000292600000000 ] - [ 0.0001282600000000, 0.0000679700000000, 0.0000564100000000 ] - [ -0.0001206200000000, 0.0000847500000000, 0.0000633200000000 ] - [ 0.0000038600000000, -0.0001457600000000, 0.0000449900000000 ] - [ -0.0001098800000000, -0.0000470700000000, 0.0001706100000000 ] - [ 0.0001030400000000, -0.0000553500000000, 0.0001376600000000 ] - [ 0.0000011300000000, 0.0001252000000000, 0.0001575600000000 ] - [ -0.0004397900000000, -0.0001182300000000, -0.0003290300000000 ] - [ -0.0004317300000000, -0.0003073000000000, 0.0010831600000000 ] - [ -0.0001163900000000, 0.0003495100000000, -0.0002037200000000 ] - [ -0.0000136200000000, -0.0003090000000000, 0.0002163900000000 ] - [ 0.0001821900000000, 0.0000945300000000, 0.0003430500000000 ] - [ -0.0002506600000000, 0.0002442500000000, 0.0003333700000000 ] - [ 0.0002511000000000, 0.0001349100000000, 0.0003289600000000 ] - [ -0.0002321300000000, 0.0001468400000000, 0.0003187100000000 ] - [ -0.0000034600000000, -0.0002938200000000, 0.0003143500000000 ] - [ -0.0001554300000000, -0.0000218200000000, 0.0000362000000000 ] - [ 0.0001050600000000, -0.0001277600000000, 0.0000153600000000 ] - [ 0.0000267900000000, 0.0001304200000000, 0.0000307300000000 ] - [ 0.0002432000000000, 0.0001740000000000, -0.0000356600000000 ] - [ -0.0002290800000000, -0.0001115600000000, -0.0000488200000000 ] - [ 0.0000918700000000, 0.0000317300000000, 0.0000055200000000 ] - [ -0.0000378900000000, -0.0001627700000000, 0.0000966500000000 ] - [ 0.0000765700000000, -0.0000034500000000, -0.0001470900000000 ] - [ -0.0001496700000000, -0.0000274500000000, 0.0001869600000000 ] - [ 0.0001748900000000, -0.0000523800000000, -0.0000871500000000 ] - [ -0.0009430300000000, -0.0004234000000000, -0.0006881800000000 ] - [ -0.0001452000000000, -0.0002971000000000, 0.0002216000000000 ] - [ -0.0006479200000000, -0.0004471300000000, 0.0001877500000000 ] - [ -0.0000350000000000, -0.0004056200000000, -0.0001923300000000 ] - [ 0.0000886900000000, -0.0004238800000000, -0.0002305400000000 ] - [ -0.0000155200000000, 0.0000954000000000, 0.0001500400000000 ] - [ -0.0000774800000000, -0.0000586200000000, 0.0001598700000000 ] - [ 0.0000863800000000, -0.0000388200000000, 0.0001557800000000 ] - [ 0.0000184600000000, -0.0003094800000000, 0.0003106600000000 ] - [ 0.0002568100000000, 0.0001684900000000, 0.0003039500000000 ] - [ -0.0002570500000000, 0.0001482500000000, 0.0003204500000000 ] - [ 0.0002499000000000, 0.0002045700000000, 0.0002700300000000 ] - [ -0.0001599200000000, 0.0001320600000000, 0.0001680800000000 ] - [ 0.0000599700000000, -0.0002678100000000, 0.0003665600000000 ] - [ -0.0104730700000000, -0.0078872100000000, 0.0217404900000000 ] - [ -0.0007605600000000, -0.0012012800000000, -0.0001121600000000 ] - [ 0.0013962600000000, 0.0004917700000000, -0.0000930500000000 ] - [ -0.0000696800000000, 0.0001571300000000, 0.0000722600000000 ] - [ -0.0000880000000000, 0.0000138100000000, 0.0002998500000000 ] - [ 0.0005011300000000, 0.0005077300000000, -0.0006433300000000 ] - [ -0.0675355100000000, -0.0306926500000000, 0.0937548400000000 ] - [ 0.0009717400000000, -0.0014172100000000, 0.0000942200000000 ] - [ 0.0023303700000000, 0.0006456600000000, -0.0001306300000000 ] - [ 0.0001666700000000, 0.0001215000000000, -0.0002978500000000 ] - [ -0.0002381800000000, -0.0000014700000000, -0.0002103600000000 ] - [ -0.0000134900000000, -0.0000905700000000, -0.0004059800000000 ] - [ -0.0003620500000000, 0.0001741200000000, -0.0000026100000000 ] - [ 0.0001005200000000, -0.0003102700000000, -0.0000106900000000 ] - [ 0.0002798000000000, 0.0001955900000000, -0.0000226900000000 ] - [ -0.0002725400000000, 0.0002142300000000, -0.0000152000000000 ] - [ -0.0000502500000000, -0.0003458800000000, -0.0000114200000000 ] - [ 0.0003231300000000, 0.0001336100000000, -0.0000125900000000 ] - [ -0.0000315500000000, -0.0001631000000000, -0.0003515700000000 ] - [ 0.0001373400000000, 0.0000514700000000, -0.0003831800000000 ] - [ -0.0000965200000000, 0.0000958600000000, -0.0003683500000000 ] - [ 0.0001066400000000, 0.0000892300000000, -0.0003774700000000 ] - [ -0.0001327000000000, 0.0000521100000000, -0.0003771300000000 ] - [ 0.0000248800000000, -0.0001392800000000, -0.0003714900000000 ] - [ -0.0003298000000000, 0.0001345800000000, -0.0000135500000000 ] - [ 0.0000579100000000, -0.0003437400000000, -0.0000062000000000 ] - [ 0.0002706200000000, 0.0002170500000000, -0.0000160100000000 ] - [ -0.0002892300000000, 0.0002092100000000, 0.0000076700000000 ] - [ -0.0001005400000000, -0.0003118400000000, 0.0000283800000000 ] - [ 0.0003668100000000, 0.0001517900000000, -0.0000289300000000 ] - [ -0.0000310100000000, -0.0001457400000000, -0.0003592000000000 ] - [ 0.0001368200000000, 0.0000403000000000, -0.0003539800000000 ] - [ -0.0001122500000000, 0.0000936700000000, -0.0003725100000000 ] - [ 0.0000847600000000, 0.0000753800000000, -0.0003500100000000 ] - [ -0.0002182600000000, -0.0000129000000000, -0.0001379900000000 ] - [ -0.0000122200000000, -0.0001020900000000, -0.0004386100000000 ]- atom: 109 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000803900000000, -0.0000736400000000, 0.0000634800000000 ] - [ 0.0018827700000000, -0.0000653000000000, -0.0016892600000000 ] - [ -0.0012777800000000, -0.0023500400000000, 0.0051095300000000 ] - [ 0.0000747000000000, -0.0000210400000000, 0.0002788600000000 ] - [ -0.0011365600000000, 0.0021504000000000, -0.0019578000000000 ] - [ 0.0000016400000000, 0.0000111300000000, 0.0000692100000000 ] - [ -0.0005375700000000, 0.0004656100000000, 0.0002899000000000 ] - [ 0.0000491500000000, 0.0000791500000000, 0.0002543600000000 ] - [ -0.0000566500000000, 0.0000421200000000, 0.0000282000000000 ] - [ 0.0000209700000000, -0.0004113700000000, -0.0003074100000000 ] - [ 0.0000069600000000, 0.0000063300000000, 0.0002712200000000 ] - [ -0.0003458600000000, -0.0009345100000000, -0.0001552900000000 ] - [ 0.0001260900000000, 0.0002353600000000, 0.0002588200000000 ] - [ -0.0002520800000000, -0.0000805600000000, 0.0004409700000000 ] - [ 0.0000786100000000, -0.0000877400000000, 0.0000244800000000 ] - [ -0.0022064600000000, -0.0004660100000000, 0.0001828800000000 ] - [ 0.0015143300000000, 0.0027368300000000, 0.0070437500000000 ] - [ 0.0000718500000000, 0.0009422500000000, -0.0001789400000000 ] - [ 0.0000555500000000, 0.0001545700000000, 0.0002493400000000 ] - [ -0.0001452700000000, -0.0000201800000000, 0.0002112200000000 ] - [ 0.0001088400000000, -0.0001478200000000, 0.0002505400000000 ] - [ -0.0000991000000000, -0.0001197000000000, 0.0002307000000000 ] - [ 0.0001814800000000, -0.0000372300000000, 0.0002471800000000 ] - [ -0.0000664100000000, 0.0001449700000000, 0.0002385000000000 ] - [ -0.0025327800000000, -0.0006436000000000, -0.0012270600000000 ] - [ -0.0005125500000000, -0.0005281900000000, 0.0000678000000000 ] - [ 0.0002154600000000, -0.0004539200000000, -0.0001335200000000 ] - [ 0.0001062000000000, -0.0002274300000000, 0.0002682400000000 ] - [ -0.0001817700000000, -0.0000957500000000, 0.0002776700000000 ] - [ -0.0006007100000000, 0.0002997400000000, 0.0000462400000000 ] - [ 0.0008376200000000, -0.0002916500000000, 0.0002863100000000 ] - [ -0.0023200600000000, 0.0016927800000000, 0.0005724000000000 ] - [ -0.0003654800000000, -0.0003523500000000, -0.0000091800000000 ] - [ 0.0015426900000000, 0.0001913200000000, 0.0009874600000000 ] - [ -0.0066103500000000, 0.0003618100000000, -0.0022466000000000 ] - [ -0.0000822900000000, -0.0007032000000000, 0.0006650800000000 ] - [ 0.0019567800000000, -0.0029458300000000, -0.0022380700000000 ] - [ 0.0003035100000000, -0.0007189300000000, 0.0001502900000000 ] - [ 0.0007367700000000, 0.0001696300000000, -0.0001918700000000 ] - [ 0.0000999000000000, 0.0000414600000000, 0.0001742600000000 ] - [ -0.0006920700000000, -0.0002665600000000, -0.0006216100000000 ] - [ 0.0000438800000000, 0.0001588100000000, -0.0004512700000000 ] - [ -0.0000667400000000, 0.0000050800000000, -0.0000860800000000 ] - [ -0.0000014700000000, -0.0000333900000000, -0.0000873900000000 ] - [ -0.0000256300000000, 0.0001356900000000, 0.0000930300000000 ] - [ -0.0003874600000000, -0.0003697300000000, -0.0006275500000000 ] - [ 0.0002905600000000, -0.0000492200000000, -0.0004142100000000 ] - [ 0.0000146200000000, -0.0002058700000000, 0.0010639000000000 ] - [ -0.0685007600000000, -0.0386981800000000, 0.1128130700000000 ] - [ -0.0003593500000000, -0.0017737300000000, -0.0006289700000000 ] - [ 0.0005052300000000, 0.0007922000000000, -0.0006716500000000 ] - [ 0.0004657500000000, 0.0001580400000000, 0.0002984800000000 ] - [ -0.0003360800000000, 0.0003894300000000, 0.0004541000000000 ] - [ 0.0000321500000000, -0.0000472600000000, 0.0001085100000000 ] - [ -0.0001385100000000, -0.0002016200000000, -0.0000613000000000 ] - [ 0.0001775300000000, -0.0000201500000000, -0.0001306000000000 ] - [ 0.0001001900000000, 0.0001496700000000, -0.0000394700000000 ] - [ -0.0000275000000000, 0.0001640100000000, -0.0000967300000000 ] - [ -0.0001411400000000, -0.0000984300000000, -0.0000799300000000 ] - [ 0.0001617400000000, -0.0000595300000000, -0.0000951200000000 ] - [ -0.0001023600000000, -0.0001679500000000, -0.0001746200000000 ] - [ 0.0001975100000000, 0.0000014400000000, -0.0001500400000000 ] - [ -0.0000814600000000, 0.0001384600000000, -0.0001302600000000 ] - [ 0.0001094100000000, 0.0001715100000000, -0.0001608900000000 ] - [ -0.0002073000000000, 0.0000021200000000, -0.0001673400000000 ] - [ 0.0000844500000000, -0.0001761400000000, -0.0001449500000000 ] - [ -0.0000505400000000, -0.0000277800000000, -0.0000323600000000 ] - [ 0.0000394200000000, -0.0000411400000000, -0.0000032200000000 ] - [ 0.0000123900000000, 0.0000504500000000, -0.0000161800000000 ] - [ 0.0004381300000000, 0.0002890800000000, 0.0004714300000000 ] - [ 0.0002621800000000, 0.0002312200000000, -0.0009395600000000 ] - [ 0.0002601400000000, -0.0004415900000000, 0.0003474900000000 ] - [ -0.0000301400000000, -0.0002635200000000, 0.0002457300000000 ] - [ 0.0003382700000000, 0.0001477900000000, 0.0001284900000000 ] - [ -0.0002083900000000, 0.0000822800000000, 0.0001294100000000 ] - [ 0.0002703500000000, 0.0001058700000000, 0.0001596100000000 ] - [ -0.0002316900000000, 0.0001748400000000, 0.0001707800000000 ] - [ -0.0000422500000000, -0.0002790200000000, 0.0001832300000000 ] - [ -0.0001463400000000, -0.0000842500000000, -0.0001224400000000 ] - [ 0.0001365500000000, -0.0000851500000000, -0.0000993400000000 ] - [ 0.0000267800000000, 0.0001843300000000, -0.0001118900000000 ] - [ -0.0003127600000000, 0.0001235300000000, -0.0000465600000000 ] - [ -0.0000041400000000, -0.0000840500000000, -0.0000250000000000 ] - [ 0.0002021000000000, -0.0001226100000000, -0.0000855700000000 ] - [ -0.0000575100000000, -0.0001363600000000, -0.0001969200000000 ] - [ 0.0002300400000000, 0.0000633100000000, 0.0000416800000000 ] - [ -0.0000599200000000, 0.0002665600000000, -0.0002952400000000 ] - [ 0.0000254400000000, 0.0002640600000000, -0.0000066600000000 ] - [ 0.0006604400000000, 0.0004981300000000, 0.0005988600000000 ] - [ 0.0002237900000000, 0.0000282900000000, -0.0003115300000000 ] - [ 0.0005246800000000, 0.0004062100000000, -0.0000378100000000 ] - [ 0.0001333300000000, 0.0003328900000000, 0.0003388600000000 ] - [ -0.0000694400000000, 0.0005525500000000, 0.0003847900000000 ] - [ -0.0000296100000000, 0.0000279400000000, -0.0000118600000000 ] - [ -0.0000050300000000, -0.0000418500000000, -0.0000214400000000 ] - [ 0.0000360900000000, 0.0000166100000000, -0.0000237200000000 ] - [ 0.0000464600000000, -0.0003110000000000, 0.0001761100000000 ] - [ 0.0002501400000000, 0.0001876800000000, 0.0001899400000000 ] - [ -0.0002920500000000, 0.0001085800000000, 0.0001634300000000 ] - [ 0.0002082000000000, 0.0001229600000000, 0.0002079500000000 ] - [ -0.0003493200000000, 0.0000864400000000, 0.0003117200000000 ] - [ 0.0000029300000000, -0.0002906500000000, 0.0001209800000000 ] - [ 0.0098946800000000, 0.0083305500000000, -0.0215895300000000 ] - [ 0.0008614700000000, 0.0005116100000000, 0.0001183400000000 ] - [ -0.0008350500000000, -0.0000526900000000, 0.0000944900000000 ] - [ -0.0004879300000000, 0.0002859800000000, -0.0000650700000000 ] - [ -0.0000224800000000, -0.0007025200000000, -0.0002883100000000 ] - [ 0.0001667800000000, -0.0002463100000000, 0.0006524800000000 ] - [ 0.0693227300000000, 0.0306729000000000, -0.0942807900000000 ] - [ -0.0006922300000000, 0.0015036600000000, -0.0007436700000000 ] - [ -0.0025220800000000, -0.0004345600000000, -0.0004984000000000 ] - [ 0.0000621100000000, 0.0000903200000000, -0.0003306300000000 ] - [ -0.0000617600000000, 0.0000942200000000, -0.0004138000000000 ] - [ 0.0000801700000000, -0.0002107300000000, -0.0002271500000000 ] - [ -0.0003079200000000, 0.0000839900000000, 0.0000112300000000 ] - [ 0.0000118600000000, -0.0003953000000000, 0.0000196600000000 ] - [ 0.0002719600000000, 0.0002534400000000, 0.0000331800000000 ] - [ -0.0002819600000000, 0.0002179400000000, 0.0000203500000000 ] - [ -0.0000467400000000, -0.0003482800000000, 0.0000167900000000 ] - [ 0.0003278700000000, 0.0001299000000000, 0.0000173800000000 ] - [ -0.0000382100000000, -0.0001454600000000, -0.0002753000000000 ] - [ 0.0001619500000000, 0.0000433700000000, -0.0002469900000000 ] - [ -0.0001374200000000, 0.0001195300000000, -0.0002553500000000 ] - [ 0.0001260200000000, 0.0001147400000000, -0.0002579400000000 ] - [ -0.0001613100000000, 0.0000487800000000, -0.0002560100000000 ] - [ 0.0000326600000000, -0.0001616700000000, -0.0002689100000000 ] - [ -0.0003333300000000, 0.0001275700000000, 0.0000213500000000 ] - [ 0.0000473600000000, -0.0003550500000000, 0.0000151100000000 ] - [ 0.0002780500000000, 0.0002232800000000, 0.0000268900000000 ] - [ -0.0002702900000000, 0.0002413200000000, 0.0000014600000000 ] - [ -0.0000099800000000, -0.0003931100000000, -0.0000182100000000 ] - [ 0.0003009700000000, 0.0001042200000000, 0.0000382400000000 ] - [ -0.0000378500000000, -0.0001570200000000, -0.0002702800000000 ] - [ 0.0001579100000000, 0.0000523600000000, -0.0002769400000000 ] - [ -0.0001172900000000, 0.0001191700000000, -0.0002509100000000 ] - [ 0.0001454500000000, 0.0001391700000000, -0.0002812800000000 ] - [ -0.0000833000000000, 0.0001070400000000, -0.0004929100000000 ] - [ 0.0000815000000000, -0.0002032100000000, -0.0001967800000000 ]- atom: 109 displacement: [ -0.0049999999949880, 0.0086602540407381, 0.0000000000000000 ] forces: - [ 0.0000398000000000, -0.0001994400000000, -0.0003450100000000 ] - [ -0.0004009000000000, -0.0003295800000000, -0.0017565100000000 ] - [ 0.0005308200000000, -0.0082017600000000, 0.0053043100000000 ] - [ -0.0000046200000000, -0.0000040400000000, -0.0001174300000000 ] - [ -0.0014325800000000, 0.0017746500000000, -0.0009677200000000 ] - [ -0.0000082000000000, 0.0000115700000000, -0.0002680400000000 ] - [ -0.0000502900000000, 0.0002489400000000, -0.0000252300000000 ] - [ -0.0000150300000000, 0.0000437800000000, 0.0000811900000000 ] - [ 0.0000207600000000, 0.0000104300000000, -0.0002960900000000 ] - [ 0.0000156800000000, 0.0000319000000000, 0.0002982000000000 ] - [ -0.0000123800000000, 0.0000242700000000, -0.0001150400000000 ] - [ 0.0005237800000000, 0.0002078600000000, 0.0003689600000000 ] - [ 0.0000947900000000, 0.0000863100000000, -0.0000211200000000 ] - [ -0.0000594700000000, -0.0000115700000000, -0.0001512300000000 ] - [ 0.0000084000000000, -0.0000759800000000, -0.0001271800000000 ] - [ -0.0010404400000000, -0.0001004200000000, 0.0004869600000000 ] - [ 0.0015156800000000, -0.0011571400000000, 0.0097986800000000 ] - [ 0.0000332700000000, 0.0015944300000000, -0.0002680300000000 ] - [ 0.0000712700000000, 0.0001174500000000, -0.0000220700000000 ] - [ -0.0000441800000000, -0.0000067200000000, -0.0000774900000000 ] - [ 0.0000248000000000, -0.0000856100000000, -0.0000638600000000 ] - [ -0.0000614900000000, -0.0001011500000000, -0.0000653200000000 ] - [ 0.0001257800000000, -0.0000050200000000, -0.0000716100000000 ] - [ -0.0000545500000000, 0.0000943800000000, -0.0000635100000000 ] - [ -0.0000532600000000, -0.0006560900000000, -0.0001006400000000 ] - [ -0.0005091800000000, 0.0003282800000000, -0.0002315900000000 ] - [ 0.0006458700000000, 0.0002456900000000, 0.0005480800000000 ] - [ 0.0000602900000000, -0.0002749700000000, 0.0000362200000000 ] - [ 0.0001287400000000, -0.0001657600000000, 0.0002490600000000 ] - [ -0.0008022800000000, 0.0008779100000000, -0.0011241400000000 ] - [ -0.0000086800000000, 0.0000856300000000, 0.0000668600000000 ] - [ -0.0012886900000000, 0.0003223500000000, 0.0006031100000000 ] - [ -0.0004686300000000, -0.0007470300000000, -0.0002038700000000 ] - [ 0.0005779500000000, 0.0003922500000000, 0.0000572300000000 ] - [ -0.0044643400000000, 0.0072987200000000, 0.0026101900000000 ] - [ 0.0002991800000000, -0.0009581500000000, 0.0008954800000000 ] - [ 0.0016677300000000, -0.0016398400000000, -0.0030731100000000 ] - [ 0.0004699300000000, -0.0007944400000000, -0.0002526200000000 ] - [ 0.0003666900000000, -0.0000022800000000, -0.0001916900000000 ] - [ 0.0001862500000000, 0.0001089500000000, 0.0001286400000000 ] - [ -0.0000923700000000, 0.0002563500000000, 0.0001430600000000 ] - [ -0.0000887700000000, -0.0000710100000000, 0.0001259800000000 ] - [ -0.0001259400000000, -0.0000803300000000, 0.0001738500000000 ] - [ 0.0001282200000000, -0.0000618600000000, 0.0001864000000000 ] - [ -0.0000020200000000, 0.0001484800000000, 0.0001813000000000 ] - [ 0.0006114700000000, 0.0014534800000000, 0.0011720500000000 ] - [ 0.0002499500000000, 0.0000738700000000, -0.0005075400000000 ] - [ -0.0006371800000000, -0.0013964300000000, 0.0026973500000000 ] - [ -0.0150167400000000, 0.0682917500000000, -0.0612727500000000 ] - [ 0.0007924800000000, -0.0018897900000000, -0.0023593600000000 ] - [ -0.0008762000000000, 0.0007709900000000, -0.0007478500000000 ] - [ 0.0005353800000000, 0.0000574000000000, 0.0002004300000000 ] - [ -0.0003702900000000, 0.0001377400000000, 0.0001968100000000 ] - [ -0.0001790500000000, -0.0003721000000000, 0.0003385100000000 ] - [ -0.0001600100000000, -0.0000010500000000, -0.0000144700000000 ] - [ 0.0000699400000000, -0.0001393500000000, 0.0000489600000000 ] - [ 0.0000771400000000, 0.0001449700000000, 0.0000158300000000 ] - [ -0.0000550400000000, 0.0001463900000000, 0.0000414100000000 ] - [ -0.0001037300000000, -0.0001213000000000, 0.0000468500000000 ] - [ 0.0001582900000000, -0.0000210600000000, 0.0000403100000000 ] - [ 0.0000058900000000, -0.0001177300000000, 0.0000712700000000 ] - [ 0.0000909700000000, 0.0000692300000000, 0.0000732200000000 ] - [ -0.0001054300000000, 0.0000531900000000, 0.0000620200000000 ] - [ 0.0001369700000000, 0.0000530000000000, 0.0000713400000000 ] - [ -0.0001305500000000, 0.0000679400000000, 0.0000476800000000 ] - [ -0.0000142200000000, -0.0001363500000000, 0.0000656400000000 ] - [ -0.0001074900000000, -0.0000598300000000, 0.0001348800000000 ] - [ 0.0000836500000000, -0.0000385000000000, 0.0001190500000000 ] - [ 0.0000241400000000, 0.0001001800000000, 0.0001420300000000 ] - [ 0.0000108800000000, -0.0000019500000000, 0.0000381900000000 ] - [ -0.0006859300000000, 0.0008525100000000, -0.0000640300000000 ] - [ 0.0002191700000000, -0.0004196000000000, 0.0003862300000000 ] - [ -0.0000433300000000, -0.0003066600000000, 0.0003138600000000 ] - [ 0.0002932800000000, 0.0000967800000000, 0.0002795400000000 ] - [ -0.0002028500000000, 0.0001517600000000, 0.0003087800000000 ] - [ 0.0002489500000000, 0.0001417800000000, 0.0003330800000000 ] - [ -0.0002403800000000, 0.0001430200000000, 0.0003253800000000 ] - [ -0.0000031800000000, -0.0002859600000000, 0.0003334100000000 ] - [ -0.0001757600000000, -0.0000177500000000, 0.0000177700000000 ] - [ 0.0000726700000000, -0.0000890700000000, 0.0000489400000000 ] - [ 0.0000992800000000, 0.0001427100000000, 0.0000682500000000 ] - [ 0.0002376700000000, 0.0002774400000000, 0.0000257700000000 ] - [ -0.0000232000000000, -0.0001418000000000, -0.0000777400000000 ] - [ 0.0000442200000000, -0.0005314800000000, 0.0000127800000000 ] - [ -0.0001523000000000, -0.0001047100000000, -0.0001576300000000 ] - [ 0.0000535800000000, 0.0002320300000000, 0.0005027700000000 ] - [ -0.0001438700000000, 0.0000595100000000, 0.0001071600000000 ] - [ -0.0001236700000000, 0.0002594200000000, -0.0005216100000000 ] - [ -0.0000882600000000, 0.0000977700000000, -0.0000714500000000 ] - [ 0.0000730400000000, -0.0001644300000000, -0.0002478600000000 ] - [ -0.0000028600000000, 0.0001175400000000, -0.0000817600000000 ] - [ -0.0000337800000000, -0.0007238300000000, 0.0002845200000000 ] - [ -0.0004146500000000, -0.0003814200000000, -0.0000840400000000 ] - [ -0.0000034000000000, 0.0000952100000000, 0.0001663900000000 ] - [ -0.0000874700000000, -0.0000553000000000, 0.0001758500000000 ] - [ 0.0000865400000000, -0.0000420800000000, 0.0001630800000000 ] - [ 0.0000351600000000, -0.0003128200000000, 0.0002780200000000 ] - [ 0.0002773900000000, 0.0001486500000000, 0.0003503400000000 ] - [ -0.0002780300000000, 0.0001402800000000, 0.0003286800000000 ] - [ 0.0001141000000000, 0.0001026500000000, 0.0001041500000000 ] - [ -0.0002217300000000, 0.0000703600000000, 0.0002355100000000 ] - [ 0.0000610100000000, -0.0003385800000000, 0.0002347300000000 ] - [ 0.0131593200000000, 0.0120976900000000, -0.0258445900000000 ] - [ 0.0012752400000000, 0.0013655800000000, 0.0002308800000000 ] - [ -0.0000402300000000, 0.0003013600000000, -0.0000568900000000 ] - [ -0.0007078100000000, 0.0002891800000000, -0.0000602200000000 ] - [ 0.0001027000000000, -0.0004359300000000, 0.0000972300000000 ] - [ 0.0006850300000000, 0.0002158900000000, -0.0003881500000000 ] - [ 0.0073507900000000, -0.0802185200000000, 0.0750156700000000 ] - [ -0.0016789400000000, 0.0017747200000000, -0.0009141100000000 ] - [ -0.0007080500000000, -0.0005360100000000, -0.0000636000000000 ] - [ 0.0001337300000000, 0.0000824300000000, -0.0003495600000000 ] - [ -0.0001357800000000, 0.0000593700000000, -0.0002718300000000 ] - [ 0.0000129900000000, -0.0001221300000000, -0.0003949900000000 ] - [ -0.0003338200000000, 0.0001412500000000, -0.0000145200000000 ] - [ 0.0000360800000000, -0.0003751100000000, 0.0000053100000000 ] - [ 0.0002718700000000, 0.0002303900000000, 0.0000018800000000 ] - [ -0.0002755700000000, 0.0002138200000000, -0.0000138700000000 ] - [ -0.0000485000000000, -0.0003436100000000, -0.0000132700000000 ] - [ 0.0003237900000000, 0.0001325100000000, -0.0000145000000000 ] - [ -0.0000316200000000, -0.0001360600000000, -0.0003733300000000 ] - [ 0.0001385200000000, 0.0000439500000000, -0.0003606700000000 ] - [ -0.0001103900000000, 0.0000917500000000, -0.0003712100000000 ] - [ 0.0001069500000000, 0.0000853800000000, -0.0003896400000000 ] - [ -0.0001318500000000, 0.0000482800000000, -0.0003752900000000 ] - [ 0.0000211200000000, -0.0001355300000000, -0.0003855000000000 ] - [ -0.0003228700000000, 0.0001189200000000, -0.0000030200000000 ] - [ 0.0000455900000000, -0.0003459200000000, -0.0000231400000000 ] - [ 0.0002863600000000, 0.0002168600000000, -0.0000173300000000 ] - [ -0.0001256300000000, 0.0002541500000000, 0.0000224000000000 ] - [ -0.0001023100000000, -0.0002980400000000, 0.0000105000000000 ] - [ 0.0003201100000000, 0.0001462300000000, 0.0000209900000000 ] - [ -0.0000439300000000, -0.0001410100000000, -0.0003234300000000 ] - [ 0.0001207200000000, 0.0000545100000000, -0.0004131000000000 ] - [ -0.0001066200000000, 0.0000985700000000, -0.0003877300000000 ] - [ 0.0001348800000000, 0.0001785000000000, -0.0000859100000000 ] - [ -0.0001582500000000, 0.0000479400000000, -0.0002979500000000 ] - [ 0.0000063600000000, -0.0001204400000000, -0.0003418800000000 ]- atom: 109 displacement: [ 0.0049999999949880, -0.0086602540407381, 0.0000000000000000 ] forces: - [ -0.0000498900000000, 0.0002065700000000, 0.0001121600000000 ] - [ 0.0003703300000000, 0.0003553500000000, 0.0015199200000000 ] - [ -0.0005364400000000, 0.0082790100000000, -0.0052277900000000 ] - [ -0.0000059500000000, 0.0000125700000000, 0.0002919700000000 ] - [ 0.0014127200000000, -0.0017706000000000, 0.0007610200000000 ] - [ 0.0000059200000000, -0.0000109600000000, 0.0000803700000000 ] - [ 0.0000464500000000, -0.0002434300000000, 0.0002502800000000 ] - [ 0.0000088300000000, -0.0000493600000000, 0.0001345400000000 ] - [ -0.0000145800000000, -0.0000091700000000, 0.0000476600000000 ] - [ -0.0000135700000000, -0.0000360800000000, -0.0005549000000000 ] - [ 0.0000143100000000, -0.0000268800000000, 0.0002897000000000 ] - [ -0.0005186100000000, -0.0002028800000000, -0.0001935100000000 ] - [ 0.0000276500000000, 0.0001644300000000, 0.0001929400000000 ] - [ -0.0002151500000000, -0.0000072000000000, 0.0003226600000000 ] - [ 0.0001536600000000, -0.0001573600000000, 0.0003012500000000 ] - [ 0.0008667100000000, -0.0001419600000000, -0.0003039800000000 ] - [ -0.0011648700000000, 0.0010838900000000, -0.0095593700000000 ] - [ -0.0001594700000000, -0.0013509600000000, 0.0004611500000000 ] - [ 0.0000521400000000, 0.0001376300000000, 0.0001980600000000 ] - [ -0.0002334000000000, -0.0000166600000000, 0.0002556700000000 ] - [ 0.0001420400000000, -0.0001505800000000, 0.0002396700000000 ] - [ -0.0001020700000000, -0.0001358400000000, 0.0002504400000000 ] - [ 0.0001668700000000, -0.0000265500000000, 0.0002549000000000 ] - [ -0.0000624100000000, 0.0001619200000000, 0.0002490100000000 ] - [ 0.0002015900000000, 0.0009098000000000, 0.0002739100000000 ] - [ 0.0002544300000000, -0.0003550600000000, 0.0003969600000000 ] - [ -0.0004891000000000, -0.0004867100000000, -0.0003773300000000 ] - [ -0.0002203400000000, 0.0000384000000000, 0.0001345200000000 ] - [ 0.0001606300000000, 0.0001392400000000, -0.0000805000000000 ] - [ 0.0006810000000000, -0.0006316200000000, 0.0013145700000000 ] - [ -0.0003181400000000, -0.0001767400000000, -0.0001300400000000 ] - [ 0.0015410600000000, -0.0005727100000000, -0.0006475600000000 ] - [ 0.0005472900000000, 0.0010918300000000, 0.0001443600000000 ] - [ -0.0006329200000000, -0.0000943300000000, -0.0001257100000000 ] - [ 0.0042581500000000, -0.0075631900000000, -0.0025657100000000 ] - [ -0.0000042200000000, 0.0008740400000000, -0.0009817600000000 ] - [ -0.0017214600000000, 0.0013087800000000, 0.0029442200000000 ] - [ -0.0001452400000000, 0.0008919900000000, 0.0001621300000000 ] - [ -0.0006077400000000, 0.0002417900000000, 0.0000978600000000 ] - [ 0.0000044700000000, 0.0001287600000000, -0.0002417900000000 ] - [ -0.0002081600000000, -0.0002061600000000, -0.0002476400000000 ] - [ 0.0002025900000000, -0.0002146600000000, -0.0002287100000000 ] - [ -0.0000670900000000, -0.0000124400000000, -0.0000263600000000 ] - [ 0.0000463000000000, -0.0000545400000000, -0.0000438600000000 ] - [ 0.0000177000000000, 0.0000626000000000, -0.0000333800000000 ] - [ -0.0006356400000000, -0.0012504400000000, -0.0010260700000000 ] - [ -0.0004246600000000, -0.0002056300000000, 0.0006627300000000 ] - [ 0.0008424300000000, 0.0013164900000000, -0.0025794100000000 ] - [ 0.0155765700000000, -0.0707135600000000, 0.0629629600000000 ] - [ -0.0003165400000000, 0.0022379400000000, 0.0029108400000000 ] - [ 0.0003669300000000, -0.0005382600000000, 0.0012539100000000 ] - [ 0.0000334700000000, 0.0002002800000000, 0.0002813500000000 ] - [ -0.0001323900000000, 0.0002111100000000, 0.0002835900000000 ] - [ 0.0001200300000000, -0.0002569200000000, 0.0001523900000000 ] - [ -0.0001349100000000, -0.0000935500000000, -0.0000659500000000 ] - [ 0.0001601200000000, -0.0000702600000000, -0.0001268700000000 ] - [ -0.0000214700000000, 0.0001577600000000, -0.0000916900000000 ] - [ -0.0000279500000000, 0.0001696000000000, -0.0000952200000000 ] - [ -0.0001339300000000, -0.0001003500000000, -0.0000950700000000 ] - [ 0.0001589700000000, -0.0000648000000000, -0.0000918800000000 ] - [ -0.0000974300000000, -0.0001595200000000, -0.0001703900000000 ] - [ 0.0001919500000000, -0.0000118000000000, -0.0001687200000000 ] - [ -0.0000904000000000, 0.0001679300000000, -0.0001626500000000 ] - [ 0.0000990100000000, 0.0001855600000000, -0.0001738300000000 ] - [ -0.0001961400000000, 0.0000175300000000, -0.0001500500000000 ] - [ 0.0001030900000000, -0.0001832000000000, -0.0001637400000000 ] - [ -0.0000487000000000, -0.0000230800000000, 0.0000094900000000 ] - [ 0.0000625300000000, -0.0000502300000000, 0.0000199000000000 ] - [ -0.0000189200000000, 0.0000752100000000, 0.0000040500000000 ] - [ -0.0000069800000000, 0.0001793200000000, 0.0001125900000000 ] - [ 0.0005246800000000, -0.0009334100000000, 0.0002130900000000 ] - [ -0.0000763100000000, 0.0003353800000000, -0.0002484800000000 ] - [ -0.0000025000000000, -0.0002643300000000, 0.0001493800000000 ] - [ 0.0002277800000000, 0.0001428900000000, 0.0001931900000000 ] - [ -0.0002548300000000, 0.0001768000000000, 0.0001542700000000 ] - [ 0.0002635200000000, 0.0001041300000000, 0.0001634300000000 ] - [ -0.0002235000000000, 0.0001680700000000, 0.0001722000000000 ] - [ -0.0000341700000000, -0.0002819400000000, 0.0001716200000000 ] - [ -0.0001270400000000, -0.0000819900000000, -0.0000990800000000 ] - [ 0.0001640600000000, -0.0001261900000000, -0.0001282300000000 ] - [ -0.0000411200000000, 0.0001689200000000, -0.0001446200000000 ] - [ -0.0002991900000000, 0.0000234700000000, -0.0001072800000000 ] - [ -0.0002139900000000, -0.0000530500000000, 0.0000012700000000 ] - [ 0.0002512100000000, 0.0004368500000000, -0.0000926900000000 ] - [ 0.0000529100000000, -0.0001907500000000, 0.0000568100000000 ] - [ 0.0002516800000000, -0.0001759300000000, -0.0006081100000000 ] - [ -0.0000620000000000, 0.0001782300000000, -0.0002118600000000 ] - [ 0.0003287400000000, -0.0000457900000000, 0.0004266400000000 ] - [ -0.0002079900000000, -0.0000325800000000, -0.0000317600000000 ] - [ 0.0000061900000000, -0.0001029100000000, 0.0001579700000000 ] - [ -0.0001302700000000, -0.0001569500000000, 0.0002301800000000 ] - [ 0.0001179200000000, 0.0006342500000000, -0.0001476700000000 ] - [ 0.0004521200000000, 0.0005086500000000, 0.0002279300000000 ] - [ -0.0000294000000000, 0.0000305200000000, -0.0000189400000000 ] - [ -0.0000030000000000, -0.0000360400000000, -0.0000278800000000 ] - [ 0.0000322200000000, 0.0000089000000000, -0.0000218100000000 ] - [ 0.0000345200000000, -0.0003143500000000, 0.0002012100000000 ] - [ 0.0002334100000000, 0.0002145500000000, 0.0001366900000000 ] - [ -0.0002791800000000, 0.0001164300000000, 0.0001485200000000 ] - [ 0.0003472600000000, 0.0002277200000000, 0.0003689300000000 ] - [ -0.0002909200000000, 0.0001505400000000, 0.0002347500000000 ] - [ 0.0000017200000000, -0.0002238000000000, 0.0002485900000000 ] - [ -0.0139038200000000, -0.0116755300000000, 0.0252595200000000 ] - [ -0.0012075100000000, -0.0020997800000000, -0.0002300400000000 ] - [ 0.0005970400000000, 0.0001285800000000, 0.0000568300000000 ] - [ 0.0001524500000000, 0.0001546400000000, 0.0000685000000000 ] - [ -0.0002100700000000, -0.0002644600000000, -0.0000892200000000 ] - [ -0.0000174600000000, 0.0000559900000000, 0.0003930900000000 ] - [ -0.0079453900000000, 0.0816704700000000, -0.0763524200000000 ] - [ 0.0020051800000000, -0.0017022400000000, 0.0002876700000000 ] - [ 0.0004608200000000, 0.0007499500000000, -0.0005709800000000 ] - [ 0.0000941600000000, 0.0001304000000000, -0.0002774400000000 ] - [ -0.0001636100000000, 0.0000324900000000, -0.0003512900000000 ] - [ 0.0000540600000000, -0.0001789100000000, -0.0002369500000000 ] - [ -0.0003368000000000, 0.0001182200000000, 0.0000226200000000 ] - [ 0.0000749800000000, -0.0003319800000000, 0.0000030000000000 ] - [ 0.0002829300000000, 0.0002184700000000, 0.0000079900000000 ] - [ -0.0002801900000000, 0.0002182500000000, 0.0000191800000000 ] - [ -0.0000476200000000, -0.0003522500000000, 0.0000186800000000 ] - [ 0.0003279400000000, 0.0001324400000000, 0.0000192800000000 ] - [ -0.0000380000000000, -0.0001717300000000, -0.0002542300000000 ] - [ 0.0001601300000000, 0.0000504400000000, -0.0002699600000000 ] - [ -0.0001231300000000, 0.0001235500000000, -0.0002526100000000 ] - [ 0.0001245900000000, 0.0001179500000000, -0.0002470700000000 ] - [ -0.0001613800000000, 0.0000518900000000, -0.0002585200000000 ] - [ 0.0000366400000000, -0.0001642600000000, -0.0002556300000000 ] - [ -0.0003415100000000, 0.0001452400000000, 0.0000093300000000 ] - [ 0.0000587400000000, -0.0003547900000000, 0.0000306900000000 ] - [ 0.0002647700000000, 0.0002236200000000, 0.0000266800000000 ] - [ -0.0004355200000000, 0.0001968300000000, -0.0000137800000000 ] - [ -0.0000087900000000, -0.0004065500000000, 0.0000002500000000 ] - [ 0.0003494000000000, 0.0001117500000000, -0.0000124200000000 ] - [ -0.0000252500000000, -0.0001622000000000, -0.0003052800000000 ] - [ 0.0001742300000000, 0.0000381500000000, -0.0002177200000000 ] - [ -0.0001230600000000, 0.0001143800000000, -0.0002359800000000 ] - [ 0.0000947500000000, 0.0000352900000000, -0.0005451800000000 ] - [ -0.0001436800000000, 0.0000449600000000, -0.0003268800000000 ] - [ 0.0000644400000000, -0.0001866700000000, -0.0002922200000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002238400000000, 0.0000873800000000, 0.0014992100000000 ] - [ 0.0081233800000000, -0.0022196800000000, 0.0039673000000000 ] - [ -0.0091404900000000, 0.0045927500000000, 0.0105539700000000 ] - [ 0.0002627800000000, -0.0000782600000000, 0.0017510200000000 ] - [ 0.0002131800000000, 0.0011146300000000, -0.0052278300000000 ] - [ 0.0000133900000000, 0.0000116700000000, 0.0013550700000000 ] - [ -0.0013882700000000, 0.0016154100000000, 0.0015508800000000 ] - [ 0.0001108500000000, -0.0000221600000000, 0.0012952600000000 ] - [ -0.0001981200000000, 0.0001611100000000, 0.0012213900000000 ] - [ -0.0000747700000000, -0.0001242600000000, -0.0001662500000000 ] - [ 0.0000182900000000, -0.0000059300000000, 0.0016951300000000 ] - [ -0.0009628100000000, -0.0006959700000000, -0.0040631800000000 ] - [ 0.0003157900000000, 0.0008468800000000, 0.0017042500000000 ] - [ -0.0009834300000000, -0.0004303200000000, 0.0024235300000000 ] - [ 0.0004204500000000, -0.0002773100000000, 0.0007739800000000 ] - [ 0.0000104300000000, 0.0000029000000000, -0.0018272000000000 ] - [ -0.0148322400000000, 0.0153134400000000, 0.0024747700000000 ] - [ -0.0003461400000000, -0.0007065300000000, -0.0020959200000000 ] - [ 0.0000818100000000, 0.0003612800000000, 0.0013300600000000 ] - [ -0.0004069700000000, -0.0000851900000000, 0.0013413500000000 ] - [ 0.0003154700000000, -0.0003373500000000, 0.0014074900000000 ] - [ -0.0002393400000000, -0.0002105400000000, 0.0013570700000000 ] - [ 0.0003747100000000, -0.0001277200000000, 0.0014155600000000 ] - [ -0.0001149300000000, 0.0003109100000000, 0.0013846500000000 ] - [ 0.0026016400000000, -0.0001485300000000, -0.0023007700000000 ] - [ -0.0004811200000000, -0.0016628100000000, -0.0019314400000000 ] - [ -0.0005454900000000, -0.0003625700000000, -0.0017781700000000 ] - [ 0.0004624600000000, 0.0008401900000000, 0.0022893800000000 ] - [ -0.0001984200000000, 0.0000339200000000, 0.0012306600000000 ] - [ 0.0000425700000000, -0.0006582300000000, 0.0023862600000000 ] - [ -0.0000283200000000, 0.0006964100000000, 0.0010430800000000 ] - [ -0.0027219400000000, 0.0031587900000000, 0.0005881800000000 ] - [ -0.0000920900000000, -0.0005526400000000, 0.0006594700000000 ] - [ -0.0018199000000000, -0.0002942500000000, 0.0010981800000000 ] - [ 0.0043157100000000, -0.0053739000000000, -0.0169375200000000 ] - [ -0.0005186000000000, 0.0013569600000000, 0.0011778300000000 ] - [ 0.0032276900000000, -0.0000867400000000, 0.0065543600000000 ] - [ -0.0002627600000000, 0.0000390500000000, 0.0023278100000000 ] - [ 0.0000971500000000, -0.0008595300000000, 0.0019444500000000 ] - [ -0.0002530800000000, 0.0004366900000000, -0.0002458400000000 ] - [ -0.0018512400000000, -0.0014446000000000, -0.0026124700000000 ] - [ 0.0002695000000000, 0.0010457900000000, -0.0023414200000000 ] - [ 0.0001492900000000, 0.0002941600000000, -0.0010150500000000 ] - [ -0.0003911200000000, 0.0000594100000000, -0.0010037600000000 ] - [ -0.0000329700000000, 0.0000099900000000, -0.0004083300000000 ] - [ -0.0006833300000000, -0.0017066100000000, -0.0027209100000000 ] - [ 0.0006689500000000, -0.0001613200000000, -0.0007222500000000 ] - [ 0.0004697100000000, 0.0010102400000000, -0.0022921100000000 ] - [ -0.0826061800000000, -0.1373863100000000, 0.2619384100000000 ] - [ 0.0013102400000000, -0.0038787800000000, 0.0009880000000000 ] - [ 0.0023510700000000, 0.0001487600000000, 0.0013233400000000 ] - [ 0.0001947400000000, 0.0002322500000000, 0.0010239500000000 ] - [ -0.0003320000000000, -0.0000938300000000, 0.0010750500000000 ] - [ 0.0021149900000000, 0.0020949800000000, 0.0005930600000000 ] - [ -0.0000610200000000, -0.0008021700000000, -0.0003842600000000 ] - [ 0.0005370600000000, 0.0003181100000000, -0.0005180300000000 ] - [ -0.0000071900000000, 0.0002633300000000, -0.0002175600000000 ] - [ 0.0000842200000000, 0.0002397300000000, -0.0006177600000000 ] - [ -0.0002829900000000, -0.0000243300000000, -0.0005814800000000 ] - [ 0.0001774800000000, -0.0002013100000000, -0.0006336700000000 ] - [ -0.0005071000000000, -0.0003407200000000, -0.0010590100000000 ] - [ 0.0005529500000000, -0.0002455100000000, -0.0009755300000000 ] - [ 0.0000069400000000, 0.0004893400000000, -0.0009066300000000 ] - [ 0.0000325000000000, 0.0005839900000000, -0.0010000500000000 ] - [ -0.0005087500000000, -0.0002463900000000, -0.0009761400000000 ] - [ 0.0004631600000000, -0.0003193200000000, -0.0009671000000000 ] - [ 0.0001425300000000, 0.0001124800000000, -0.0006334000000000 ] - [ -0.0001848700000000, 0.0000375000000000, -0.0006052000000000 ] - [ 0.0000287900000000, -0.0001640100000000, -0.0006352800000000 ] - [ 0.0006093700000000, 0.0002748600000000, 0.0007529400000000 ] - [ 0.0040172800000000, -0.0015983900000000, -0.0027638300000000 ] - [ 0.0007300800000000, -0.0009717800000000, 0.0008002800000000 ] - [ 0.0000058300000000, -0.0002163400000000, -0.0000999000000000 ] - [ 0.0004119900000000, 0.0003111700000000, -0.0005507100000000 ] - [ -0.0001910500000000, -0.0001455700000000, -0.0004173700000000 ] - [ 0.0003207000000000, 0.0000102800000000, -0.0004432100000000 ] - [ -0.0001965200000000, 0.0002583500000000, -0.0003915200000000 ] - [ -0.0001538900000000, -0.0002543700000000, -0.0003745100000000 ] - [ -0.0001091600000000, -0.0002773600000000, -0.0006598000000000 ] - [ 0.0003009900000000, -0.0000309600000000, -0.0006485700000000 ] - [ -0.0001498400000000, 0.0002870800000000, -0.0006993400000000 ] - [ -0.0007381200000000, 0.0000192500000000, -0.0004566400000000 ] - [ -0.0000885200000000, -0.0001792200000000, -0.0004273600000000 ] - [ 0.0003853900000000, 0.0003521000000000, -0.0004506000000000 ] - [ -0.0002813300000000, -0.0003062000000000, -0.0008713400000000 ] - [ 0.0006010500000000, -0.0002783300000000, -0.0012702400000000 ] - [ 0.0000342300000000, 0.0006774600000000, -0.0015831500000000 ] - [ 0.0001965300000000, -0.0004575800000000, 0.0006098000000000 ] - [ -0.0003046300000000, 0.0003304500000000, 0.0003140700000000 ] - [ -0.0001556500000000, 0.0006186300000000, 0.0000822800000000 ] - [ -0.0007114600000000, -0.0003306500000000, 0.0020080800000000 ] - [ 0.0007693600000000, 0.0003611600000000, 0.0022606300000000 ] - [ -0.0001472400000000, 0.0006469100000000, 0.0017535600000000 ] - [ -0.0000891400000000, -0.0002357800000000, -0.0006803800000000 ] - [ 0.0002699500000000, 0.0000412000000000, -0.0007217000000000 ] - [ -0.0001642800000000, 0.0002058400000000, -0.0007086100000000 ] - [ 0.0001398700000000, -0.0003185400000000, -0.0003583500000000 ] - [ 0.0001957600000000, 0.0003029700000000, -0.0003856700000000 ] - [ -0.0003559400000000, 0.0000060400000000, -0.0004303500000000 ] - [ 0.0003904300000000, 0.0001520800000000, 0.0000959200000000 ] - [ -0.0005001200000000, 0.0002932100000000, -0.0000045800000000 ] - [ -0.0000986400000000, -0.0003100100000000, -0.0001538500000000 ] - [ 0.0004795200000000, -0.0071768100000000, 0.0064732700000000 ] - [ 0.0009004500000000, 0.0006613100000000, 0.0004897400000000 ] - [ -0.0003933300000000, -0.0000364600000000, 0.0002886100000000 ] - [ 0.0001536600000000, 0.0002365800000000, -0.0001810000000000 ] - [ 0.0001016300000000, 0.0000612100000000, -0.0002275900000000 ] - [ -0.0028722900000000, -0.0037602300000000, 0.0005192900000000 ] - [ 0.0902247200000000, 0.1356431700000000, -0.2645730100000000 ] - [ -0.0003028900000000, 0.0000188700000000, -0.0026867600000000 ] - [ -0.0007379500000000, -0.0000388800000000, -0.0026905000000000 ] - [ -0.0001196600000000, 0.0000118700000000, -0.0004304900000000 ] - [ 0.0000454700000000, 0.0001406100000000, -0.0004489600000000 ] - [ 0.0001554200000000, -0.0002491600000000, -0.0000536300000000 ] - [ -0.0002629300000000, -0.0000177100000000, 0.0000980000000000 ] - [ -0.0000653300000000, -0.0005142000000000, 0.0001021300000000 ] - [ 0.0002287900000000, 0.0003264900000000, 0.0001411000000000 ] - [ -0.0002976800000000, 0.0002284100000000, 0.0001496600000000 ] - [ -0.0000440300000000, -0.0003618700000000, 0.0001359800000000 ] - [ 0.0003402500000000, 0.0001246900000000, 0.0001421300000000 ] - [ -0.0000795400000000, -0.0001890100000000, 0.0001175500000000 ] - [ 0.0002860200000000, 0.0000553300000000, 0.0002009600000000 ] - [ -0.0002145500000000, 0.0002091300000000, 0.0001630300000000 ] - [ 0.0001865600000000, 0.0002124100000000, 0.0002057500000000 ] - [ -0.0002659800000000, 0.0000479500000000, 0.0001892800000000 ] - [ 0.0000809300000000, -0.0002543800000000, 0.0001746400000000 ] - [ -0.0003488600000000, 0.0001339400000000, 0.0001369100000000 ] - [ 0.0000567400000000, -0.0003743700000000, 0.0001461200000000 ] - [ 0.0002682200000000, 0.0002417100000000, 0.0001643300000000 ] - [ -0.0004834200000000, 0.0002354600000000, 0.0000512200000000 ] - [ 0.0001018300000000, -0.0005139900000000, 0.0000981900000000 ] - [ 0.0003560200000000, 0.0001636600000000, 0.0000867100000000 ] - [ -0.0000727700000000, -0.0002431800000000, 0.0001168300000000 ] - [ 0.0002643900000000, 0.0000479000000000, 0.0001601600000000 ] - [ -0.0001608700000000, 0.0002123200000000, 0.0002043300000000 ] - [ 0.0001505600000000, 0.0001076800000000, -0.0004306600000000 ] - [ -0.0000074100000000, 0.0000828300000000, -0.0004485300000000 ] - [ 0.0001249900000000, -0.0002960200000000, -0.0000526700000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002138900000000, -0.0000765400000000, -0.0016983300000000 ] - [ -0.0079091100000000, 0.0021788300000000, -0.0041191300000000 ] - [ 0.0090435100000000, -0.0043705800000000, -0.0102694100000000 ] - [ -0.0002658800000000, 0.0000860200000000, -0.0015407200000000 ] - [ -0.0002072500000000, -0.0010898800000000, 0.0049367100000000 ] - [ -0.0000155600000000, -0.0000118000000000, -0.0015149300000000 ] - [ 0.0013531600000000, -0.0015717100000000, -0.0013010800000000 ] - [ -0.0001153200000000, 0.0000191300000000, -0.0010472400000000 ] - [ 0.0001981900000000, -0.0001563100000000, -0.0014360000000000 ] - [ 0.0000747100000000, 0.0001065900000000, -0.0000939700000000 ] - [ -0.0000175700000000, 0.0000026300000000, -0.0014790700000000 ] - [ 0.0009409700000000, 0.0006693200000000, 0.0041512700000000 ] - [ -0.0001876800000000, -0.0005785300000000, -0.0014942600000000 ] - [ 0.0006851700000000, 0.0004010500000000, -0.0021897400000000 ] - [ -0.0002496100000000, 0.0000424900000000, -0.0005881100000000 ] - [ -0.0001829300000000, -0.0002431600000000, 0.0019606000000000 ] - [ 0.0147596000000000, -0.0149308000000000, -0.0023299500000000 ] - [ 0.0002207600000000, 0.0009443400000000, 0.0022265300000000 ] - [ 0.0000397500000000, -0.0001002200000000, -0.0011270900000000 ] - [ 0.0001232600000000, 0.0000573500000000, -0.0011357200000000 ] - [ -0.0001414700000000, 0.0000992900000000, -0.0012043100000000 ] - [ 0.0000744200000000, -0.0000280600000000, -0.0011461400000000 ] - [ -0.0000777100000000, 0.0000947500000000, -0.0012043400000000 ] - [ -0.0000044500000000, -0.0000519900000000, -0.0011720800000000 ] - [ -0.0024676600000000, 0.0004042300000000, 0.0024358500000000 ] - [ 0.0002028900000000, 0.0015983600000000, 0.0020753300000000 ] - [ 0.0007006800000000, 0.0001137300000000, 0.0019174100000000 ] - [ -0.0006189900000000, -0.0010653700000000, -0.0020829400000000 ] - [ 0.0004748100000000, -0.0000573000000000, -0.0010353400000000 ] - [ -0.0001480000000000, 0.0008834600000000, -0.0021362300000000 ] - [ -0.0002760800000000, -0.0007838900000000, -0.0010884400000000 ] - [ 0.0029009600000000, -0.0033320400000000, -0.0006357700000000 ] - [ 0.0001599200000000, 0.0008679600000000, -0.0007058500000000 ] - [ 0.0017245500000000, 0.0005837800000000, -0.0011312500000000 ] - [ -0.0043888900000000, 0.0050671900000000, 0.0162761000000000 ] - [ 0.0007989100000000, -0.0014170800000000, -0.0012182600000000 ] - [ -0.0032486500000000, -0.0002366500000000, -0.0065067600000000 ] - [ 0.0005773000000000, 0.0000561500000000, -0.0023706100000000 ] - [ -0.0003365000000000, 0.0010823400000000, -0.0020032400000000 ] - [ 0.0004352300000000, -0.0001904700000000, 0.0001299600000000 ] - [ 0.0015026600000000, 0.0014512700000000, 0.0024374900000000 ] - [ -0.0001522200000000, -0.0012960700000000, 0.0021710200000000 ] - [ -0.0003439700000000, -0.0003724600000000, 0.0011360100000000 ] - [ 0.0005513300000000, -0.0001819900000000, 0.0011179500000000 ] - [ 0.0000557600000000, 0.0002024000000000, 0.0005458000000000 ] - [ 0.0006370000000000, 0.0018785700000000, 0.0028224700000000 ] - [ -0.0008337300000000, 0.0000335600000000, 0.0008631700000000 ] - [ -0.0002553500000000, -0.0010634500000000, 0.0023468400000000 ] - [ 0.0902503300000000, 0.1485055900000000, -0.2774150800000000 ] - [ -0.0008427900000000, 0.0041684700000000, -0.0004743300000000 ] - [ -0.0027868600000000, 0.0000943200000000, -0.0008118900000000 ] - [ 0.0003762200000000, 0.0000259600000000, -0.0005234100000000 ] - [ -0.0001689000000000, 0.0004407700000000, -0.0005723200000000 ] - [ -0.0021155300000000, -0.0026535000000000, -0.0000940600000000 ] - [ -0.0002310400000000, 0.0006882000000000, 0.0002977300000000 ] - [ -0.0002950800000000, -0.0005152100000000, 0.0004294800000000 ] - [ 0.0000624300000000, 0.0000413500000000, 0.0001399300000000 ] - [ -0.0001664400000000, 0.0000761300000000, 0.0005533300000000 ] - [ 0.0000446600000000, -0.0001964200000000, 0.0005227900000000 ] - [ 0.0001393100000000, 0.0001148400000000, 0.0005708700000000 ] - [ 0.0004022900000000, 0.0000582300000000, 0.0009342600000000 ] - [ -0.0002589200000000, 0.0002950300000000, 0.0008571000000000 ] - [ -0.0001992400000000, -0.0002582300000000, 0.0007855500000000 ] - [ 0.0002026300000000, -0.0003320400000000, 0.0008727500000000 ] - [ 0.0001709900000000, 0.0003253400000000, 0.0008497900000000 ] - [ -0.0003625400000000, -0.0000070500000000, 0.0008440700000000 ] - [ -0.0003037200000000, -0.0001820900000000, 0.0007602600000000 ] - [ 0.0003235000000000, -0.0001374600000000, 0.0007284200000000 ] - [ -0.0000106200000000, 0.0003372200000000, 0.0007647000000000 ] - [ -0.0005918900000000, -0.0000873400000000, -0.0005783600000000 ] - [ -0.0040733400000000, 0.0014642800000000, 0.0028518300000000 ] - [ -0.0005657800000000, 0.0008606200000000, -0.0006351600000000 ] - [ -0.0000487300000000, -0.0003514900000000, 0.0005577100000000 ] - [ 0.0001105500000000, -0.0000647200000000, 0.0010073200000000 ] - [ -0.0002662500000000, 0.0004636800000000, 0.0008674700000000 ] - [ 0.0001874900000000, 0.0002315800000000, 0.0009296800000000 ] - [ -0.0002628700000000, 0.0000513800000000, 0.0008796700000000 ] - [ 0.0001163900000000, -0.0003068500000000, 0.0008717100000000 ] - [ -0.0001933200000000, 0.0001743400000000, 0.0005656300000000 ] - [ -0.0000608300000000, -0.0001836000000000, 0.0005555900000000 ] - [ 0.0002052600000000, 0.0000261000000000, 0.0006089900000000 ] - [ 0.0006620500000000, 0.0002787200000000, 0.0003685100000000 ] - [ -0.0001439600000000, -0.0000201800000000, 0.0003457600000000 ] - [ -0.0000843600000000, -0.0004313100000000, 0.0003619900000000 ] - [ 0.0001710400000000, 0.0000059100000000, 0.0007455900000000 ] - [ -0.0002841800000000, 0.0003222100000000, 0.0011288800000000 ] - [ -0.0002371100000000, -0.0004268400000000, 0.0014510400000000 ] - [ 0.0000079800000000, 0.0006706700000000, -0.0007003800000000 ] - [ 0.0000200000000000, -0.0002559900000000, -0.0004060000000000 ] - [ 0.0002417400000000, -0.0008783700000000, -0.0001814900000000 ] - [ 0.0005795600000000, 0.0002945100000000, -0.0018325600000000 ] - [ -0.0006634500000000, -0.0004335600000000, -0.0020821400000000 ] - [ 0.0001806500000000, -0.0005015900000000, -0.0015749400000000 ] - [ 0.0000698700000000, 0.0003598200000000, 0.0008236000000000 ] - [ -0.0003657700000000, -0.0001197700000000, 0.0008651700000000 ] - [ 0.0002742400000000, -0.0002501800000000, 0.0008456100000000 ] - [ -0.0000563400000000, -0.0003180500000000, 0.0008126200000000 ] - [ 0.0003163500000000, 0.0000765300000000, 0.0008466600000000 ] - [ -0.0002161700000000, 0.0002439100000000, 0.0008820800000000 ] - [ 0.0000693900000000, 0.0001751500000000, 0.0003770000000000 ] - [ -0.0000100000000000, -0.0000741900000000, 0.0004762900000000 ] - [ 0.0001579800000000, -0.0002468600000000, 0.0006288500000000 ] - [ -0.0008749500000000, 0.0074447100000000, -0.0065525100000000 ] - [ -0.0007960300000000, -0.0013447700000000, -0.0004863400000000 ] - [ 0.0009223100000000, 0.0004576100000000, -0.0002776000000000 ] - [ -0.0007067400000000, 0.0002093400000000, 0.0001835800000000 ] - [ -0.0002060200000000, -0.0007569300000000, 0.0002270100000000 ] - [ 0.0034500900000000, 0.0039203800000000, -0.0005070800000000 ] - [ -0.0980471200000000, -0.1480678300000000, 0.2805106500000000 ] - [ 0.0005759600000000, 0.0001009100000000, 0.0020116900000000 ] - [ 0.0004609300000000, 0.0002372800000000, 0.0020083500000000 ] - [ 0.0003426900000000, 0.0002001300000000, -0.0001998100000000 ] - [ -0.0003423400000000, -0.0000461100000000, -0.0001790900000000 ] - [ -0.0000852300000000, -0.0000571400000000, -0.0005715800000000 ] - [ -0.0004066000000000, 0.0002729600000000, -0.0000885500000000 ] - [ 0.0001738700000000, -0.0001973500000000, -0.0000927500000000 ] - [ 0.0003246500000000, 0.0001256100000000, -0.0001291200000000 ] - [ -0.0002587300000000, 0.0002049700000000, -0.0001412900000000 ] - [ -0.0000527000000000, -0.0003348200000000, -0.0001278500000000 ] - [ 0.0003121000000000, 0.0001391900000000, -0.0001343000000000 ] - [ 0.0000082100000000, -0.0001211300000000, -0.0007349900000000 ] - [ 0.0000172400000000, 0.0000396400000000, -0.0008198100000000 ] - [ -0.0000222100000000, 0.0000096200000000, -0.0007763100000000 ] - [ 0.0000473000000000, -0.0000051100000000, -0.0008299800000000 ] - [ -0.0000315500000000, 0.0000521600000000, -0.0008113000000000 ] - [ -0.0000214700000000, -0.0000487300000000, -0.0008046600000000 ] - [ -0.0003168000000000, 0.0001302900000000, -0.0001292400000000 ] - [ 0.0000482900000000, -0.0003273900000000, -0.0001368800000000 ] - [ 0.0002836700000000, 0.0002000700000000, -0.0001534700000000 ] - [ -0.0000830700000000, 0.0002154900000000, -0.0000417800000000 ] - [ -0.0002111600000000, -0.0001946100000000, -0.0000870700000000 ] - [ 0.0003142800000000, 0.0000943800000000, -0.0000764800000000 ] - [ 0.0000026100000000, -0.0000644100000000, -0.0007359600000000 ] - [ 0.0000353800000000, 0.0000456900000000, -0.0007793900000000 ] - [ -0.0000722300000000, 0.0000040300000000, -0.0008172600000000 ] - [ 0.0000813800000000, 0.0001077800000000, -0.0001993300000000 ] - [ -0.0002955100000000, 0.0000119700000000, -0.0001780500000000 ] - [ -0.0000521600000000, -0.0000142700000000, -0.0005698300000000 ]