# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01d58389-d7d6-4f1d-bc1d-e7cc54dd4866/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 Ga2(SO4)3 / R-3 (148) / materials id 541451](https://mdr.nims.go.jp/datasets/f4c317ba-87da-481e-ac64-4040babc78bb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"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: - [ 4.047945793333337, 2.337082593333331, 7.351586903333326 ] # a - [ -4.047945796666663, 2.337082593333331, 7.351586903333326 ] # b - [ 0.000000003333337, -4.674165186666668, 7.351586903333326 ] # c points: - symbol: Ga # 1 coordinates: [ 0.144192920000000, 0.144192920000000, 0.144192920000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.855807080000000, 0.855807070000000, 0.855807080000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.348647710000000, 0.348647720000000, 0.348647710000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.651352290000000, 0.651352300000001, 0.651352290000000 ] mass: 69.723000 - symbol: S # 5 coordinates: [ 0.039301060000000, 0.751121950000000, 0.457752590000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.457752590000000, 0.039301060000000, 0.751121950000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.751121950000000, 0.457752590000000, 0.039301060000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.960698940000000, 0.248878040000001, 0.542247410000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.542247410000000, 0.960698940000001, 0.248878040000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.248878040000000, 0.542247410000001, 0.960698940000000 ] mass: 32.065000 - symbol: O # 11 coordinates: [ 0.015962860000000, 0.795355480000000, 0.611536820000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.611536820000000, 0.015962840000000, 0.795355500000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.795355500000000, 0.611536800000000, 0.015962860000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.984037140000000, 0.204644510000000, 0.388463180000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.388463180000000, 0.984037150000001, 0.204644500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.204644500000000, 0.388463190000001, 0.984037140000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.842819200000000, 0.788714350000000, 0.473719080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.473719080000000, 0.842819200000000, 0.788714350000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.788714350000000, 0.473719080000000, 0.842819200000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.157180800000000, 0.211285640000001, 0.526280920000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.526280920000000, 0.157180800000001, 0.211285640000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.211285640000000, 0.526280920000001, 0.157180800000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.173721240000000, 0.539967600000000, 0.485411620000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.485411620000000, 0.173721250000000, 0.539967590000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.539967590000000, 0.485411630000000, 0.173721240000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.826278770000000, 0.460032400000001, 0.514588390000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.514588390000000, 0.826278750000001, 0.460032420000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.460032420000000, 0.514588370000001, 0.826278770000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.129331150000000, 0.882510070000000, 0.256917680000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.256917680000000, 0.129331150000000, 0.882510070000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.882510070000000, 0.256917680000000, 0.129331150000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.870668850000000, 0.117489930000001, 0.743082310000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.743082310000000, 0.870668860000001, 0.117489920000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.117489920000000, 0.743082320000000, 0.870668850000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.123519440556145, 0.071313982376130, 0.045341684416761 ] # a* - [ -0.123519440556145, 0.071313982199956, 0.045341684416761 ] # b* - [ 0.000000000000000, -0.142627964576086, 0.045341684416761 ] # c*unit_cell: lattice: - [ 8.095891590000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.047945800000000, 7.011247780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.054760710000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.144192920000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.189140410000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.015314380000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318018960000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477526260000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.522473740000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.348647710000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651352290000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.810859590000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855807080000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681981040000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.984685620000000 ] mass: 69.723000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.956575860000000, 0.624972610000000, 0.082725200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.375027390000000, 0.331603250000000, 0.082725200000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.668396750000000, 0.043424140000000, 0.082725200000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.710090810000000, 0.708360720000000, 0.250608130000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.291639280000000, 0.001730090000000, 0.250608130000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.998269910000000, 0.289909190000000, 0.250608130000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.623242530000000, 0.958305950000000, 0.416058540000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 20 coordinates: [ 0.041694050000000, 0.664936580000000, 0.416058540000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 21 coordinates: [ 0.335063420000000, 0.376757470000000, 0.416058540000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 22 coordinates: [ 0.376757470000000, 0.041694050000000, 0.583941460000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 23 coordinates: [ 0.958305950000000, 0.335063420000000, 0.583941460000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.664936580000000, 0.623242530000000, 0.583941460000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 25 coordinates: [ 0.289909190000000, 0.291639280000000, 0.749391870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 26 coordinates: [ 0.708360720000000, 0.998269910000000, 0.749391870000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 27 coordinates: [ 0.001730090000000, 0.710090810000000, 0.749391870000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 28 coordinates: [ 0.043424140000000, 0.375027390000000, 0.917274800000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 29 coordinates: [ 0.624972610000000, 0.668396750000000, 0.917274800000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 30 coordinates: [ 0.331603250000000, 0.956575860000000, 0.917274800000000 ] mass: 32.065000 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.875011140000000, 0.529414900000000, 0.140951720000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.470585100000000, 0.345596220000000, 0.140951720000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.654403780000000, 0.124988860000000, 0.140951720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.791655530000000, 0.803918430000000, 0.192381610000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.196081570000000, 0.987737110000000, 0.192381610000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.012262890000000, 0.208344470000000, 0.192381610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.807734990000000, 0.561365130000000, 0.035084210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.438634870000000, 0.246369860000000, 0.035084210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.753630140000000, 0.192265010000000, 0.035084210000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.858931680000000, 0.771968200000000, 0.298249120000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.228031800000000, 0.086963480000000, 0.298249120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.913036520000000, 0.141068320000000, 0.298249120000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.107354420000000, 0.580955200000000, 0.066366820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.419044800000000, 0.526399230000000, 0.066366820000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.473600770000000, 0.892645580000000, 0.066366820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.559312250000000, 0.752378130000000, 0.266966520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.247621870000000, 0.806934100000000, 0.266966520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.193065900000000, 0.440687750000000, 0.266966520000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.039744850000000, 0.832668620000000, 0.089586300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.167331380000000, 0.207076230000000, 0.089586300000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.792923770000000, 0.960255150000000, 0.089586300000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.626921820000000, 0.500664720000000, 0.243747030000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.499335280000000, 0.126257110000000, 0.243747030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.873742890000000, 0.373078180000000, 0.243747030000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.541677800000000, 0.862748240000000, 0.474285060000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.137251760000000, 0.678929560000000, 0.474285060000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.321070440000000, 0.458322200000000, 0.474285060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.458322200000000, 0.137251760000000, 0.525714940000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.862748240000000, 0.321070440000000, 0.525714940000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.678929560000000, 0.541677800000000, 0.525714940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.474401660000000, 0.894698470000000, 0.368417550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.105301530000000, 0.579703190000000, 0.368417550000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.420296810000000, 0.525598340000000, 0.368417550000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.525598340000000, 0.105301530000000, 0.631582450000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.894698470000000, 0.420296810000000, 0.631582450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.579703190000000, 0.474401660000000, 0.631582450000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.774021090000000, 0.914288530000000, 0.399700150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.085711470000000, 0.859732560000000, 0.399700150000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.140267440000000, 0.225978910000000, 0.399700150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.225978910000000, 0.085711470000000, 0.600299850000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.914288530000000, 0.140267440000000, 0.600299850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.859732560000000, 0.774021090000000, 0.600299850000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.706411510000000, 0.166001950000000, 0.422919630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.833998050000000, 0.540409560000000, 0.422919630000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.459590440000000, 0.293588490000000, 0.422919630000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.293588490000000, 0.833998050000000, 0.577080370000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.166001950000000, 0.459590440000000, 0.577080370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.540409560000000, 0.706411510000000, 0.577080370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.208344470000000, 0.196081570000000, 0.807618390000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.803918430000000, 0.012262890000000, 0.807618390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.987737110000000, 0.791655530000000, 0.807618390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.124988860000000, 0.470585100000000, 0.859048280000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.529414900000000, 0.654403780000000, 0.859048280000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.345596220000000, 0.875011140000000, 0.859048280000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.141068320000000, 0.228031800000000, 0.701750880000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.771968200000000, 0.913036520000000, 0.701750880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.086963480000000, 0.858931680000000, 0.701750880000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.192265010000000, 0.438634870000000, 0.964915790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.561365130000000, 0.753630140000000, 0.964915790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.246369860000000, 0.807734990000000, 0.964915790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.440687750000000, 0.247621870000000, 0.733033480000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.752378130000000, 0.193065900000000, 0.733033480000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.806934100000000, 0.559312250000000, 0.733033480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.892645580000000, 0.419044800000000, 0.933633180000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.580955200000000, 0.473600770000000, 0.933633180000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.526399230000000, 0.107354420000000, 0.933633180000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.373078180000000, 0.499335280000000, 0.756252970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.500664720000000, 0.873742890000000, 0.756252970000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.126257110000000, 0.626921820000000, 0.756252970000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.960255150000000, 0.167331380000000, 0.910413700000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.832668620000000, 0.792923770000000, 0.910413700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.207076230000000, 0.039744850000000, 0.910413700000000 ] mass: 15.999400 reduced_to: 54supercell: lattice: - [ 8.095891590000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.047945800000000, 7.011247780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.054760710000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.144192920000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.189140410000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.015314380000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318018960000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477526260000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.522473740000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.348647710000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651352290000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.810859590000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855807080000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681981040000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.984685620000000 ] mass: 69.723000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.956575860000000, 0.624972610000000, 0.082725200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.375027390000000, 0.331603250000000, 0.082725200000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.668396750000000, 0.043424140000000, 0.082725200000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.710090810000000, 0.708360720000000, 0.250608130000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.291639280000000, 0.001730090000000, 0.250608130000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.998269910000000, 0.289909190000000, 0.250608130000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.623242530000000, 0.958305950000000, 0.416058540000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 20 coordinates: [ 0.041694050000000, 0.664936580000000, 0.416058540000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 21 coordinates: [ 0.335063420000000, 0.376757470000000, 0.416058540000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 22 coordinates: [ 0.376757470000000, 0.041694050000000, 0.583941460000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 23 coordinates: [ 0.958305950000000, 0.335063420000000, 0.583941460000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.664936580000000, 0.623242530000000, 0.583941460000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 25 coordinates: [ 0.289909190000000, 0.291639280000000, 0.749391870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 26 coordinates: [ 0.708360720000000, 0.998269910000000, 0.749391870000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 27 coordinates: [ 0.001730090000000, 0.710090810000000, 0.749391870000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 28 coordinates: [ 0.043424140000000, 0.375027390000000, 0.917274800000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 29 coordinates: [ 0.624972610000000, 0.668396750000000, 0.917274800000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 30 coordinates: [ 0.331603250000000, 0.956575860000000, 0.917274800000000 ] mass: 32.065000 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.875011140000000, 0.529414900000000, 0.140951720000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.470585100000000, 0.345596220000000, 0.140951720000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.654403780000000, 0.124988860000000, 0.140951720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.791655530000000, 0.803918430000000, 0.192381610000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.196081570000000, 0.987737110000000, 0.192381610000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.012262890000000, 0.208344470000000, 0.192381610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.807734990000000, 0.561365130000000, 0.035084210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.438634870000000, 0.246369860000000, 0.035084210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.753630140000000, 0.192265010000000, 0.035084210000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.858931680000000, 0.771968200000000, 0.298249120000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.228031800000000, 0.086963480000000, 0.298249120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.913036520000000, 0.141068320000000, 0.298249120000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.107354420000000, 0.580955200000000, 0.066366820000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.419044800000000, 0.526399230000000, 0.066366820000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.473600770000000, 0.892645580000000, 0.066366820000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.559312250000000, 0.752378130000000, 0.266966520000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.247621870000000, 0.806934100000000, 0.266966520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.193065900000000, 0.440687750000000, 0.266966520000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.039744850000000, 0.832668620000000, 0.089586300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.167331380000000, 0.207076230000000, 0.089586300000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.792923770000000, 0.960255150000000, 0.089586300000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.626921820000000, 0.500664720000000, 0.243747030000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.499335280000000, 0.126257110000000, 0.243747030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.873742890000000, 0.373078180000000, 0.243747030000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.541677800000000, 0.862748240000000, 0.474285060000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.137251760000000, 0.678929560000000, 0.474285060000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.321070440000000, 0.458322200000000, 0.474285060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.458322200000000, 0.137251760000000, 0.525714940000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.862748240000000, 0.321070440000000, 0.525714940000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.678929560000000, 0.541677800000000, 0.525714940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.474401660000000, 0.894698470000000, 0.368417550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.105301530000000, 0.579703190000000, 0.368417550000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.420296810000000, 0.525598340000000, 0.368417550000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.525598340000000, 0.105301530000000, 0.631582450000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.894698470000000, 0.420296810000000, 0.631582450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.579703190000000, 0.474401660000000, 0.631582450000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.774021090000000, 0.914288530000000, 0.399700150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.085711470000000, 0.859732560000000, 0.399700150000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.140267440000000, 0.225978910000000, 0.399700150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.225978910000000, 0.085711470000000, 0.600299850000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.914288530000000, 0.140267440000000, 0.600299850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.859732560000000, 0.774021090000000, 0.600299850000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.706411510000000, 0.166001950000000, 0.422919630000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.833998050000000, 0.540409560000000, 0.422919630000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.459590440000000, 0.293588490000000, 0.422919630000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.293588490000000, 0.833998050000000, 0.577080370000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.166001950000000, 0.459590440000000, 0.577080370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.540409560000000, 0.706411510000000, 0.577080370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.208344470000000, 0.196081570000000, 0.807618390000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.803918430000000, 0.012262890000000, 0.807618390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.987737110000000, 0.791655530000000, 0.807618390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.124988860000000, 0.470585100000000, 0.859048280000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.529414900000000, 0.654403780000000, 0.859048280000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.345596220000000, 0.875011140000000, 0.859048280000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.141068320000000, 0.228031800000000, 0.701750880000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.771968200000000, 0.913036520000000, 0.701750880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.086963480000000, 0.858931680000000, 0.701750880000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.192265010000000, 0.438634870000000, 0.964915790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.561365130000000, 0.753630140000000, 0.964915790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.246369860000000, 0.807734990000000, 0.964915790000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.440687750000000, 0.247621870000000, 0.733033480000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.752378130000000, 0.193065900000000, 0.733033480000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.806934100000000, 0.559312250000000, 0.733033480000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.892645580000000, 0.419044800000000, 0.933633180000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.580955200000000, 0.473600770000000, 0.933633180000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.526399230000000, 0.107354420000000, 0.933633180000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.373078180000000, 0.499335280000000, 0.756252970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.500664720000000, 0.873742890000000, 0.756252970000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.126257110000000, 0.626921820000000, 0.756252970000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.960255150000000, 0.167331380000000, 0.910413700000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.832668620000000, 0.792923770000000, 0.910413700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.207076230000000, 0.039744850000000, 0.910413700000000 ] mass: 15.999400 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1514866900000000, 0.0006477400000000, 0.0007220700000000 ] - [ 0.0087293300000000, 0.0000452300000000, -0.0007185400000000 ] - [ 0.0035436000000000, 0.0070772600000000, -0.0002564800000000 ] - [ 0.0063596100000000, -0.0056125600000000, 0.0002623000000000 ] - [ 0.0000753100000000, -0.0000341400000000, 0.0007415100000000 ] - [ 0.0001481700000000, -0.0000011100000000, -0.0007421400000000 ] - [ -0.0079310500000000, -0.0021002700000000, -0.0002545200000000 ] - [ -0.0000136100000000, -0.0000040500000000, 0.0002588700000000 ] - [ 0.0000760200000000, 0.0000364900000000, 0.0007440900000000 ] - [ -0.0002721200000000, -0.0000003900000000, -0.0007464300000000 ] - [ 0.0000056800000000, -0.0000008100000000, -0.0002555400000000 ] - [ 0.0055587700000000, -0.0054757300000000, 0.0002519900000000 ] - [ 0.0019141100000000, -0.0340021200000000, -0.0039738900000000 ] - [ 0.0191468800000000, 0.0230607600000000, -0.0109256000000000 ] - [ 0.0589072100000000, -0.0202965100000000, 0.0131903000000000 ] - [ 0.0047249300000000, 0.0134963800000000, -0.0244176700000000 ] - [ 0.0287322900000000, 0.0029847200000000, 0.0473331100000000 ] - [ 0.0085757000000000, -0.0126903300000000, -0.0214193500000000 ] - [ 0.0020999900000000, -0.0002913000000000, -0.0005886100000000 ] - [ -0.0003179500000000, -0.0004595200000000, -0.0000078200000000 ] - [ -0.0002562500000000, 0.0019524400000000, -0.0008688100000000 ] - [ -0.0000873700000000, 0.0003386600000000, 0.0005110000000000 ] - [ -0.0002397400000000, -0.0002579600000000, 0.0004810900000000 ] - [ 0.0003106400000000, -0.0000742600000000, 0.0004673300000000 ] - [ 0.0001099400000000, -0.0003004400000000, -0.0005248300000000 ] - [ 0.0002663600000000, 0.0002535400000000, -0.0004262700000000 ] - [ -0.0003387200000000, 0.0000672900000000, -0.0005093900000000 ] - [ -0.0016098400000000, -0.0008590800000000, -0.0000240500000000 ] - [ -0.0019745100000000, 0.0020574400000000, 0.0015212000000000 ] - [ 0.0017244300000000, 0.0006671700000000, -0.0000668800000000 ] - [ 0.0022743400000000, 0.0095829000000000, -0.0061486000000000 ] - [ -0.0048414500000000, -0.0034453200000000, -0.0003884200000000 ] - [ -0.0136513500000000, 0.0091500800000000, 0.0074228100000000 ] - [ 0.0128821500000000, 0.0152991800000000, -0.0059462800000000 ] - [ 0.0343065700000000, -0.0041342900000000, 0.0090555200000000 ] - [ 0.0071780900000000, -0.0115412200000000, -0.0026026800000000 ] - [ 0.0038309300000000, 0.0106764700000000, 0.0071067800000000 ] - [ -0.0048144800000000, -0.0005427800000000, 0.0036844300000000 ] - [ -0.0090917700000000, 0.0125600500000000, -0.0100427300000000 ] - [ 0.0043783000000000, 0.0008885900000000, 0.0081580100000000 ] - [ 0.0044167800000000, -0.0031861800000000, -0.0153411900000000 ] - [ -0.0002654700000000, -0.0011409000000000, 0.0064026700000000 ] - [ -0.0055948700000000, 0.0047835500000000, 0.0015246000000000 ] - [ -0.0010112200000000, -0.0083908000000000, 0.0016784800000000 ] - [ -0.0146094900000000, -0.0065105200000000, -0.0048625800000000 ] - [ -0.0059649800000000, -0.0016818400000000, 0.0054117500000000 ] - [ -0.0103793300000000, 0.0111712500000000, -0.0111959800000000 ] - [ 0.0027700500000000, 0.0093138800000000, 0.0074749800000000 ] - [ 0.0172565600000000, -0.0075657200000000, -0.0192472700000000 ] - [ -0.0004152900000000, 0.0018277500000000, -0.0038481000000000 ] - [ 0.0142743500000000, 0.0118792700000000, 0.0208060300000000 ] - [ -0.0004742000000000, -0.0100936200000000, 0.0030343900000000 ] - [ -0.0134578100000000, -0.0083518400000000, -0.0035347200000000 ] - [ -0.0045494900000000, 0.0025033300000000, 0.0015981800000000 ] - [ -0.0001116700000000, -0.0003924500000000, 0.0002580300000000 ] - [ -0.0000215500000000, 0.0004150900000000, 0.0000570000000000 ] - [ -0.0004368900000000, -0.0002437800000000, 0.0004371400000000 ] - [ -0.0002323600000000, 0.0002830000000000, -0.0002610300000000 ] - [ -0.0001335800000000, -0.0003223600000000, -0.0002577700000000 ] - [ 0.0003714000000000, 0.0000299500000000, -0.0002714100000000 ] - [ -0.0015086200000000, 0.0001471600000000, -0.0005357400000000 ] - [ -0.0000153900000000, 0.0005097200000000, -0.0003845900000000 ] - [ 0.0006668300000000, -0.0009889900000000, 0.0016651600000000 ] - [ 0.0001704700000000, -0.0003380700000000, -0.0002623100000000 ] - [ 0.0002001400000000, 0.0003201800000000, -0.0002481400000000 ] - [ -0.0003740500000000, 0.0000041500000000, -0.0002393900000000 ] - [ -0.0010708100000000, 0.0001541600000000, 0.0002975400000000 ] - [ 0.0000267400000000, 0.0010712400000000, -0.0010617300000000 ] - [ 0.0004869600000000, -0.0010455400000000, -0.0009008200000000 ] - [ -0.0001740800000000, -0.0001839600000000, 0.0005547800000000 ] - [ 0.0002472700000000, -0.0000563300000000, 0.0005606200000000 ] - [ -0.0000610400000000, 0.0002415600000000, 0.0005548900000000 ] - [ -0.0000312700000000, -0.0001927800000000, -0.0003431800000000 ] - [ 0.0003671300000000, 0.0006609100000000, -0.0003602200000000 ] - [ -0.0000897300000000, -0.0005817300000000, -0.0003963900000000 ] - [ -0.0003221000000000, 0.0002108800000000, 0.0003725300000000 ] - [ -0.0000386200000000, -0.0003646600000000, 0.0003793000000000 ] - [ 0.0003604900000000, 0.0001553900000000, 0.0003862600000000 ] - [ 0.0002364000000000, -0.0002972300000000, 0.0002814100000000 ] - [ 0.0001246400000000, 0.0003369500000000, 0.0002094100000000 ] - [ -0.0003497000000000, -0.0000427700000000, 0.0002660500000000 ] - [ -0.0000419400000000, 0.0003881200000000, -0.0000737200000000 ] - [ 0.0001297300000000, -0.0006395700000000, -0.0005502100000000 ] - [ 0.0002270900000000, -0.0001286800000000, -0.0001475200000000 ] - [ -0.0001744900000000, 0.0003244800000000, 0.0002648000000000 ] - [ -0.0001920700000000, -0.0003198200000000, 0.0002377500000000 ] - [ 0.0003765200000000, -0.0000074100000000, 0.0002545600000000 ] - [ 0.0007681000000000, 0.0001532500000000, 0.0009861600000000 ] - [ 0.0007417600000000, -0.0010212200000000, -0.0015246200000000 ] - [ -0.0013962900000000, -0.0003811600000000, -0.0002104700000000 ] - [ 0.0001668900000000, 0.0001782200000000, -0.0005509600000000 ] - [ -0.0002481300000000, 0.0000654800000000, -0.0005661400000000 ] - [ 0.0000774200000000, -0.0002264700000000, -0.0005455500000000 ] - [ 0.0002913600000000, 0.0005625700000000, 0.0002858300000000 ] - [ 0.0011399900000000, -0.0014969000000000, 0.0014502000000000 ] - [ -0.0012606000000000, -0.0004567600000000, -0.0000455800000000 ] - [ 0.0002969300000000, -0.0002366300000000, -0.0003758800000000 ] - [ 0.0000160600000000, 0.0003609300000000, -0.0003687400000000 ] - [ -0.0003384900000000, -0.0001630500000000, -0.0003649700000000 ] - [ -0.0000637200000000, 0.0007047900000000, 0.0002902800000000 ] - [ 0.0002837700000000, -0.0006318500000000, 0.0002384300000000 ] - [ -0.0000149100000000, 0.0002062000000000, 0.0006007700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1511115800000000, 0.0006515400000000, 0.0007890500000000 ] - [ -0.0087272900000000, 0.0000469400000000, -0.0007254900000000 ] - [ -0.0035493700000000, -0.0071125100000000, -0.0002617500000000 ] - [ -0.0063371300000000, 0.0055866400000000, 0.0002663700000000 ] - [ -0.0000788800000000, 0.0000375100000000, 0.0007419300000000 ] - [ -0.0001478100000000, -0.0000009300000000, -0.0007465800000000 ] - [ 0.0078942900000000, 0.0020937100000000, -0.0002588800000000 ] - [ 0.0000132100000000, 0.0000016900000000, 0.0002601700000000 ] - [ -0.0000781800000000, -0.0000369800000000, 0.0007469200000000 ] - [ 0.0002760600000000, -0.0000008300000000, -0.0007447600000000 ] - [ -0.0000071000000000, 0.0000036600000000, -0.0002590000000000 ] - [ -0.0055814100000000, 0.0054968100000000, 0.0002589400000000 ] - [ -0.0017082300000000, 0.0334442400000000, 0.0029615200000000 ] - [ -0.0188930600000000, -0.0225489300000000, 0.0098555600000000 ] - [ -0.0598327200000000, 0.0203894700000000, -0.0145244300000000 ] - [ -0.0049255200000000, -0.0128461100000000, 0.0253216500000000 ] - [ -0.0289719900000000, -0.0034962800000000, -0.0461771600000000 ] - [ -0.0078956100000000, 0.0125472300000000, 0.0223195400000000 ] - [ -0.0018922300000000, -0.0003660700000000, -0.0003789200000000 ] - [ 0.0007809200000000, 0.0009538600000000, -0.0009600900000000 ] - [ -0.0004141600000000, -0.0017946500000000, -0.0001002000000000 ] - [ -0.0001091100000000, 0.0003142400000000, 0.0004616300000000 ] - [ -0.0002226400000000, -0.0002352400000000, 0.0004907100000000 ] - [ 0.0003515300000000, -0.0000759500000000, 0.0005023500000000 ] - [ 0.0000935400000000, -0.0003521600000000, -0.0004422300000000 ] - [ 0.0001930800000000, 0.0002528300000000, -0.0005403000000000 ] - [ -0.0003296900000000, 0.0000725200000000, -0.0004578900000000 ] - [ 0.0014275600000000, 0.0015118100000000, 0.0009837300000000 ] - [ 0.0015144400000000, -0.0025566500000000, -0.0005669600000000 ] - [ -0.0010707600000000, -0.0008181100000000, 0.0010207900000000 ] - [ -0.0018277100000000, -0.0101801800000000, 0.0067006900000000 ] - [ 0.0051645100000000, 0.0041032000000000, 0.0009918100000000 ] - [ 0.0129751700000000, -0.0092853300000000, -0.0068397500000000 ] - [ -0.0133806800000000, -0.0152226900000000, 0.0058551300000000 ] - [ -0.0323583400000000, 0.0033229700000000, -0.0077151000000000 ] - [ -0.0063694800000000, 0.0119074000000000, 0.0022896100000000 ] - [ -0.0041993100000000, -0.0100449000000000, -0.0066141600000000 ] - [ 0.0044967000000000, -0.0000866200000000, -0.0032096300000000 ] - [ 0.0098497500000000, -0.0125854000000000, 0.0105777600000000 ] - [ -0.0040120800000000, -0.0015383900000000, -0.0086475800000000 ] - [ -0.0040076800000000, 0.0037970800000000, 0.0147526400000000 ] - [ -0.0004776000000000, 0.0011447700000000, -0.0068652000000000 ] - [ 0.0059809000000000, -0.0044607300000000, -0.0026132700000000 ] - [ 0.0005550300000000, 0.0085713400000000, -0.0027682200000000 ] - [ 0.0146983300000000, 0.0060479400000000, 0.0038166700000000 ] - [ 0.0055757000000000, 0.0013153300000000, -0.0042957300000000 ] - [ 0.0108337200000000, -0.0112597200000000, 0.0122519800000000 ] - [ -0.0029116900000000, -0.0088143400000000, -0.0063721200000000 ] - [ -0.0164445200000000, 0.0064236100000000, 0.0178910600000000 ] - [ 0.0004376100000000, -0.0010367200000000, 0.0031193800000000 ] - [ -0.0168433400000000, -0.0124899400000000, -0.0232484500000000 ] - [ -0.0001372000000000, 0.0104863300000000, -0.0023033000000000 ] - [ 0.0133909300000000, 0.0076085400000000, 0.0042506500000000 ] - [ 0.0051964700000000, -0.0021761700000000, -0.0008608800000000 ] - [ 0.0005835700000000, -0.0001491800000000, 0.0002404400000000 ] - [ 0.0002553000000000, 0.0002701300000000, 0.0004551200000000 ] - [ -0.0002714800000000, 0.0001022600000000, 0.0000668700000000 ] - [ -0.0002112100000000, 0.0002982200000000, -0.0002767800000000 ] - [ -0.0001474000000000, -0.0003558500000000, -0.0002884400000000 ] - [ 0.0003551300000000, 0.0000661300000000, -0.0002699000000000 ] - [ 0.0011529600000000, 0.0005096300000000, 0.0010436400000000 ] - [ -0.0003797100000000, -0.0011365100000000, 0.0008924300000000 ] - [ 0.0000757900000000, 0.0009665700000000, -0.0011588500000000 ] - [ 0.0001745500000000, -0.0003275000000000, -0.0002536600000000 ] - [ 0.0002043400000000, 0.0003109300000000, -0.0002635800000000 ] - [ -0.0003754400000000, 0.0000205600000000, -0.0002644800000000 ] - [ 0.0014108700000000, 0.0002174700000000, -0.0013829400000000 ] - [ -0.0005203300000000, -0.0009524300000000, -0.0000326700000000 ] - [ -0.0003382100000000, 0.0005604300000000, -0.0001864100000000 ] - [ -0.0001684900000000, -0.0001885200000000, 0.0005330400000000 ] - [ 0.0002471700000000, -0.0000579200000000, 0.0005306500000000 ] - [ -0.0000858100000000, 0.0002418000000000, 0.0005287900000000 ] - [ 0.0006430600000000, -0.0002365700000000, -0.0003602200000000 ] - [ -0.0002962700000000, 0.0000870200000000, -0.0003492300000000 ] - [ -0.0005900000000000, 0.0002662800000000, -0.0003103100000000 ] - [ -0.0003186700000000, 0.0002511700000000, 0.0003671800000000 ] - [ -0.0000464700000000, -0.0004213100000000, 0.0003663500000000 ] - [ 0.0003699000000000, 0.0001615500000000, 0.0003549100000000 ] - [ 0.0002245400000000, -0.0002643300000000, 0.0002344700000000 ] - [ 0.0001248100000000, 0.0003481500000000, 0.0003042700000000 ] - [ -0.0003690900000000, -0.0000780500000000, 0.0002514400000000 ] - [ -0.0004046600000000, 0.0001857000000000, -0.0004571600000000 ] - [ -0.0003993300000000, -0.0000375600000000, 0.0000221200000000 ] - [ 0.0004960500000000, 0.0002311000000000, -0.0003828300000000 ] - [ -0.0001754600000000, 0.0003264600000000, 0.0002472200000000 ] - [ -0.0001979600000000, -0.0003049300000000, 0.0002699900000000 ] - [ 0.0003620500000000, -0.0000076600000000, 0.0002470400000000 ] - [ -0.0004175400000000, -0.0008217600000000, -0.0015041400000000 ] - [ -0.0003382200000000, 0.0016598200000000, 0.0010160900000000 ] - [ 0.0006449500000000, 0.0004064800000000, -0.0002932800000000 ] - [ 0.0001650000000000, 0.0001891400000000, -0.0005295900000000 ] - [ -0.0002319900000000, 0.0000342500000000, -0.0005137500000000 ] - [ 0.0000768000000000, -0.0002390000000000, -0.0005295400000000 ] - [ -0.0006566500000000, -0.0009378800000000, 0.0008196700000000 ] - [ -0.0006387000000000, 0.0013699800000000, -0.0003456500000000 ] - [ 0.0011243700000000, 0.0009560600000000, 0.0011484400000000 ] - [ 0.0003202400000000, -0.0002011000000000, -0.0003385000000000 ] - [ 0.0000597300000000, 0.0003973100000000, -0.0003510500000000 ] - [ -0.0003629600000000, -0.0001471000000000, -0.0003533800000000 ] - [ -0.0005666500000000, -0.0002454100000000, 0.0004412000000000 ] - [ -0.0003650100000000, -0.0001405000000000, 0.0004995600000000 ] - [ 0.0007340000000000, 0.0001057900000000, 0.0001351500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1671149500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0330521000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035112200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060923900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082371900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067791300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076216900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082390000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071414100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070715200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059700600000000 ] - [ -0.0012086300000000, 0.0358804500000000, -0.0155032800000000 ] - [ -0.0304690700000000, -0.0189869300000000, -0.0155032800000000 ] - [ 0.0316777000000000, -0.0168935200000000, -0.0155032800000000 ] - [ -0.0097672600000000, -0.0231935600000000, 0.0246779700000000 ] - [ 0.0249698400000000, 0.0031380800000000, 0.0246779700000000 ] - [ -0.0152025800000000, 0.0200554700000000, 0.0246779700000000 ] - [ -0.0011468900000000, 0.0010468300000000, 0.0067656400000000 ] - [ -0.0003331400000000, -0.0015166500000000, 0.0067656400000000 ] - [ 0.0014800300000000, 0.0004698200000000, 0.0067656400000000 ] - [ -0.0007944600000000, 0.0016918400000000, 0.0078676500000000 ] - [ -0.0010679500000000, -0.0015339400000000, 0.0078676500000000 ] - [ 0.0018624000000000, -0.0001579000000000, 0.0078676500000000 ] - [ -0.0005901200000000, 0.0010173900000000, 0.0069318800000000 ] - [ -0.0005860300000000, -0.0010197500000000, 0.0069318800000000 ] - [ 0.0011761500000000, 0.0000023600000000, 0.0069318800000000 ] - [ -0.0004280700000000, 0.0008574700000000, 0.0076474300000000 ] - [ -0.0005285500000000, -0.0007994500000000, 0.0076474300000000 ] - [ 0.0009566200000000, -0.0000580200000000, 0.0076474300000000 ] - [ -0.0036572500000000, -0.0123025800000000, 0.0190530800000000 ] - [ 0.0124829800000000, 0.0029840200000000, 0.0190530800000000 ] - [ -0.0088257200000000, 0.0093185700000000, 0.0190530800000000 ] - [ -0.0112139600000000, -0.0146191900000000, 0.0128850900000000 ] - [ 0.0182675700000000, -0.0024019800000000, 0.0128850900000000 ] - [ -0.0070536100000000, 0.0170211700000000, 0.0128850900000000 ] - [ -0.0009447400000000, -0.0059720900000000, -0.0003058300000000 ] - [ 0.0056443500000000, 0.0021678800000000, -0.0003058300000000 ] - [ -0.0046996100000000, 0.0038042100000000, -0.0003058300000000 ] - [ 0.0006747200000000, 0.0018726500000000, -0.0050388200000000 ] - [ -0.0019591200000000, -0.0003520000000000, -0.0050388200000000 ] - [ 0.0012844000000000, -0.0015206400000000, -0.0050388200000000 ] - [ 0.0043429000000000, -0.0069983100000000, -0.0003775700000000 ] - [ 0.0038892700000000, 0.0072602200000000, -0.0003775700000000 ] - [ -0.0082321600000000, -0.0002619000000000, -0.0003775700000000 ] - [ 0.0052987400000000, 0.0017375200000000, -0.0038899000000000 ] - [ -0.0041541100000000, 0.0037200900000000, -0.0038899000000000 ] - [ -0.0011446400000000, -0.0054576100000000, -0.0038899000000000 ] - [ -0.0185135700000000, 0.0109107700000000, 0.0295141200000000 ] - [ -0.0001922200000000, -0.0214886100000000, 0.0295141200000000 ] - [ 0.0187057900000000, 0.0105778400000000, 0.0295141200000000 ] - [ -0.0018110100000000, 0.0127516800000000, 0.0016697100000000 ] - [ -0.0101377800000000, -0.0079442300000000, 0.0016697100000000 ] - [ 0.0119487900000000, -0.0048074600000000, 0.0016697100000000 ] - [ 0.0011438800000000, 0.0009913900000000, -0.0038488800000000 ] - [ -0.0014305100000000, 0.0004949300000000, -0.0038488800000000 ] - [ 0.0002866300000000, -0.0014863300000000, -0.0038488800000000 ] - [ 0.0005885400000000, 0.0015405100000000, -0.0044237900000000 ] - [ -0.0016283900000000, -0.0002605700000000, -0.0044237900000000 ] - [ 0.0010398500000000, -0.0012799400000000, -0.0044237900000000 ] - [ -0.0012378800000000, -0.0009560500000000, -0.0031667500000000 ] - [ 0.0014469100000000, -0.0005940100000000, -0.0031667500000000 ] - [ -0.0002090200000000, 0.0015500600000000, -0.0031667500000000 ] - [ -0.0010499700000000, -0.0015432000000000, -0.0038117900000000 ] - [ 0.0018614400000000, -0.0001377000000000, -0.0038117900000000 ] - [ -0.0008114600000000, 0.0016809000000000, -0.0038117900000000 ] - [ 0.0022863300000000, 0.0000343500000000, -0.0030732400000000 ] - [ -0.0011729100000000, 0.0019628500000000, -0.0030732400000000 ] - [ -0.0011134200000000, -0.0019972000000000, -0.0030732400000000 ] - [ 0.0016462600000000, -0.0003817700000000, -0.0018454700000000 ] - [ -0.0004925100000000, 0.0016165800000000, -0.0018454700000000 ] - [ -0.0011537500000000, -0.0012348200000000, -0.0018454700000000 ] - [ 0.0009712400000000, -0.0018075900000000, -0.0026032600000000 ] - [ 0.0010798000000000, 0.0017449200000000, -0.0026032600000000 ] - [ -0.0020510400000000, 0.0000626700000000, -0.0026032600000000 ] - [ 0.0002398300000000, -0.0012665800000000, -0.0019211800000000 ] - [ 0.0009769800000000, 0.0008409800000000, -0.0019211800000000 ] - [ -0.0012168000000000, 0.0004255900000000, -0.0019211800000000 ] - [ 0.0010795600000000, 0.0010124500000000, -0.0039120700000000 ] - [ -0.0014165900000000, 0.0004287000000000, -0.0039120700000000 ] - [ 0.0003370300000000, -0.0014411600000000, -0.0039120700000000 ] - [ 0.0005620800000000, 0.0016338100000000, -0.0043716000000000 ] - [ -0.0016959600000000, -0.0003301300000000, -0.0043716000000000 ] - [ 0.0011338800000000, -0.0013036800000000, -0.0043716000000000 ] - [ -0.0013901900000000, -0.0008933400000000, -0.0033123300000000 ] - [ 0.0014687500000000, -0.0007572700000000, -0.0033123300000000 ] - [ -0.0000785600000000, 0.0016506100000000, -0.0033123300000000 ] - [ -0.0008736600000000, -0.0008468900000000, -0.0032488800000000 ] - [ 0.0011702600000000, -0.0003331700000000, -0.0032488800000000 ] - [ -0.0002966000000000, 0.0011800500000000, -0.0032488800000000 ] - [ 0.0019613700000000, 0.0000184100000000, -0.0028967100000000 ] - [ -0.0009966300000000, 0.0016893900000000, -0.0028967100000000 ] - [ -0.0009647400000000, -0.0017078000000000, -0.0028967100000000 ] - [ 0.0014423600000000, -0.0003045300000000, -0.0015728800000000 ] - [ -0.0004574500000000, 0.0014013900000000, -0.0015728800000000 ] - [ -0.0009849100000000, -0.0010968600000000, -0.0015728800000000 ] - [ 0.0008849500000000, -0.0017248200000000, -0.0026117300000000 ] - [ 0.0010512600000000, 0.0016288000000000, -0.0026117300000000 ] - [ -0.0019362100000000, 0.0000960100000000, -0.0026117300000000 ] - [ 0.0001132300000000, -0.0007462900000000, -0.0019793000000000 ] - [ 0.0005896900000000, 0.0004712100000000, -0.0019793000000000 ] - [ -0.0007029300000000, 0.0002750800000000, -0.0019793000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1689976700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0315555200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040074800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055803900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067446200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0082789000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100865200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070891800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067267900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086398600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076119700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054223300000000 ] - [ 0.0014736400000000, -0.0365143400000000, 0.0145342400000000 ] - [ 0.0308855200000000, 0.0195333800000000, 0.0145342400000000 ] - [ -0.0323591700000000, 0.0169809600000000, 0.0145342400000000 ] - [ 0.0094422000000000, 0.0236921000000000, -0.0237282300000000 ] - [ -0.0252390700000000, -0.0036688700000000, -0.0237282300000000 ] - [ 0.0157968600000000, -0.0200232400000000, -0.0237282300000000 ] - [ 0.0013651800000000, -0.0017014400000000, -0.0077205700000000 ] - [ 0.0007909000000000, 0.0020330000000000, -0.0077205700000000 ] - [ -0.0021560800000000, -0.0003315600000000, -0.0077205700000000 ] - [ 0.0005837500000000, -0.0010352000000000, -0.0069120600000000 ] - [ 0.0006046300000000, 0.0010231400000000, -0.0069120600000000 ] - [ -0.0011883800000000, 0.0000120600000000, -0.0069120600000000 ] - [ 0.0008178600000000, -0.0016775900000000, -0.0078780000000000 ] - [ 0.0010439000000000, 0.0015470900000000, -0.0078780000000000 ] - [ -0.0018617700000000, 0.0001305000000000, -0.0078780000000000 ] - [ 0.0002044000000000, -0.0002023600000000, -0.0066884500000000 ] - [ 0.0000730500000000, 0.0002782000000000, -0.0066884500000000 ] - [ -0.0002774500000000, -0.0000758300000000, -0.0066884500000000 ] - [ 0.0041129000000000, 0.0117518700000000, -0.0185156200000000 ] - [ -0.0122338700000000, -0.0023140600000000, -0.0185156200000000 ] - [ 0.0081209700000000, -0.0094378100000000, -0.0185156200000000 ] - [ 0.0102529800000000, 0.0144028700000000, -0.0130256800000000 ] - [ -0.0175997500000000, 0.0016779100000000, -0.0130256800000000 ] - [ 0.0073467600000000, -0.0160807800000000, -0.0130256800000000 ] - [ 0.0005716200000000, 0.0066085100000000, 0.0007970900000000 ] - [ -0.0060089500000000, -0.0028092200000000, 0.0007970900000000 ] - [ 0.0054373300000000, -0.0037992900000000, 0.0007970900000000 ] - [ -0.0002850200000000, -0.0024838900000000, 0.0045543800000000 ] - [ 0.0022936200000000, 0.0009951000000000, 0.0045543800000000 ] - [ -0.0020086000000000, 0.0014887800000000, 0.0045543800000000 ] - [ -0.0039573300000000, 0.0073580200000000, -0.0007392200000000 ] - [ -0.0043935700000000, -0.0071061600000000, -0.0007392200000000 ] - [ 0.0083509000000000, -0.0002518700000000, -0.0007392200000000 ] - [ -0.0056868700000000, -0.0021138000000000, 0.0050336300000000 ] - [ 0.0046740400000000, -0.0038680700000000, 0.0050336300000000 ] - [ 0.0010128300000000, 0.0059818700000000, 0.0050336300000000 ] - [ 0.0199543400000000, -0.0123951000000000, -0.0308276600000000 ] - [ 0.0007573000000000, 0.0234785100000000, -0.0308276600000000 ] - [ -0.0207116400000000, -0.0110834200000000, -0.0308276600000000 ] - [ 0.0011889100000000, -0.0123453600000000, -0.0009165800000000 ] - [ 0.0100969500000000, 0.0072023100000000, -0.0009165800000000 ] - [ -0.0112858500000000, 0.0051430600000000, -0.0009165800000000 ] - [ -0.0006941300000000, -0.0015798400000000, 0.0043772500000000 ] - [ 0.0017152500000000, 0.0001887900000000, 0.0043772500000000 ] - [ -0.0010211200000000, 0.0013910600000000, 0.0043772500000000 ] - [ -0.0010252500000000, -0.0009531100000000, 0.0038811000000000 ] - [ 0.0013380500000000, -0.0004113400000000, 0.0038811000000000 ] - [ -0.0003127900000000, 0.0013644500000000, 0.0038811000000000 ] - [ 0.0008742400000000, 0.0015617600000000, 0.0036479600000000 ] - [ -0.0017896400000000, -0.0000237700000000, 0.0036479600000000 ] - [ 0.0009154000000000, -0.0015379900000000, 0.0036479600000000 ] - [ 0.0014029600000000, 0.0009029600000000, 0.0033133200000000 ] - [ -0.0014834600000000, 0.0007635200000000, 0.0033133200000000 ] - [ 0.0000805000000000, -0.0016664800000000, 0.0033133200000000 ] - [ -0.0019491600000000, 0.0003348500000000, 0.0019721500000000 ] - [ 0.0006845900000000, -0.0018554400000000, 0.0019721500000000 ] - [ 0.0012645600000000, 0.0015205900000000, 0.0019721500000000 ] - [ -0.0020135000000000, 0.0000023400000000, 0.0029609200000000 ] - [ 0.0010047300000000, -0.0017449100000000, 0.0029609200000000 ] - [ 0.0010087800000000, 0.0017425700000000, 0.0029609200000000 ] - [ -0.0003565600000000, 0.0013952400000000, 0.0018978200000000 ] - [ -0.0010300300000000, -0.0010064100000000, 0.0018978200000000 ] - [ 0.0013865900000000, -0.0003888300000000, 0.0018978200000000 ] - [ -0.0008607300000000, 0.0016972500000000, 0.0026379500000000 ] - [ -0.0010395000000000, -0.0015940400000000, 0.0026379500000000 ] - [ 0.0019002300000000, -0.0001032200000000, 0.0026379500000000 ] - [ -0.0006199500000000, -0.0015847800000000, 0.0044311200000000 ] - [ 0.0016824300000000, 0.0002555000000000, 0.0044311200000000 ] - [ -0.0010624900000000, 0.0013292800000000, 0.0044311200000000 ] - [ -0.0010011000000000, -0.0010374400000000, 0.0038183500000000 ] - [ 0.0013990000000000, -0.0003482600000000, 0.0038183500000000 ] - [ -0.0003979000000000, 0.0013857000000000, 0.0038183500000000 ] - [ 0.0010237200000000, 0.0015014600000000, 0.0037992900000000 ] - [ -0.0018121600000000, 0.0001358300000000, 0.0037992900000000 ] - [ 0.0007884500000000, -0.0016373000000000, 0.0037992900000000 ] - [ 0.0012307200000000, 0.0002321900000000, 0.0027555800000000 ] - [ -0.0008164500000000, 0.0009497400000000, 0.0027555800000000 ] - [ -0.0004142700000000, -0.0011819300000000, 0.0027555800000000 ] - [ -0.0016363200000000, 0.0003531900000000, 0.0018182100000000 ] - [ 0.0005122900000000, -0.0015936900000000, 0.0018182100000000 ] - [ 0.0011240300000000, 0.0012405000000000, 0.0018182100000000 ] - [ -0.0017709700000000, -0.0000707200000000, 0.0026592600000000 ] - [ 0.0009467300000000, -0.0014983500000000, 0.0026592600000000 ] - [ 0.0008242400000000, 0.0015690700000000, 0.0026592600000000 ] - [ -0.0002678100000000, 0.0013087200000000, 0.0019122900000000 ] - [ -0.0009994800000000, -0.0008862900000000, 0.0019122900000000 ] - [ 0.0012672900000000, -0.0004224300000000, 0.0019122900000000 ] - [ -0.0007418400000000, 0.0011885200000000, 0.0026950800000000 ] - [ -0.0006583700000000, -0.0012367100000000, 0.0026950800000000 ] - [ 0.0014002100000000, 0.0000481900000000, 0.0026950800000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035324600000000, -0.0070811400000000, 0.0007675400000000 ] - [ 0.0063498600000000, 0.0055875700000000, -0.0007564200000000 ] - [ -0.1543858300000000, 0.0000219400000000, -0.0002026100000000 ] - [ -0.0001669400000000, -0.0000002000000000, 0.0002679600000000 ] - [ 0.0000043800000000, 0.0000046000000000, 0.0007514600000000 ] - [ -0.0000118900000000, 0.0000014100000000, -0.0007490300000000 ] - [ -0.0000073800000000, 0.0000006400000000, -0.0002665300000000 ] - [ 0.0001279400000000, 0.0000001300000000, 0.0002651400000000 ] - [ -0.0079250300000000, 0.0020879700000000, 0.0007477700000000 ] - [ 0.0055704500000000, 0.0054977700000000, -0.0007489600000000 ] - [ -0.0000078400000000, 0.0000019100000000, -0.0002651900000000 ] - [ 0.0110509400000000, -0.0000368600000000, 0.0002625600000000 ] - [ 0.0601523000000000, -0.0075314700000000, -0.0168611700000000 ] - [ 0.0119374400000000, -0.0398644800000000, 0.0107346700000000 ] - [ 0.0069546900000000, 0.0183870700000000, 0.0048717400000000 ] - [ 0.0006210000000000, 0.0005168300000000, 0.0005320100000000 ] - [ -0.0013911800000000, -0.0015401900000000, 0.0001515800000000 ] - [ -0.0011910400000000, 0.0010372900000000, 0.0007640100000000 ] - [ 0.0001186300000000, -0.0003090000000000, -0.0004573900000000 ] - [ 0.0002521500000000, 0.0002269300000000, -0.0005245900000000 ] - [ -0.0003453700000000, 0.0000512300000000, -0.0004622900000000 ] - [ -0.0001144000000000, 0.0003106000000000, 0.0005004700000000 ] - [ -0.0002370700000000, -0.0002252500000000, 0.0004953600000000 ] - [ 0.0003423400000000, -0.0000621300000000, 0.0004488600000000 ] - [ -0.0001054400000000, -0.0022875400000000, 0.0001846900000000 ] - [ -0.0007744800000000, 0.0004740200000000, -0.0014586600000000 ] - [ 0.0009501200000000, -0.0001223000000000, -0.0001625800000000 ] - [ 0.0040379600000000, 0.0123502600000000, 0.0132462700000000 ] - [ 0.0350527300000000, -0.0176478000000000, -0.0385655300000000 ] - [ -0.0056386500000000, -0.0297828100000000, 0.0266912500000000 ] - [ -0.0120219400000000, -0.0065525300000000, 0.0129033200000000 ] - [ -0.0091526300000000, 0.0053902900000000, -0.0096630700000000 ] - [ -0.0012915500000000, -0.0032189900000000, -0.0023994300000000 ] - [ -0.0012147500000000, 0.0001891400000000, 0.0002248800000000 ] - [ 0.0003775600000000, 0.0006872900000000, 0.0004017200000000 ] - [ 0.0011148400000000, -0.0007881900000000, -0.0014636900000000 ] - [ -0.0155039300000000, -0.0038971500000000, -0.0056282600000000 ] - [ -0.0076127600000000, 0.0074406600000000, 0.0037499400000000 ] - [ -0.0006088600000000, -0.0050625100000000, 0.0025852300000000 ] - [ 0.0000288400000000, -0.0004555500000000, -0.0004135600000000 ] - [ 0.0003157200000000, 0.0004531500000000, -0.0001129200000000 ] - [ -0.0001471000000000, -0.0002104400000000, -0.0002371500000000 ] - [ 0.0107294200000000, 0.0149670000000000, -0.0176845600000000 ] - [ 0.0220493900000000, -0.0039181600000000, 0.0176888800000000 ] - [ 0.0006259100000000, -0.0036229700000000, -0.0004806400000000 ] - [ -0.0004885300000000, -0.0002083200000000, 0.0005559600000000 ] - [ 0.0003686200000000, 0.0003704300000000, 0.0006396100000000 ] - [ 0.0001882000000000, 0.0000835700000000, 0.0004339300000000 ] - [ -0.0103094300000000, 0.0109914900000000, 0.0050814000000000 ] - [ 0.0055867800000000, 0.0135101400000000, -0.0043657400000000 ] - [ -0.0012353300000000, -0.0020191300000000, -0.0018042300000000 ] - [ -0.0010299200000000, -0.0000053900000000, 0.0004846000000000 ] - [ 0.0006085900000000, 0.0005372300000000, -0.0003325700000000 ] - [ 0.0013700700000000, -0.0006651800000000, 0.0009399100000000 ] - [ 0.0002288500000000, -0.0002905300000000, 0.0002677100000000 ] - [ 0.0001355700000000, 0.0003476300000000, 0.0002856700000000 ] - [ -0.0003606200000000, -0.0000540000000000, 0.0002673500000000 ] - [ -0.0002321500000000, 0.0002827100000000, -0.0002724100000000 ] - [ -0.0001173800000000, -0.0003473800000000, -0.0002707200000000 ] - [ 0.0003556100000000, 0.0000669200000000, -0.0002597200000000 ] - [ -0.0001721900000000, 0.0003128700000000, 0.0002307200000000 ] - [ -0.0001736200000000, -0.0002955700000000, 0.0002628100000000 ] - [ 0.0003577000000000, 0.0000107400000000, 0.0002217200000000 ] - [ 0.0001867400000000, -0.0003252500000000, -0.0002550100000000 ] - [ 0.0001938500000000, 0.0002983700000000, -0.0002586300000000 ] - [ -0.0003877400000000, 0.0000220800000000, -0.0002527700000000 ] - [ 0.0001512100000000, 0.0001875800000000, -0.0005311300000000 ] - [ -0.0002563800000000, 0.0000600300000000, -0.0005357800000000 ] - [ 0.0000906100000000, -0.0002200500000000, -0.0005255400000000 ] - [ -0.0001660900000000, -0.0001934200000000, 0.0005349900000000 ] - [ 0.0002623600000000, -0.0000789800000000, 0.0005565000000000 ] - [ -0.0000971900000000, 0.0002407100000000, 0.0005418000000000 ] - [ 0.0003238700000000, -0.0002366900000000, -0.0003613000000000 ] - [ 0.0000334200000000, 0.0003942700000000, -0.0003547900000000 ] - [ -0.0003670800000000, -0.0001612800000000, -0.0003656300000000 ] - [ -0.0003107500000000, 0.0002236700000000, 0.0003450800000000 ] - [ -0.0000343900000000, -0.0003877500000000, 0.0003507200000000 ] - [ 0.0003510400000000, 0.0001633500000000, 0.0003562200000000 ] - [ 0.0004482100000000, 0.0006862400000000, -0.0011133300000000 ] - [ 0.0005085300000000, -0.0002559900000000, 0.0011897800000000 ] - [ -0.0014078500000000, -0.0000398200000000, 0.0007039200000000 ] - [ 0.0006464000000000, 0.0004490500000000, -0.0032293000000000 ] - [ 0.0020756500000000, 0.0030368400000000, 0.0141025300000000 ] - [ 0.0047221600000000, 0.0006529200000000, -0.0117194300000000 ] - [ -0.0001461700000000, 0.0006358500000000, 0.0001477400000000 ] - [ -0.0000339100000000, -0.0002711100000000, 0.0003462300000000 ] - [ 0.0001914000000000, 0.0000856700000000, 0.0002255000000000 ] - [ 0.0036694600000000, 0.0002522700000000, -0.0017120100000000 ] - [ 0.0264745800000000, 0.0207459200000000, -0.0106933400000000 ] - [ 0.0307479700000000, -0.0083000800000000, 0.0104160700000000 ] - [ 0.0002173500000000, 0.0004733700000000, -0.0006749100000000 ] - [ 0.0000123100000000, -0.0002735700000000, -0.0003485700000000 ] - [ -0.0002792000000000, -0.0004024700000000, -0.0005639400000000 ] - [ -0.0004064100000000, -0.0025808300000000, -0.0011404400000000 ] - [ -0.0090868300000000, 0.0101262400000000, 0.0026897600000000 ] - [ 0.0060404100000000, 0.0120136900000000, 0.0000899000000000 ] - [ 0.0005952000000000, 0.0012019500000000, 0.0003507500000000 ] - [ 0.0008529600000000, 0.0002072600000000, -0.0004770200000000 ] - [ -0.0011788800000000, -0.0000032500000000, -0.0009259500000000 ] - [ -0.0011989400000000, -0.0036672100000000, -0.0006451300000000 ] - [ -0.0133022600000000, -0.0053703200000000, 0.0077334600000000 ] - [ -0.0076575200000000, 0.0065145100000000, -0.0060361100000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035605200000000, 0.0071096000000000, 0.0007898200000000 ] - [ -0.0063469000000000, -0.0056139800000000, -0.0007656900000000 ] - [ 0.1544818900000000, 0.0000296700000000, -0.0002215000000000 ] - [ 0.0001687600000000, -0.0000019900000000, 0.0002572200000000 ] - [ -0.0000090200000000, -0.0000001200000000, 0.0007698500000000 ] - [ 0.0000163300000000, -0.0000054700000000, -0.0007576200000000 ] - [ 0.0000069200000000, 0.0000014300000000, -0.0002555000000000 ] - [ -0.0001279500000000, 0.0000001300000000, 0.0002529900000000 ] - [ 0.0078995700000000, -0.0021046800000000, 0.0007624800000000 ] - [ -0.0055684700000000, -0.0054759700000000, -0.0007543000000000 ] - [ 0.0000070300000000, 0.0000005800000000, -0.0002539000000000 ] - [ -0.0110200800000000, -0.0000364000000000, 0.0002531500000000 ] - [ -0.0601491800000000, 0.0067466900000000, 0.0162129900000000 ] - [ -0.0114244200000000, 0.0403700600000000, -0.0115809500000000 ] - [ -0.0078632900000000, -0.0183480100000000, -0.0058148100000000 ] - [ -0.0008593400000000, 0.0001201000000000, 0.0004213000000000 ] - [ 0.0009694600000000, 0.0010137900000000, 0.0007990300000000 ] - [ 0.0018636900000000, -0.0011438600000000, 0.0001823400000000 ] - [ 0.0001152900000000, -0.0003565700000000, -0.0004853700000000 ] - [ 0.0002017900000000, 0.0003075800000000, -0.0004184800000000 ] - [ -0.0003467100000000, 0.0000748100000000, -0.0004798200000000 ] - [ -0.0001201900000000, 0.0003370500000000, 0.0004471400000000 ] - [ -0.0002017200000000, -0.0002999400000000, 0.0004515200000000 ] - [ 0.0003363900000000, -0.0000540600000000, 0.0004970800000000 ] - [ 0.0003366700000000, 0.0016207400000000, -0.0011216200000000 ] - [ 0.0012292200000000, 0.0000702600000000, 0.0005166600000000 ] - [ -0.0016368600000000, 0.0002361100000000, -0.0007803700000000 ] - [ -0.0040336400000000, -0.0117013500000000, -0.0122317100000000 ] - [ -0.0353296500000000, 0.0172446700000000, 0.0392932200000000 ] - [ 0.0062381800000000, 0.0296459900000000, -0.0257368500000000 ] - [ 0.0124385800000000, 0.0059962100000000, -0.0123960300000000 ] - [ 0.0094363200000000, -0.0047372100000000, 0.0101943500000000 ] - [ 0.0005936300000000, 0.0031779400000000, 0.0029531800000000 ] - [ 0.0007906300000000, 0.0004120000000000, -0.0007609700000000 ] - [ -0.0006832100000000, -0.0013646300000000, -0.0009374800000000 ] - [ -0.0003781300000000, 0.0008627300000000, 0.0009322900000000 ] - [ 0.0151373300000000, 0.0045616700000000, 0.0060998500000000 ] - [ 0.0072395700000000, -0.0080642000000000, -0.0032733600000000 ] - [ 0.0013657800000000, 0.0051238500000000, -0.0021124600000000 ] - [ 0.0003171500000000, -0.0001824200000000, -0.0001075000000000 ] - [ 0.0000651400000000, 0.0001621300000000, -0.0004041700000000 ] - [ -0.0005798300000000, 0.0002229600000000, -0.0002708600000000 ] - [ -0.0121029500000000, -0.0153211700000000, 0.0180574800000000 ] - [ -0.0217769500000000, 0.0030483500000000, -0.0178002800000000 ] - [ -0.0004803000000000, 0.0029339600000000, -0.0007851000000000 ] - [ 0.0001514600000000, -0.0001754100000000, 0.0005537300000000 ] - [ 0.0001279100000000, -0.0004707100000000, 0.0004687100000000 ] - [ -0.0003506900000000, 0.0004000700000000, 0.0006717300000000 ] - [ 0.0109566400000000, -0.0114319100000000, -0.0058311300000000 ] - [ -0.0055172000000000, -0.0127493600000000, 0.0036429700000000 ] - [ 0.0006366300000000, 0.0016873900000000, 0.0010964300000000 ] - [ 0.0004129400000000, 0.0004513000000000, 0.0002323200000000 ] - [ -0.0006948600000000, -0.0012990600000000, 0.0010570200000000 ] - [ -0.0006627300000000, 0.0009750000000000, -0.0002194100000000 ] - [ 0.0002027900000000, -0.0002933000000000, 0.0002401900000000 ] - [ 0.0001516300000000, 0.0003201000000000, 0.0002209900000000 ] - [ -0.0003633300000000, -0.0000263500000000, 0.0002454000000000 ] - [ -0.0002105100000000, 0.0002928700000000, -0.0002378300000000 ] - [ -0.0001570800000000, -0.0003268600000000, -0.0002450900000000 ] - [ 0.0003653500000000, 0.0000302300000000, -0.0002591500000000 ] - [ -0.0001837100000000, 0.0002996500000000, 0.0002633800000000 ] - [ -0.0001848700000000, -0.0003079900000000, 0.0002368700000000 ] - [ 0.0003444400000000, -0.0000129100000000, 0.0002714700000000 ] - [ 0.0001611800000000, -0.0003156100000000, -0.0002614700000000 ] - [ 0.0001881000000000, 0.0003203700000000, -0.0002533200000000 ] - [ -0.0003397300000000, -0.0000097800000000, -0.0002521000000000 ] - [ 0.0001744000000000, 0.0001838800000000, -0.0005562500000000 ] - [ -0.0002258400000000, 0.0000390100000000, -0.0005538900000000 ] - [ 0.0000641000000000, -0.0002462700000000, -0.0005614400000000 ] - [ -0.0001723000000000, -0.0001892900000000, 0.0005741000000000 ] - [ 0.0002410100000000, -0.0000287100000000, 0.0005575400000000 ] - [ -0.0000584800000000, 0.0002473600000000, 0.0005650400000000 ] - [ 0.0002939900000000, -0.0001960600000000, -0.0003532300000000 ] - [ 0.0000382300000000, 0.0003588800000000, -0.0003645600000000 ] - [ -0.0003244900000000, -0.0001527700000000, -0.0003523700000000 ] - [ -0.0002951900000000, 0.0002030900000000, 0.0003541000000000 ] - [ -0.0000369600000000, -0.0003506600000000, 0.0003520800000000 ] - [ 0.0003262600000000, 0.0001440600000000, 0.0003431200000000 ] - [ -0.0000088300000000, -0.0012538500000000, 0.0016095800000000 ] - [ -0.0002418900000000, 0.0009211000000000, -0.0006886800000000 ] - [ 0.0006918000000000, -0.0000557700000000, -0.0001979700000000 ] - [ -0.0010954100000000, 0.0001555200000000, 0.0026385000000000 ] - [ -0.0023729800000000, -0.0037079200000000, -0.0145947100000000 ] - [ -0.0039778600000000, -0.0005862800000000, 0.0111910100000000 ] - [ -0.0002077100000000, -0.0000219800000000, 0.0003478800000000 ] - [ -0.0003230100000000, -0.0003421300000000, 0.0001454000000000 ] - [ 0.0005161300000000, -0.0000779700000000, 0.0002599000000000 ] - [ -0.0032995800000000, -0.0006243600000000, 0.0013551200000000 ] - [ -0.0244794100000000, -0.0194124300000000, 0.0086166000000000 ] - [ -0.0321965000000000, 0.0092698200000000, -0.0119828500000000 ] - [ 0.0001150000000000, -0.0001067400000000, -0.0004162700000000 ] - [ -0.0004917500000000, 0.0003714300000000, -0.0007387900000000 ] - [ 0.0004289000000000, -0.0000638300000000, -0.0005205400000000 ] - [ -0.0000125100000000, 0.0022292800000000, 0.0022597400000000 ] - [ 0.0095525100000000, -0.0102305300000000, -0.0015533400000000 ] - [ -0.0061915600000000, -0.0115480600000000, 0.0010098200000000 ] - [ 0.0000120700000000, -0.0016127500000000, -0.0010527800000000 ] - [ -0.0007880800000000, 0.0005275500000000, -0.0002274400000000 ] - [ 0.0005021900000000, -0.0003053900000000, 0.0002159500000000 ] - [ 0.0005541200000000, 0.0040575800000000, 0.0013256300000000 ] - [ 0.0132647200000000, 0.0045978300000000, -0.0070206400000000 ] - [ 0.0083346000000000, -0.0061693700000000, 0.0067356900000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0044993500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050770500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1694020900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077547300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080964400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066079200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068259400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074306300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0105762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049599800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068225300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0344231400000000 ] - [ -0.0334103300000000, 0.0048448400000000, -0.0035655100000000 ] - [ 0.0125094100000000, -0.0313566200000000, -0.0035655100000000 ] - [ 0.0209009200000000, 0.0265117800000000, -0.0035655100000000 ] - [ 0.0000468200000000, 0.0015005700000000, 0.0074561700000000 ] - [ -0.0013229400000000, -0.0007097400000000, 0.0074561700000000 ] - [ 0.0012761200000000, -0.0007908300000000, 0.0074561700000000 ] - [ -0.0005485100000000, 0.0010280000000000, 0.0067298600000000 ] - [ -0.0006160200000000, -0.0009890200000000, 0.0067298600000000 ] - [ 0.0011645300000000, -0.0000389800000000, 0.0067298600000000 ] - [ -0.0007898000000000, 0.0016446400000000, 0.0076883800000000 ] - [ -0.0010294000000000, -0.0015063100000000, 0.0076883800000000 ] - [ 0.0018192000000000, -0.0001383300000000, 0.0076883800000000 ] - [ -0.0007433900000000, 0.0013783900000000, 0.0065481700000000 ] - [ -0.0008220300000000, -0.0013329900000000, 0.0065481700000000 ] - [ 0.0015654200000000, -0.0000454000000000, 0.0065481700000000 ] - [ 0.0266446900000000, 0.0160875000000000, 0.0198835300000000 ] - [ -0.0272545300000000, 0.0150312300000000, 0.0198835300000000 ] - [ 0.0006098400000000, -0.0311187300000000, 0.0198835300000000 ] - [ 0.0052574800000000, 0.0003453000000000, -0.0023451600000000 ] - [ -0.0029277800000000, 0.0043804600000000, -0.0023451600000000 ] - [ -0.0023297000000000, -0.0047257600000000, -0.0023451600000000 ] - [ 0.0001995100000000, 0.0011329300000000, -0.0036882800000000 ] - [ -0.0010809000000000, -0.0003936800000000, -0.0036882800000000 ] - [ 0.0008813900000000, -0.0007392500000000, -0.0036882800000000 ] - [ 0.0123566500000000, 0.0041934800000000, 0.0133310000000000 ] - [ -0.0098099800000000, 0.0086044300000000, 0.0133310000000000 ] - [ -0.0025466700000000, -0.0127979100000000, 0.0133310000000000 ] - [ -0.0010665400000000, -0.0014638000000000, -0.0035890000000000 ] - [ 0.0018009600000000, -0.0001917500000000, -0.0035890000000000 ] - [ -0.0007344200000000, 0.0016555500000000, -0.0035890000000000 ] - [ -0.0156915300000000, -0.0120316100000000, 0.0235271200000000 ] - [ 0.0182654500000000, -0.0075734600000000, 0.0235271200000000 ] - [ -0.0025739200000000, 0.0196050700000000, 0.0235271200000000 ] - [ 0.0011760000000000, -0.0003379000000000, -0.0017696400000000 ] - [ -0.0002953700000000, 0.0011874000000000, -0.0017696400000000 ] - [ -0.0008806300000000, -0.0008494900000000, -0.0017696400000000 ] - [ 0.0060027100000000, -0.0040922900000000, -0.0005242000000000 ] - [ 0.0005426700000000, 0.0072446500000000, -0.0005242000000000 ] - [ -0.0065453800000000, -0.0031523600000000, -0.0005242000000000 ] - [ 0.0001122400000000, -0.0010531800000000, -0.0015804600000000 ] - [ 0.0008559600000000, 0.0006237900000000, -0.0015804600000000 ] - [ -0.0009682000000000, 0.0004293900000000, -0.0015804600000000 ] - [ 0.0010206300000000, 0.0009510300000000, -0.0038126400000000 ] - [ -0.0013339300000000, 0.0004083700000000, -0.0038126400000000 ] - [ 0.0003133000000000, -0.0013594000000000, -0.0038126400000000 ] - [ 0.0005814900000000, 0.0015100300000000, -0.0042958800000000 ] - [ -0.0015984700000000, -0.0002514300000000, -0.0042958800000000 ] - [ 0.0010169800000000, -0.0012586000000000, -0.0042958800000000 ] - [ -0.0013698300000000, -0.0008611900000000, -0.0032271800000000 ] - [ 0.0014307200000000, -0.0007557100000000, -0.0032271800000000 ] - [ -0.0000609000000000, 0.0016169000000000, -0.0032271800000000 ] - [ -0.0010022100000000, -0.0014988300000000, -0.0036939500000000 ] - [ 0.0017991300000000, -0.0001185200000000, -0.0036939500000000 ] - [ -0.0007969300000000, 0.0016173500000000, -0.0036939500000000 ] - [ 0.0019061700000000, 0.0000050700000000, -0.0028762800000000 ] - [ -0.0009574700000000, 0.0016482600000000, -0.0028762800000000 ] - [ -0.0009487000000000, -0.0016533300000000, -0.0028762800000000 ] - [ 0.0016189100000000, -0.0003514400000000, -0.0017538200000000 ] - [ -0.0005051000000000, 0.0015777400000000, -0.0017538200000000 ] - [ -0.0011138100000000, -0.0012263000000000, -0.0017538200000000 ] - [ 0.0008564000000000, -0.0017093100000000, -0.0026115500000000 ] - [ 0.0010521100000000, 0.0015963200000000, -0.0026115500000000 ] - [ -0.0019085000000000, 0.0001129900000000, -0.0026115500000000 ] - [ 0.0002433700000000, -0.0012460600000000, -0.0018333000000000 ] - [ 0.0009574300000000, 0.0008338000000000, -0.0018333000000000 ] - [ -0.0012008000000000, 0.0004122600000000, -0.0018333000000000 ] - [ 0.0010440600000000, 0.0008026600000000, -0.0036358600000000 ] - [ -0.0012171600000000, 0.0005028500000000, -0.0036358600000000 ] - [ 0.0001731000000000, -0.0013055200000000, -0.0036358600000000 ] - [ -0.0028216300000000, -0.0010119000000000, -0.0044275800000000 ] - [ 0.0022871500000000, -0.0019376600000000, -0.0044275800000000 ] - [ 0.0005344900000000, 0.0029495500000000, -0.0044275800000000 ] - [ -0.0013487400000000, -0.0008859500000000, -0.0031833900000000 ] - [ 0.0014416300000000, -0.0007250600000000, -0.0031833900000000 ] - [ -0.0000928900000000, 0.0016110200000000, -0.0031833900000000 ] - [ -0.0036298300000000, 0.0212979000000000, 0.0166536400000000 ] - [ -0.0166296100000000, -0.0137924700000000, 0.0166536400000000 ] - [ 0.0202594400000000, -0.0075054300000000, 0.0166536400000000 ] - [ 0.0019836400000000, -0.0000306700000000, -0.0028317300000000 ] - [ -0.0009652600000000, 0.0017332200000000, -0.0028317300000000 ] - [ -0.0010183800000000, -0.0017025500000000, -0.0028317300000000 ] - [ -0.0133682500000000, -0.0011797800000000, 0.0049551400000000 ] - [ 0.0077058400000000, -0.0109873500000000, 0.0049551400000000 ] - [ 0.0056624100000000, 0.0121671300000000, 0.0049551400000000 ] - [ 0.0008835800000000, -0.0019081700000000, -0.0026944200000000 ] - [ 0.0012107300000000, 0.0017192800000000, -0.0026944200000000 ] - [ -0.0020943100000000, 0.0001888800000000, -0.0026944200000000 ] - [ -0.0028139900000000, -0.0066461900000000, -0.0037750400000000 ] - [ 0.0071627700000000, 0.0008861100000000, -0.0037750400000000 ] - [ -0.0043487800000000, 0.0057600800000000, -0.0037750400000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0030198600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065977900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1694509200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072160000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066014500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080989400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073563700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068989100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0091334200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064323500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073601000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0349677900000000 ] - [ 0.0335980500000000, -0.0055180800000000, 0.0025984800000000 ] - [ -0.0120202300000000, 0.0318558000000000, 0.0025984800000000 ] - [ -0.0215778200000000, -0.0263377300000000, 0.0025984800000000 ] - [ -0.0002404800000000, -0.0008656200000000, -0.0064978500000000 ] - [ 0.0008698900000000, 0.0002245500000000, -0.0064978500000000 ] - [ -0.0006294100000000, 0.0006410700000000, -0.0064978500000000 ] - [ 0.0007449600000000, -0.0016732900000000, -0.0077018200000000 ] - [ 0.0010766300000000, 0.0014818000000000, -0.0077018200000000 ] - [ -0.0018215900000000, 0.0001914900000000, -0.0077018200000000 ] - [ 0.0005802500000000, -0.0010061900000000, -0.0067104100000000 ] - [ 0.0005812600000000, 0.0010056100000000, -0.0067104100000000 ] - [ -0.0011615100000000, 0.0000005800000000, -0.0067104100000000 ] - [ 0.0009340500000000, -0.0020287000000000, -0.0075214800000000 ] - [ 0.0012898800000000, 0.0018232600000000, -0.0075214800000000 ] - [ -0.0022239300000000, 0.0002054400000000, -0.0075214800000000 ] - [ -0.0268525700000000, -0.0156542200000000, -0.0189093500000000 ] - [ 0.0269832400000000, -0.0154278900000000, -0.0189093500000000 ] - [ -0.0001306700000000, 0.0310821200000000, -0.0189093500000000 ] - [ -0.0048462800000000, -0.0009205100000000, 0.0028932900000000 ] - [ 0.0032203300000000, -0.0037367500000000, 0.0028932900000000 ] - [ 0.0016259500000000, 0.0046572600000000, 0.0028932900000000 ] - [ -0.0006688200000000, -0.0005980900000000, 0.0032197600000000 ] - [ 0.0008523700000000, -0.0002801700000000, 0.0032197600000000 ] - [ -0.0001835500000000, 0.0008782600000000, 0.0032197600000000 ] - [ -0.0126886700000000, -0.0035221500000000, -0.0128454800000000 ] - [ 0.0093946100000000, -0.0092276400000000, -0.0128454800000000 ] - [ 0.0032940600000000, 0.0127497900000000, -0.0128454800000000 ] - [ 0.0014085800000000, 0.0008024100000000, 0.0030798800000000 ] - [ -0.0013992000000000, 0.0008186600000000, 0.0030798800000000 ] - [ -0.0000093800000000, -0.0016210700000000, 0.0030798800000000 ] - [ 0.0149127200000000, 0.0120181600000000, -0.0242313000000000 ] - [ -0.0178643900000000, 0.0069057200000000, -0.0242313000000000 ] - [ 0.0029516700000000, -0.0189238800000000, -0.0242313000000000 ] - [ -0.0014872400000000, -0.0000327400000000, 0.0028831700000000 ] - [ 0.0007719700000000, -0.0012716200000000, 0.0028831700000000 ] - [ 0.0007152700000000, 0.0013043500000000, 0.0028831700000000 ] - [ -0.0053631700000000, 0.0036181900000000, -0.0002579300000000 ] - [ -0.0004518600000000, -0.0064537300000000, -0.0002579300000000 ] - [ 0.0058150300000000, 0.0028355400000000, -0.0002579300000000 ] - [ -0.0007377000000000, 0.0015227000000000, 0.0023466900000000 ] - [ -0.0009498500000000, -0.0014002200000000, 0.0023466900000000 ] - [ 0.0016875500000000, -0.0001224900000000, 0.0023466900000000 ] - [ -0.0005638000000000, -0.0014986700000000, 0.0042941400000000 ] - [ 0.0015797800000000, 0.0002610700000000, 0.0042941400000000 ] - [ -0.0010159900000000, 0.0012376000000000, 0.0042941400000000 ] - [ -0.0010318700000000, -0.0009481800000000, 0.0037898600000000 ] - [ 0.0013370800000000, -0.0004195300000000, 0.0037898600000000 ] - [ -0.0003052200000000, 0.0013677100000000, 0.0037898600000000 ] - [ 0.0010246300000000, 0.0015211300000000, 0.0037320800000000 ] - [ -0.0018296500000000, 0.0001267900000000, 0.0037320800000000 ] - [ 0.0008050200000000, -0.0016479200000000, 0.0037320800000000 ] - [ 0.0013483100000000, 0.0008450600000000, 0.0031899400000000 ] - [ -0.0014060000000000, 0.0007451400000000, 0.0031899400000000 ] - [ 0.0000576800000000, -0.0015902000000000, 0.0031899400000000 ] - [ -0.0015877900000000, 0.0003652200000000, 0.0017563000000000 ] - [ 0.0004776100000000, -0.0015576800000000, 0.0017563000000000 ] - [ 0.0011101900000000, 0.0011924600000000, 0.0017563000000000 ] - [ -0.0019224300000000, -0.0000131600000000, 0.0028636600000000 ] - [ 0.0009726100000000, -0.0016582900000000, 0.0028636600000000 ] - [ 0.0009498200000000, 0.0016714500000000, 0.0028636600000000 ] - [ -0.0002338100000000, 0.0012492300000000, 0.0018478200000000 ] - [ -0.0009649600000000, -0.0008271000000000, 0.0018478200000000 ] - [ 0.0011987700000000, -0.0004221300000000, 0.0018478200000000 ] - [ -0.0008685800000000, 0.0017110400000000, 0.0025942700000000 ] - [ -0.0010475100000000, -0.0016077300000000, 0.0025942700000000 ] - [ 0.0019160900000000, -0.0001033100000000, 0.0025942700000000 ] - [ -0.0005947100000000, -0.0013568000000000, 0.0041295000000000 ] - [ 0.0014723800000000, 0.0001633700000000, 0.0041295000000000 ] - [ -0.0008776700000000, 0.0011934300000000, 0.0041295000000000 ] - [ 0.0023955100000000, 0.0016329900000000, 0.0038733200000000 ] - [ -0.0026119700000000, 0.0012580800000000, 0.0038733200000000 ] - [ 0.0002164600000000, -0.0028910700000000, 0.0038733200000000 ] - [ 0.0010015000000000, 0.0015619700000000, 0.0036960100000000 ] - [ -0.0018534600000000, 0.0000863400000000, 0.0036960100000000 ] - [ 0.0008519600000000, -0.0016483100000000, 0.0036960100000000 ] - [ 0.0037782000000000, -0.0230183800000000, -0.0176625300000000 ] - [ 0.0180454100000000, 0.0147812000000000, -0.0176625300000000 ] - [ -0.0218236000000000, 0.0082371800000000, -0.0176625300000000 ] - [ -0.0016570600000000, 0.0004046700000000, 0.0017068400000000 ] - [ 0.0004780700000000, -0.0016373900000000, 0.0017068400000000 ] - [ 0.0011789900000000, 0.0012327200000000, 0.0017068400000000 ] - [ 0.0130393400000000, 0.0008253400000000, -0.0038408700000000 ] - [ -0.0072344300000000, 0.0108797300000000, -0.0038408700000000 ] - [ -0.0058049100000000, -0.0117050700000000, -0.0038408700000000 ] - [ -0.0002742400000000, 0.0014760500000000, 0.0019434100000000 ] - [ -0.0011411800000000, -0.0009755200000000, 0.0019434100000000 ] - [ 0.0014154200000000, -0.0005005300000000, 0.0019434100000000 ] - [ 0.0021773900000000, 0.0070707300000000, 0.0045060900000000 ] - [ -0.0072121300000000, -0.0016496900000000, 0.0045060900000000 ] - [ 0.0050347400000000, -0.0054210400000000, 0.0045060900000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018430600000000, -0.0128568900000000, -0.0005387300000000 ] - [ 0.0048670000000000, 0.0106144100000000, -0.0103209200000000 ] - [ 0.0603072100000000, 0.0120935500000000, -0.0339120100000000 ] - [ 0.0007251100000000, 0.0001938400000000, 0.0004091100000000 ] - [ 0.0000063100000000, 0.0000150000000000, 0.0000382100000000 ] - [ 0.0000072500000000, 0.0000067500000000, -0.0014306100000000 ] - [ -0.0002077100000000, -0.0006719500000000, -0.0010907400000000 ] - [ -0.0000124600000000, -0.0000224900000000, -0.0004178000000000 ] - [ 0.0019939600000000, -0.0007669800000000, -0.0005023200000000 ] - [ -0.0015215700000000, -0.0024295400000000, -0.0010577100000000 ] - [ 0.0000119900000000, 0.0000335900000000, -0.0008999100000000 ] - [ 0.0040406900000000, 0.0354186100000000, 0.0269147600000000 ] - [ -0.7300023100000000, 0.0049520500000000, 0.0310909100000000 ] - [ 0.0236852000000000, -0.0067037700000000, -0.0004191800000000 ] - [ 0.0147299000000000, 0.0118726900000000, 0.0046293100000000 ] - [ 0.0032617900000000, 0.0013076800000000, -0.0056151800000000 ] - [ -0.0005452300000000, 0.0017037600000000, 0.0014275300000000 ] - [ -0.0050130800000000, 0.0008769400000000, 0.0033623200000000 ] - [ 0.0003230200000000, -0.0004599500000000, -0.0011245800000000 ] - [ 0.0000972100000000, 0.0004669700000000, -0.0011135900000000 ] - [ -0.0004037800000000, 0.0001211900000000, -0.0010961700000000 ] - [ -0.0000420400000000, 0.0001967600000000, -0.0001942400000000 ] - [ -0.0001543300000000, -0.0001326700000000, -0.0001910800000000 ] - [ 0.0001925900000000, -0.0000652900000000, -0.0001804500000000 ] - [ 0.0003198000000000, 0.0000514700000000, -0.0013918900000000 ] - [ 0.0006299400000000, 0.0004729600000000, -0.0009268100000000 ] - [ -0.0010328500000000, 0.0001833600000000, -0.0009890500000000 ] - [ -0.0194516700000000, -0.0044225100000000, -0.0131156900000000 ] - [ 0.0087505900000000, -0.0080665300000000, 0.0045997600000000 ] - [ 0.0021774100000000, 0.0118474700000000, -0.0074411400000000 ] - [ 0.0741783800000000, 0.0318206400000000, -0.0503504000000000 ] - [ -0.0054705300000000, -0.0006430000000000, -0.0019364100000000 ] - [ -0.0007838700000000, -0.0062160000000000, -0.0038074500000000 ] - [ -0.0013847400000000, 0.0011034200000000, 0.0026969600000000 ] - [ 0.0008570400000000, -0.0002848100000000, 0.0005120700000000 ] - [ 0.0010756300000000, 0.0005857200000000, -0.0022259500000000 ] - [ 0.1738354900000000, 0.0462051600000000, 0.1152992500000000 ] - [ -0.0102470300000000, -0.0020624700000000, 0.0043312400000000 ] - [ 0.0037792500000000, -0.0113672800000000, 0.0046944700000000 ] - [ 0.0005300500000000, 0.0000091900000000, 0.0013693800000000 ] - [ 0.0003685800000000, 0.0001826300000000, -0.0002139800000000 ] - [ 0.0005001400000000, -0.0002019800000000, -0.0004643700000000 ] - [ 0.3435234900000000, -0.0541227600000000, -0.0761145200000000 ] - [ -0.0135611800000000, 0.0083775500000000, -0.0031940600000000 ] - [ -0.0121413200000000, -0.0151452500000000, -0.0049127200000000 ] - [ -0.0023251700000000, -0.0003023800000000, 0.0015275100000000 ] - [ 0.0004938400000000, -0.0007004200000000, 0.0001589100000000 ] - [ 0.0006658300000000, 0.0005562600000000, -0.0000390400000000 ] - [ 0.0765178800000000, -0.0480113400000000, -0.0150407000000000 ] - [ -0.0065944000000000, 0.0012056100000000, -0.0002652100000000 ] - [ -0.0039704900000000, -0.0001895500000000, -0.0006203100000000 ] - [ -0.0006990500000000, -0.0000554500000000, 0.0009871000000000 ] - [ -0.0001783500000000, -0.0011296100000000, 0.0005301000000000 ] - [ 0.0036277900000000, -0.0018029100000000, 0.0034476000000000 ] - [ 0.0001234300000000, -0.0004067800000000, 0.0006352300000000 ] - [ 0.0002849100000000, 0.0003137400000000, 0.0006210500000000 ] - [ -0.0004196100000000, 0.0000479500000000, 0.0006260900000000 ] - [ -0.0003062100000000, 0.0001652500000000, 0.0001244200000000 ] - [ 0.0000130900000000, -0.0003492900000000, 0.0001244600000000 ] - [ 0.0002959300000000, 0.0001811800000000, 0.0001211100000000 ] - [ -0.0001667600000000, 0.0004292200000000, 0.0005304700000000 ] - [ -0.0001860500000000, -0.0002759700000000, 0.0003960500000000 ] - [ 0.0003285000000000, -0.0002006400000000, 0.0005531900000000 ] - [ 0.0002791700000000, -0.0002129100000000, 0.0000717100000000 ] - [ 0.0000518000000000, 0.0003478600000000, 0.0000639000000000 ] - [ -0.0003230700000000, -0.0001425300000000, 0.0000702100000000 ] - [ -0.0001601400000000, 0.0002555900000000, -0.0002512200000000 ] - [ -0.0000664600000000, -0.0001404500000000, -0.0002857900000000 ] - [ 0.0001576700000000, -0.0001195700000000, -0.0003697600000000 ] - [ -0.0003290300000000, -0.0001700100000000, 0.0007608800000000 ] - [ 0.0003164100000000, -0.0001993300000000, 0.0007634600000000 ] - [ 0.0000168100000000, 0.0003716600000000, 0.0007576900000000 ] - [ 0.0002402900000000, -0.0000912000000000, -0.0001604700000000 ] - [ 0.0000203600000000, 0.0002793200000000, -0.0001500600000000 ] - [ -0.0002465600000000, -0.0001796300000000, -0.0001621600000000 ] - [ -0.0003681900000000, 0.0003730300000000, 0.0005725000000000 ] - [ -0.0001361800000000, -0.0005023800000000, 0.0005740300000000 ] - [ 0.0005050900000000, 0.0001304800000000, 0.0005713100000000 ] - [ 0.0000618500000000, -0.0006731200000000, 0.0010773700000000 ] - [ 0.0000962200000000, 0.0005242400000000, 0.0003749100000000 ] - [ -0.0000365900000000, 0.0000559300000000, 0.0003336100000000 ] - [ 0.0027548000000000, 0.0008183400000000, 0.0014825500000000 ] - [ -0.0028839000000000, 0.0006521300000000, -0.0025435200000000 ] - [ -0.0010500000000000, -0.0005986700000000, 0.0040176200000000 ] - [ -0.0000661300000000, 0.0003764400000000, 0.0006424600000000 ] - [ -0.0004249800000000, -0.0002861200000000, 0.0005928300000000 ] - [ 0.0004804600000000, -0.0001706300000000, 0.0005209900000000 ] - [ 0.0021088600000000, 0.0078474300000000, 0.0151728100000000 ] - [ -0.0050185400000000, 0.0018320200000000, 0.0016417700000000 ] - [ 0.0006515200000000, -0.0122412900000000, 0.0136029800000000 ] - [ -0.0000675900000000, 0.0001252600000000, -0.0002799800000000 ] - [ -0.0002451800000000, -0.0000623000000000, -0.0003911000000000 ] - [ 0.0002954500000000, -0.0000690100000000, -0.0003700800000000 ] - [ 0.0147875400000000, -0.0019887900000000, -0.0056790500000000 ] - [ -0.0059031100000000, 0.0045649300000000, -0.0046504100000000 ] - [ -0.0024336800000000, -0.0052333800000000, 0.0003306100000000 ] - [ 0.0002356200000000, -0.0004281000000000, -0.0003150200000000 ] - [ -0.0003372000000000, 0.0002821100000000, -0.0000696900000000 ] - [ 0.0001402300000000, -0.0002786100000000, 0.0000519400000000 ] - [ 0.0023794500000000, 0.0021575500000000, 0.0019888400000000 ] - [ -0.0011044000000000, 0.0017166900000000, -0.0014961900000000 ] - [ 0.0034738600000000, -0.0024691200000000, 0.0025339100000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017897800000000, 0.0128998600000000, 0.0021414000000000 ] - [ -0.0047719500000000, -0.0106656700000000, 0.0088772300000000 ] - [ -0.0600175000000000, -0.0121205400000000, 0.0331024000000000 ] - [ -0.0007264800000000, -0.0001936800000000, 0.0001184100000000 ] - [ -0.0000116600000000, -0.0000105900000000, 0.0014505800000000 ] - [ -0.0000034400000000, -0.0000108900000000, -0.0000524700000000 ] - [ 0.0002106400000000, 0.0006763700000000, 0.0005764400000000 ] - [ 0.0000124200000000, 0.0000219300000000, 0.0009429700000000 ] - [ -0.0019976500000000, 0.0007624000000000, 0.0020054600000000 ] - [ 0.0015233600000000, 0.0024355200000000, -0.0004292500000000 ] - [ -0.0000147900000000, -0.0000312700000000, 0.0003858300000000 ] - [ -0.0040065700000000, -0.0354861000000000, -0.0265746700000000 ] - [ 0.7089705600000000, 0.0051065400000000, -0.0156359700000000 ] - [ -0.0232516200000000, 0.0070671400000000, -0.0005583400000000 ] - [ -0.0153961200000000, -0.0116051900000000, -0.0055428200000000 ] - [ -0.0034571700000000, -0.0006765500000000, 0.0066225500000000 ] - [ 0.0000905100000000, -0.0021958400000000, -0.0004573500000000 ] - [ 0.0056199800000000, -0.0009952800000000, -0.0023668900000000 ] - [ -0.0001132100000000, -0.0001879300000000, 0.0001670800000000 ] - [ 0.0003585500000000, 0.0000360600000000, 0.0001541300000000 ] - [ -0.0002616600000000, 0.0000163900000000, 0.0001402600000000 ] - [ -0.0001713500000000, 0.0004496600000000, 0.0011725900000000 ] - [ -0.0002952200000000, -0.0003730000000000, 0.0011698100000000 ] - [ 0.0004726300000000, -0.0000678500000000, 0.0011585400000000 ] - [ -0.0001179700000000, -0.0006825300000000, 0.0004218600000000 ] - [ -0.0001894300000000, 0.0000218700000000, -0.0000429400000000 ] - [ 0.0003869400000000, -0.0000531000000000, 0.0000179700000000 ] - [ 0.0192589400000000, 0.0050665400000000, 0.0140585700000000 ] - [ -0.0091855100000000, 0.0075165900000000, -0.0036896700000000 ] - [ -0.0015371400000000, -0.0119462000000000, 0.0083517100000000 ] - [ -0.0728379600000000, -0.0320121600000000, 0.0501146000000000 ] - [ 0.0057220900000000, 0.0013517000000000, 0.0024615600000000 ] - [ 0.0000785200000000, 0.0060400300000000, 0.0043068200000000 ] - [ 0.0009031300000000, -0.0005452100000000, -0.0032235500000000 ] - [ -0.0010842000000000, -0.0003849700000000, -0.0009968300000000 ] - [ -0.0003447900000000, -0.0004754700000000, 0.0016850700000000 ] - [ -0.1794033400000000, -0.0490808100000000, -0.1227217900000000 ] - [ 0.0098003800000000, 0.0014554300000000, -0.0037696900000000 ] - [ -0.0030026200000000, 0.0113091500000000, -0.0041582500000000 ] - [ -0.0001962900000000, -0.0006768900000000, -0.0019043100000000 ] - [ 0.0000375600000000, 0.0004399000000000, -0.0002997000000000 ] - [ -0.0012391200000000, 0.0002269200000000, -0.0000503200000000 ] - [ -0.3188998900000000, 0.0487173600000000, 0.0679575600000000 ] - [ 0.0131201700000000, -0.0082434300000000, 0.0021457300000000 ] - [ 0.0122389500000000, 0.0146157300000000, 0.0038544900000000 ] - [ 0.0019853300000000, -0.0000782100000000, -0.0004457400000000 ] - [ 0.0000065600000000, 0.0006032000000000, 0.0009256800000000 ] - [ -0.0008216400000000, -0.0000797500000000, 0.0011112900000000 ] - [ -0.0750593000000000, 0.0459500800000000, 0.0139713300000000 ] - [ 0.0066861100000000, -0.0003602600000000, -0.0004783400000000 ] - [ 0.0032783300000000, -0.0001629200000000, -0.0001067500000000 ] - [ 0.0000607900000000, 0.0005185300000000, -0.0002719200000000 ] - [ 0.0001010100000000, 0.0003599000000000, 0.0001944400000000 ] - [ -0.0028512300000000, 0.0020972700000000, -0.0026774000000000 ] - [ 0.0003367500000000, -0.0001562600000000, -0.0001126600000000 ] - [ -0.0000281300000000, 0.0003697100000000, -0.0000915000000000 ] - [ -0.0003000500000000, -0.0001653100000000, -0.0000997600000000 ] - [ -0.0001569100000000, 0.0003945700000000, -0.0006443000000000 ] - [ -0.0002642000000000, -0.0003341800000000, -0.0006473300000000 ] - [ 0.0004215500000000, -0.0000582400000000, -0.0006419500000000 ] - [ -0.0001799000000000, 0.0002163500000000, -0.0000278000000000 ] - [ -0.0002049900000000, -0.0003397100000000, 0.0001110400000000 ] - [ 0.0004026400000000, 0.0001840300000000, -0.0000591900000000 ] - [ 0.0000626200000000, -0.0004302600000000, -0.0005835400000000 ] - [ 0.0003367000000000, 0.0002648700000000, -0.0005758400000000 ] - [ -0.0004035000000000, 0.0001634800000000, -0.0005743100000000 ] - [ 0.0004763500000000, 0.0001205800000000, -0.0008205500000000 ] - [ -0.0004209300000000, 0.0002370300000000, -0.0007907300000000 ] - [ 0.0000045800000000, -0.0003439700000000, -0.0006987800000000 ] - [ 0.0000054800000000, -0.0002061600000000, 0.0003089900000000 ] - [ 0.0001721000000000, 0.0001008500000000, 0.0003109700000000 ] - [ -0.0001771300000000, 0.0000954200000000, 0.0003096500000000 ] - [ 0.0003916400000000, -0.0003830900000000, -0.0005586600000000 ] - [ 0.0000731900000000, 0.0005021700000000, -0.0005745700000000 ] - [ -0.0004828100000000, -0.0001274400000000, -0.0005588100000000 ] - [ -0.0002591800000000, 0.0000870600000000, 0.0001376900000000 ] - [ 0.0000516900000000, -0.0002697500000000, 0.0001420600000000 ] - [ 0.0002114000000000, 0.0001802600000000, 0.0001417800000000 ] - [ 0.0003973300000000, 0.0001055100000000, -0.0005581400000000 ] - [ 0.0001597900000000, 0.0001603800000000, 0.0001435400000000 ] - [ -0.0006862600000000, -0.0001709700000000, 0.0001877500000000 ] - [ -0.0032068900000000, -0.0002492900000000, -0.0020275200000000 ] - [ 0.0026346000000000, -0.0013239000000000, 0.0020175500000000 ] - [ 0.0017709700000000, 0.0007223300000000, -0.0045494000000000 ] - [ -0.0002772100000000, 0.0002783100000000, -0.0001285400000000 ] - [ 0.0000265200000000, -0.0003347300000000, -0.0000808500000000 ] - [ 0.0002575700000000, 0.0001440400000000, -0.0000132000000000 ] - [ -0.0017506400000000, -0.0085617300000000, -0.0157334200000000 ] - [ 0.0054078600000000, -0.0012076300000000, -0.0021172700000000 ] - [ -0.0014259300000000, 0.0122481800000000, -0.0140771600000000 ] - [ 0.0004062900000000, 0.0002578200000000, -0.0008047300000000 ] - [ -0.0002501400000000, 0.0001556000000000, -0.0006917900000000 ] - [ -0.0001329000000000, -0.0004107700000000, -0.0007092500000000 ] - [ -0.0150612000000000, 0.0016136700000000, 0.0067102100000000 ] - [ 0.0063224700000000, -0.0046204400000000, 0.0056917600000000 ] - [ 0.0022755000000000, 0.0057173000000000, 0.0007567400000000 ] - [ 0.0004017000000000, -0.0000394700000000, -0.0004119500000000 ] - [ 0.0004286700000000, 0.0005072500000000, -0.0006639200000000 ] - [ -0.0008808800000000, -0.0000310500000000, -0.0007837800000000 ] - [ -0.0030061600000000, -0.0017101900000000, -0.0012754500000000 ] - [ 0.0010045000000000, -0.0024949600000000, 0.0022254000000000 ] - [ -0.0027513700000000, 0.0027829400000000, -0.0018178900000000 ]- atom: 13 displacement: [ -0.0050000000063568, 0.0086602540341743, 0.0000000000000000 ] forces: - [ -0.0301422700000000, 0.0513656200000000, 0.0329373200000000 ] - [ 0.0089351400000000, 0.0147314900000000, -0.0162102500000000 ] - [ -0.0362270800000000, -0.0123805000000000, 0.0209661100000000 ] - [ -0.0001889100000000, -0.0018591100000000, 0.0012226100000000 ] - [ 0.0000178200000000, 0.0000081900000000, 0.0022593800000000 ] - [ 0.0000088500000000, -0.0000226600000000, 0.0007837600000000 ] - [ -0.0015918000000000, 0.0005553300000000, 0.0016291600000000 ] - [ -0.0000014100000000, 0.0000142600000000, 0.0017495200000000 ] - [ -0.0009667300000000, -0.0004638700000000, 0.0025582500000000 ] - [ -0.0002660600000000, 0.0014550000000000, -0.0001283400000000 ] - [ 0.0000051800000000, -0.0000110100000000, 0.0012304700000000 ] - [ 0.0083544100000000, -0.0019791600000000, 0.0005922100000000 ] - [ 0.3548921900000000, -0.6541903600000000, -0.0191125500000000 ] - [ 0.0041124500000000, 0.0199088500000000, 0.0005623800000000 ] - [ -0.0193226100000000, 0.0175516800000000, -0.0086705000000000 ] - [ -0.0009549000000000, -0.0110022800000000, 0.0089291100000000 ] - [ 0.0087317500000000, -0.0012656700000000, 0.0133091600000000 ] - [ -0.0032670200000000, 0.0038197400000000, -0.0025237400000000 ] - [ 0.0003337300000000, 0.0001110400000000, 0.0011314400000000 ] - [ 0.0002801800000000, -0.0005097900000000, 0.0009369000000000 ] - [ -0.0000935900000000, 0.0003677000000000, 0.0008905500000000 ] - [ -0.0002710700000000, 0.0006033400000000, 0.0019783500000000 ] - [ -0.0003866300000000, -0.0005336200000000, 0.0019707500000000 ] - [ 0.0006578400000000, -0.0000663400000000, 0.0019652900000000 ] - [ -0.0000924600000000, -0.0001225600000000, 0.0010964900000000 ] - [ 0.0000188100000000, 0.0000878700000000, 0.0009538700000000 ] - [ 0.0003085500000000, -0.0001988800000000, 0.0008465400000000 ] - [ 0.0054506500000000, 0.0051409900000000, 0.0111886700000000 ] - [ -0.0033360700000000, 0.0000545900000000, 0.0007828700000000 ] - [ 0.0016017400000000, -0.0033967800000000, 0.0010248000000000 ] - [ -0.0083254000000000, 0.1038915200000000, -0.0830132600000000 ] - [ -0.0043448300000000, -0.0033663300000000, -0.0007032700000000 ] - [ 0.0026584300000000, -0.0044966100000000, 0.0009960100000000 ] - [ 0.0044584500000000, 0.0084118700000000, -0.0123966300000000 ] - [ -0.0091855700000000, -0.0043571800000000, -0.0166944900000000 ] - [ 0.0026019700000000, -0.0031658200000000, -0.0006127300000000 ] - [ -0.0407004900000000, 0.0628817400000000, 0.0001899300000000 ] - [ 0.0004390900000000, -0.0028077700000000, -0.0006172500000000 ] - [ 0.0009897000000000, -0.0060546600000000, 0.0027348700000000 ] - [ -0.0000517200000000, 0.0006386400000000, -0.0025084800000000 ] - [ 0.0010088800000000, -0.0006156000000000, -0.0051781600000000 ] - [ 0.0003881300000000, -0.0015591900000000, 0.0009550700000000 ] - [ -0.1994044900000000, 0.0910026400000000, 0.0442247100000000 ] - [ 0.0065099800000000, -0.0100606500000000, 0.0026689900000000 ] - [ 0.0082491800000000, 0.0074384000000000, 0.0043182000000000 ] - [ 0.0028155500000000, 0.0014749500000000, -0.0019990100000000 ] - [ -0.0022049500000000, 0.0029770300000000, -0.0017831900000000 ] - [ 0.0006579200000000, 0.0002819100000000, 0.0012978400000000 ] - [ -0.0687114200000000, 0.3477654500000000, 0.0354417300000000 ] - [ -0.0036253200000000, -0.0129866700000000, 0.0021172100000000 ] - [ 0.0198731300000000, -0.0078073600000000, 0.0039099000000000 ] - [ -0.0030397700000000, 0.0055740500000000, 0.0028705600000000 ] - [ -0.0048063400000000, -0.0030141900000000, -0.0006410300000000 ] - [ 0.0021393800000000, -0.0016387900000000, 0.0014327300000000 ] - [ 0.0003233900000000, -0.0000503500000000, -0.0006412400000000 ] - [ -0.0002073300000000, 0.0004124600000000, -0.0005797600000000 ] - [ -0.0002304200000000, -0.0003186400000000, -0.0005641200000000 ] - [ -0.0000398900000000, 0.0005471100000000, -0.0010841300000000 ] - [ -0.0004584600000000, -0.0003080500000000, -0.0010889900000000 ] - [ 0.0004935300000000, -0.0002396100000000, -0.0010803300000000 ] - [ -0.0006051100000000, -0.0001083000000000, -0.0007870700000000 ] - [ 0.0000588700000000, -0.0001008400000000, -0.0003068600000000 ] - [ 0.0003449000000000, 0.0003306700000000, -0.0002727000000000 ] - [ -0.0000804600000000, -0.0005611000000000, -0.0009900800000000 ] - [ 0.0005196300000000, 0.0002110300000000, -0.0009817800000000 ] - [ -0.0004459000000000, 0.0003463000000000, -0.0009790600000000 ] - [ 0.0004001900000000, 0.0000430100000000, -0.0009628900000000 ] - [ -0.0005373600000000, 0.0007634300000000, -0.0012824000000000 ] - [ 0.0000175000000000, -0.0006681500000000, -0.0010702700000000 ] - [ 0.0002235400000000, -0.0002221200000000, 0.0000742800000000 ] - [ 0.0000830000000000, 0.0002924100000000, 0.0000792300000000 ] - [ -0.0002996300000000, -0.0000812700000000, 0.0000750400000000 ] - [ 0.0003568000000000, -0.0006195300000000, -0.0008216500000000 ] - [ 0.0002534100000000, 0.0007126900000000, -0.0008014000000000 ] - [ -0.0006204000000000, -0.0001536500000000, -0.0008327600000000 ] - [ -0.0001746800000000, -0.0000841800000000, -0.0001068300000000 ] - [ 0.0001597300000000, -0.0001055200000000, -0.0001055900000000 ] - [ 0.0000188500000000, 0.0001946400000000, -0.0001053700000000 ] - [ 0.0004643300000000, -0.0000625200000000, -0.0006883900000000 ] - [ -0.0001285100000000, 0.0002094700000000, -0.0005673100000000 ] - [ -0.0004215900000000, -0.0001451400000000, -0.0002722900000000 ] - [ -0.0007533900000000, 0.0007356300000000, -0.0028692000000000 ] - [ 0.0009501300000000, -0.0003834700000000, 0.0002744800000000 ] - [ 0.0007130100000000, 0.0003646700000000, -0.0016242000000000 ] - [ -0.0004110800000000, 0.0000898800000000, -0.0004560600000000 ] - [ 0.0001577800000000, -0.0004082400000000, -0.0004648600000000 ] - [ 0.0002254100000000, 0.0003558100000000, -0.0004185300000000 ] - [ -0.0000642800000000, -0.0055289100000000, -0.0096802200000000 ] - [ 0.0021339400000000, 0.0003840600000000, -0.0009126600000000 ] - [ -0.0030343400000000, 0.0081898400000000, -0.0072492000000000 ] - [ 0.0005591300000000, 0.0001618000000000, -0.0010590900000000 ] - [ -0.0003724000000000, 0.0003193500000000, -0.0010280200000000 ] - [ -0.0001729000000000, -0.0004766400000000, -0.0009996300000000 ] - [ -0.0045329200000000, -0.0006173000000000, 0.0005040800000000 ] - [ 0.0017541700000000, -0.0017630300000000, 0.0015711400000000 ] - [ 0.0000245700000000, 0.0015598400000000, 0.0003772600000000 ] - [ 0.0004727400000000, -0.0004663700000000, -0.0007996900000000 ] - [ 0.0002775000000000, 0.0005624500000000, -0.0007994100000000 ] - [ -0.0008955400000000, 0.0000526100000000, -0.0009498900000000 ] - [ -0.0005699500000000, -0.0029050100000000, -0.0012271000000000 ] - [ 0.0009297000000000, -0.0001622300000000, 0.0008263500000000 ] - [ -0.0018494300000000, 0.0015205200000000, -0.0001316700000000 ]- atom: 13 displacement: [ 0.0050000000063568, -0.0086602540341743, 0.0000000000000000 ] forces: - [ 0.0300756100000000, -0.0509701100000000, -0.0311026000000000 ] - [ -0.0090544300000000, -0.0146756400000000, 0.0147702300000000 ] - [ 0.0363204800000000, 0.0124378700000000, -0.0215133400000000 ] - [ 0.0001893700000000, 0.0018645100000000, -0.0006861600000000 ] - [ -0.0000218100000000, -0.0000042200000000, -0.0007654300000000 ] - [ -0.0000048100000000, 0.0000178200000000, -0.0022786000000000 ] - [ 0.0015979300000000, -0.0005600400000000, -0.0021609700000000 ] - [ 0.0000024900000000, -0.0000154500000000, -0.0012301500000000 ] - [ 0.0009650000000000, 0.0004680200000000, -0.0010654600000000 ] - [ 0.0002716800000000, -0.0014566300000000, -0.0013751000000000 ] - [ -0.0000062900000000, 0.0000145200000000, -0.0017601600000000 ] - [ -0.0084582400000000, 0.0020068400000000, -0.0001605900000000 ] - [ -0.3642633700000000, 0.6282670100000000, 0.0156595500000000 ] - [ -0.0035425300000000, -0.0193300900000000, -0.0014688900000000 ] - [ 0.0184868000000000, -0.0175709800000000, 0.0078241900000000 ] - [ 0.0007124100000000, 0.0115503600000000, -0.0079238100000000 ] - [ -0.0091371900000000, 0.0007264200000000, -0.0123212200000000 ] - [ 0.0039421000000000, -0.0039050300000000, 0.0035303300000000 ] - [ -0.0001073700000000, -0.0007717400000000, -0.0020891500000000 ] - [ 0.0001703500000000, 0.0010361700000000, -0.0018960500000000 ] - [ -0.0005904200000000, -0.0002408200000000, -0.0018483400000000 ] - [ 0.0000403400000000, 0.0000485000000000, -0.0010252400000000 ] - [ -0.0000580400000000, 0.0000111300000000, -0.0010163700000000 ] - [ 0.0000217800000000, -0.0000540300000000, -0.0010116200000000 ] - [ 0.0003316400000000, -0.0005201900000000, -0.0020552200000000 ] - [ 0.0004127700000000, 0.0004455100000000, -0.0019146500000000 ] - [ -0.0009865300000000, 0.0003031500000000, -0.0018061000000000 ] - [ -0.0056648600000000, -0.0044773700000000, -0.0102712900000000 ] - [ 0.0028851800000000, -0.0006142700000000, 0.0001505000000000 ] - [ -0.0009293900000000, 0.0032656500000000, -0.0000892000000000 ] - [ 0.0081983800000000, -0.1039884500000000, 0.0846307600000000 ] - [ 0.0045482400000000, 0.0040058100000000, 0.0011719200000000 ] - [ -0.0033276200000000, 0.0044013600000000, -0.0005270300000000 ] - [ -0.0049325200000000, -0.0078312600000000, 0.0118575300000000 ] - [ 0.0089476600000000, 0.0036663200000000, 0.0161733800000000 ] - [ -0.0018839600000000, 0.0032693500000000, 0.0000675200000000 ] - [ 0.0416054100000000, -0.0614728300000000, 0.0017038500000000 ] - [ -0.0008553400000000, 0.0021508600000000, 0.0011428300000000 ] - [ -0.0001907400000000, 0.0061481500000000, -0.0022158500000000 ] - [ 0.0003987100000000, -0.0012614600000000, 0.0019879400000000 ] - [ -0.0006338900000000, 0.0012301300000000, 0.0046753300000000 ] - [ -0.0011075600000000, 0.0015771300000000, -0.0014775900000000 ] - [ 0.2103906800000000, -0.0912853500000000, -0.0483913500000000 ] - [ -0.0069608900000000, 0.0101152300000000, -0.0037300000000000 ] - [ -0.0080238400000000, -0.0077783100000000, -0.0053660200000000 ] - [ -0.0031355200000000, -0.0018370000000000, 0.0030786200000000 ] - [ 0.0026815000000000, -0.0030465600000000, 0.0028632000000000 ] - [ -0.0008372400000000, 0.0001503400000000, -0.0002372000000000 ] - [ 0.0676949900000000, -0.3240462900000000, -0.0333069700000000 ] - [ 0.0036398600000000, 0.0137694000000000, -0.0028766900000000 ] - [ -0.0204935500000000, 0.0074536700000000, -0.0046659300000000 ] - [ 0.0023942600000000, -0.0050774300000000, -0.0021251700000000 ] - [ 0.0047358000000000, 0.0022602700000000, 0.0013491300000000 ] - [ -0.0013935100000000, 0.0019261500000000, -0.0007292100000000 ] - [ 0.0001154400000000, -0.0005231600000000, 0.0011474500000000 ] - [ 0.0004864300000000, 0.0002568800000000, 0.0010918200000000 ] - [ -0.0004876500000000, 0.0002239800000000, 0.0010723200000000 ] - [ -0.0004145300000000, 0.0000027500000000, 0.0005969100000000 ] - [ 0.0002071900000000, -0.0003633800000000, 0.0005882500000000 ] - [ 0.0002116400000000, 0.0003601600000000, 0.0005897800000000 ] - [ 0.0002689400000000, 0.0007609400000000, 0.0013241300000000 ] - [ -0.0004578000000000, -0.0005089000000000, 0.0008450700000000 ] - [ 0.0003849900000000, -0.0003624400000000, 0.0008019900000000 ] - [ 0.0004106500000000, -0.0000916900000000, 0.0004515400000000 ] - [ -0.0001192100000000, 0.0004003000000000, 0.0004479700000000 ] - [ -0.0002853300000000, -0.0003121200000000, 0.0004501400000000 ] - [ -0.0000695600000000, 0.0003350500000000, -0.0001214900000000 ] - [ 0.0000472200000000, -0.0006587100000000, 0.0001956200000000 ] - [ 0.0001372600000000, 0.0001941100000000, -0.0000099800000000 ] - [ -0.0005488700000000, -0.0001535700000000, 0.0010098900000000 ] - [ 0.0004069700000000, -0.0003926200000000, 0.0010106200000000 ] - [ 0.0001390900000000, 0.0005495600000000, 0.0010060100000000 ] - [ 0.0002686900000000, 0.0001563000000000, 0.0001039600000000 ] - [ -0.0001611200000000, 0.0000582400000000, 0.0000789100000000 ] - [ -0.0001012500000000, -0.0001505100000000, 0.0001146900000000 ] - [ -0.0004363000000000, 0.0005433700000000, 0.0008065300000000 ] - [ -0.0002509600000000, -0.0006498000000000, 0.0008096700000000 ] - [ 0.0006901800000000, 0.0001012000000000, 0.0008072600000000 ] - [ -0.0000218400000000, -0.0005137600000000, 0.0012039300000000 ] - [ 0.0004022700000000, 0.0004672000000000, 0.0010850000000000 ] - [ -0.0003018800000000, 0.0000480800000000, 0.0007914300000000 ] - [ 0.0003112300000000, -0.0001663100000000, 0.0023629300000000 ] - [ -0.0012197600000000, -0.0002835000000000, -0.0007835900000000 ] - [ 0.0000086500000000, -0.0002629600000000, 0.0011060800000000 ] - [ 0.0000669900000000, 0.0005491000000000, 0.0009812300000000 ] - [ -0.0005407700000000, -0.0002077900000000, 0.0009845000000000 ] - [ 0.0005002400000000, -0.0003713700000000, 0.0009332300000000 ] - [ 0.0004001400000000, 0.0048372100000000, 0.0091370500000000 ] - [ -0.0017414100000000, 0.0002316000000000, 0.0003940300000000 ] - [ 0.0022707800000000, -0.0081435400000000, 0.0067083100000000 ] - [ -0.0002558300000000, 0.0002126900000000, -0.0000125000000000 ] - [ -0.0000994200000000, -0.0002473400000000, -0.0000418000000000 ] - [ 0.0003423600000000, 0.0000283500000000, -0.0000671100000000 ] - [ 0.0042283800000000, 0.0002329300000000, 0.0005666800000000 ] - [ -0.0013036600000000, 0.0016893000000000, -0.0005199700000000 ] - [ -0.0001677200000000, -0.0010759800000000, 0.0007087400000000 ] - [ 0.0001439200000000, 0.0000044400000000, 0.0000957100000000 ] - [ -0.0001808400000000, 0.0002056200000000, 0.0000897300000000 ] - [ 0.0001764900000000, -0.0003531500000000, 0.0002417400000000 ] - [ -0.0000513400000000, 0.0033417700000000, 0.0019361100000000 ] - [ -0.0010123300000000, -0.0005917800000000, -0.0001107200000000 ] - [ 0.0025432600000000, -0.0012028600000000, 0.0008380700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0035143800000000, 0.0140586900000000, -0.0143318800000000 ] - [ -0.0249143400000000, -0.0397078800000000, 0.0234520200000000 ] - [ -0.0164527500000000, -0.0033322300000000, -0.0032658300000000 ] - [ 0.0000525000000000, 0.0003509900000000, 0.0072370500000000 ] - [ -0.0000390700000000, -0.0000471400000000, 0.0081488600000000 ] - [ 0.0000259100000000, -0.0000084900000000, 0.0066394100000000 ] - [ 0.0006613200000000, 0.0007516500000000, 0.0067731700000000 ] - [ 0.0000182600000000, -0.0000272600000000, 0.0074518400000000 ] - [ -0.0000980300000000, -0.0004959800000000, 0.0079960400000000 ] - [ -0.0004998100000000, -0.0009150200000000, 0.0064226000000000 ] - [ 0.0000228000000000, 0.0000370700000000, 0.0069481700000000 ] - [ 0.0126269800000000, 0.0374810700000000, 0.0196561600000000 ] - [ 0.0303235500000000, 0.0021525100000000, -0.7379936000000000 ] - [ 0.0034301100000000, 0.0079601800000000, -0.0442014500000000 ] - [ 0.0006651200000000, -0.0005863100000000, -0.0441720200000000 ] - [ -0.0062427500000000, 0.0065003800000000, 0.0100548700000000 ] - [ -0.0000510000000000, 0.0031702300000000, 0.0034418000000000 ] - [ 0.0131574500000000, -0.0085669400000000, 0.0034265800000000 ] - [ -0.0008130400000000, 0.0009611000000000, 0.0065978000000000 ] - [ -0.0005820300000000, -0.0008083600000000, 0.0069546000000000 ] - [ 0.0010973500000000, -0.0002337700000000, 0.0067054100000000 ] - [ -0.0007836500000000, 0.0016737600000000, 0.0077134000000000 ] - [ -0.0010556000000000, -0.0015000700000000, 0.0077335500000000 ] - [ 0.0018323500000000, -0.0001535200000000, 0.0077331300000000 ] - [ -0.0005485100000000, 0.0011519900000000, 0.0065945700000000 ] - [ -0.0005126400000000, -0.0008944600000000, 0.0067027200000000 ] - [ 0.0010765700000000, -0.0000075100000000, 0.0069491800000000 ] - [ -0.0136365700000000, 0.0048662500000000, 0.0063241400000000 ] - [ 0.0070683800000000, -0.0051371500000000, 0.0070597900000000 ] - [ 0.0006593300000000, -0.0050156300000000, 0.0070289800000000 ] - [ -0.0535725800000000, -0.1239538200000000, 0.3019117900000000 ] - [ 0.0186848800000000, 0.0037630000000000, 0.0225412000000000 ] - [ -0.0058745500000000, 0.0187001600000000, 0.0218361100000000 ] - [ 0.0030668400000000, -0.0047460900000000, -0.0016849600000000 ] - [ 0.0011357300000000, -0.0025571700000000, 0.0023276800000000 ] - [ -0.0029527900000000, 0.0031478100000000, 0.0036008900000000 ] - [ 0.1225475900000000, 0.0591943400000000, 0.2141543300000000 ] - [ -0.0138879200000000, -0.0045789200000000, 0.0151938500000000 ] - [ 0.0045127800000000, -0.0163156700000000, 0.0177462800000000 ] - [ -0.0007766100000000, -0.0022215400000000, -0.0037658200000000 ] - [ 0.0009105000000000, -0.0002267300000000, -0.0019312000000000 ] - [ -0.0024364000000000, 0.0028790300000000, -0.0032205100000000 ] - [ -0.0751681300000000, 0.0117739300000000, 0.0905395500000000 ] - [ 0.0021116800000000, -0.0075250200000000, 0.0082624500000000 ] - [ 0.0041938100000000, 0.0066974700000000, 0.0095716200000000 ] - [ 0.0034604500000000, -0.0011952200000000, -0.0017101400000000 ] - [ -0.0000231700000000, -0.0011218000000000, -0.0009419900000000 ] - [ -0.0027032000000000, -0.0000124000000000, -0.0008363200000000 ] - [ -0.0158663600000000, 0.0418557000000000, 0.0750089700000000 ] - [ -0.0015770800000000, -0.0036087200000000, 0.0088585000000000 ] - [ 0.0045777500000000, -0.0011125700000000, 0.0095508400000000 ] - [ 0.0043391600000000, -0.0039271000000000, -0.0046357900000000 ] - [ 0.0002462400000000, -0.0002670300000000, 0.0010722000000000 ] - [ -0.0077717700000000, 0.0052987500000000, -0.0060815700000000 ] - [ 0.0010637600000000, 0.0009571900000000, -0.0037678700000000 ] - [ -0.0013395000000000, 0.0003952100000000, -0.0038388100000000 ] - [ 0.0002958300000000, -0.0013191100000000, -0.0037708500000000 ] - [ 0.0005766600000000, 0.0015115300000000, -0.0043118400000000 ] - [ -0.0016029400000000, -0.0002586000000000, -0.0043321100000000 ] - [ 0.0010311600000000, -0.0012560400000000, -0.0043281100000000 ] - [ -0.0012617600000000, -0.0008524700000000, -0.0030838900000000 ] - [ 0.0012961900000000, -0.0008612600000000, -0.0032169400000000 ] - [ -0.0000023500000000, 0.0016574100000000, -0.0032543500000000 ] - [ -0.0010153700000000, -0.0015084700000000, -0.0037256700000000 ] - [ 0.0018208700000000, -0.0001322100000000, -0.0037398900000000 ] - [ -0.0008006300000000, 0.0016287100000000, -0.0037309000000000 ] - [ 0.0021133100000000, -0.0000264400000000, -0.0029364100000000 ] - [ -0.0009818600000000, 0.0015063400000000, -0.0028153500000000 ] - [ -0.0009623000000000, -0.0015624800000000, -0.0027564300000000 ] - [ 0.0015967200000000, -0.0003607900000000, -0.0017857800000000 ] - [ -0.0004819200000000, 0.0015614800000000, -0.0017830600000000 ] - [ -0.0011144200000000, -0.0012047300000000, -0.0017913700000000 ] - [ 0.0008948500000000, -0.0016699900000000, -0.0025697300000000 ] - [ 0.0010042500000000, 0.0015699800000000, -0.0026397500000000 ] - [ -0.0018722800000000, 0.0001365700000000, -0.0025606800000000 ] - [ 0.0002463600000000, -0.0012703100000000, -0.0018818700000000 ] - [ 0.0009743100000000, 0.0008471400000000, -0.0018763600000000 ] - [ -0.0012149400000000, 0.0004176900000000, -0.0018749500000000 ] - [ 0.0010319400000000, 0.0008392400000000, -0.0036176300000000 ] - [ -0.0014147800000000, 0.0004513400000000, -0.0038280700000000 ] - [ 0.0003694000000000, -0.0012919100000000, -0.0038882200000000 ] - [ 0.0025883900000000, 0.0018705200000000, -0.0045117900000000 ] - [ -0.0024894900000000, 0.0001825200000000, -0.0038270100000000 ] - [ 0.0008394400000000, -0.0002111100000000, -0.0038279200000000 ] - [ -0.0013481900000000, -0.0008543800000000, -0.0031643000000000 ] - [ 0.0013984900000000, -0.0007520300000000, -0.0031952300000000 ] - [ -0.0000553400000000, 0.0016448100000000, -0.0032903900000000 ] - [ 0.0029683300000000, 0.0002467800000000, 0.0015360300000000 ] - [ -0.0024206500000000, 0.0013272300000000, 0.0013376900000000 ] - [ 0.0015504900000000, 0.0032603100000000, -0.0024279500000000 ] - [ 0.0019124700000000, -0.0000155200000000, -0.0028327000000000 ] - [ -0.0009936700000000, 0.0016484300000000, -0.0028774500000000 ] - [ -0.0009593000000000, -0.0016941700000000, -0.0029001200000000 ] - [ 0.0094540200000000, -0.0040704200000000, -0.0066846400000000 ] - [ -0.0037283900000000, 0.0027744100000000, -0.0028845500000000 ] - [ 0.0003456400000000, 0.0016092800000000, 0.0007642300000000 ] - [ 0.0009233800000000, -0.0017748100000000, -0.0026110200000000 ] - [ 0.0009898900000000, 0.0015632600000000, -0.0025325200000000 ] - [ -0.0018453100000000, 0.0001095300000000, -0.0025728300000000 ] - [ 0.0021924700000000, -0.0027402300000000, -0.0012656200000000 ] - [ -0.0012718700000000, 0.0013784800000000, -0.0024383800000000 ] - [ -0.0004519500000000, 0.0009735900000000, -0.0012356600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0034190800000000, -0.0139387200000000, 0.0157171300000000 ] - [ 0.0248335900000000, 0.0395313900000000, -0.0249385400000000 ] - [ 0.0165947300000000, 0.0033813700000000, 0.0028860000000000 ] - [ -0.0000430300000000, -0.0003588100000000, -0.0067171000000000 ] - [ 0.0000365800000000, 0.0000495600000000, -0.0066629300000000 ] - [ -0.0000234100000000, 0.0000057600000000, -0.0081319400000000 ] - [ -0.0006632400000000, -0.0007458100000000, -0.0072821100000000 ] - [ -0.0000187100000000, 0.0000262600000000, -0.0069461000000000 ] - [ 0.0001032100000000, 0.0004976500000000, -0.0064961100000000 ] - [ 0.0005050900000000, 0.0009178400000000, -0.0079199500000000 ] - [ -0.0000245000000000, -0.0000345200000000, -0.0074699800000000 ] - [ -0.0128342200000000, -0.0377379100000000, -0.0191248800000000 ] - [ -0.0162614100000000, 0.0150517900000000, 0.7266448599999999 ] - [ -0.0029228900000000, -0.0074318800000000, 0.0432050500000000 ] - [ -0.0013526700000000, 0.0007178300000000, 0.0432355600000000 ] - [ 0.0059770200000000, -0.0059138100000000, -0.0090213500000000 ] - [ -0.0003516200000000, -0.0036385300000000, -0.0024484000000000 ] - [ -0.0124793100000000, 0.0084299800000000, -0.0024649600000000 ] - [ 0.0010190000000000, -0.0016233900000000, -0.0075633300000000 ] - [ 0.0010482900000000, 0.0013144200000000, -0.0079202600000000 ] - [ -0.0017741700000000, 0.0003818700000000, -0.0076720400000000 ] - [ 0.0005718400000000, -0.0010257500000000, -0.0067417400000000 ] - [ 0.0006041600000000, 0.0009939300000000, -0.0067625200000000 ] - [ -0.0011657200000000, 0.0000175800000000, -0.0067627100000000 ] - [ 0.0007695400000000, -0.0017989700000000, -0.0075605100000000 ] - [ 0.0009582400000000, 0.0014130800000000, -0.0076694000000000 ] - [ -0.0017503300000000, 0.0001301200000000, -0.0079203500000000 ] - [ 0.0135045500000000, -0.0042491000000000, -0.0053808400000000 ] - [ -0.0075733400000000, 0.0046083900000000, -0.0060699100000000 ] - [ 0.0000226500000000, 0.0049638800000000, -0.0061020400000000 ] - [ 0.0494144100000000, 0.1122494500000000, -0.2830079300000000 ] - [ -0.0184576500000000, -0.0031023200000000, -0.0220005600000000 ] - [ 0.0051796000000000, -0.0188301600000000, -0.0213173700000000 ] - [ -0.0034697500000000, 0.0053082700000000, 0.0011541500000000 ] - [ -0.0014278900000000, 0.0018579400000000, -0.0028432800000000 ] - [ 0.0036726400000000, -0.0030604500000000, -0.0040971600000000 ] - [ -0.1322503000000000, -0.0629943200000000, -0.2219848900000000 ] - [ 0.0134333600000000, 0.0038772800000000, -0.0146840400000000 ] - [ -0.0037359100000000, 0.0163356100000000, -0.0172927000000000 ] - [ 0.0011485300000000, 0.0015871700000000, 0.0032572800000000 ] - [ -0.0005366100000000, 0.0008529400000000, 0.0014291700000000 ] - [ 0.0016980300000000, -0.0028829000000000, 0.0027316600000000 ] - [ 0.0756516000000000, -0.0116579500000000, -0.0907971000000000 ] - [ -0.0025850300000000, 0.0076564600000000, -0.0093956900000000 ] - [ -0.0040636400000000, -0.0071749500000000, -0.0107087000000000 ] - [ -0.0038181300000000, 0.0008452600000000, 0.0028380500000000 ] - [ 0.0005055900000000, 0.0009840200000000, 0.0020636800000000 ] - [ 0.0025721800000000, 0.0005082000000000, 0.0019648300000000 ] - [ 0.0167096900000000, -0.0440305100000000, -0.0763261400000000 ] - [ 0.0016000100000000, 0.0043284000000000, -0.0095969500000000 ] - [ -0.0052344500000000, 0.0008022400000000, -0.0102882300000000 ] - [ -0.0049432000000000, 0.0043809500000000, 0.0054013100000000 ] - [ -0.0003199500000000, -0.0004583500000000, -0.0003360100000000 ] - [ 0.0084744200000000, -0.0049607900000000, 0.0068508100000000 ] - [ -0.0006470100000000, -0.0015472400000000, 0.0042893600000000 ] - [ 0.0016460100000000, 0.0002646800000000, 0.0043711100000000 ] - [ -0.0010172400000000, 0.0012522200000000, 0.0042921600000000 ] - [ -0.0010003600000000, -0.0009262400000000, 0.0038086700000000 ] - [ 0.0013081500000000, -0.0004064400000000, 0.0038185900000000 ] - [ -0.0003107500000000, 0.0013340200000000, 0.0038221600000000 ] - [ 0.0008956000000000, 0.0014961200000000, 0.0035696900000000 ] - [ -0.0016767100000000, 0.0002323000000000, 0.0037046900000000 ] - [ 0.0007404500000000, -0.0016613800000000, 0.0037354200000000 ] - [ 0.0013673500000000, 0.0008563100000000, 0.0032224100000000 ] - [ -0.0014319100000000, 0.0007600000000000, 0.0032398400000000 ] - [ 0.0000606000000000, -0.0016157100000000, 0.0032390300000000 ] - [ -0.0017612800000000, 0.0003926700000000, 0.0018013000000000 ] - [ 0.0004866000000000, -0.0013724700000000, 0.0016734200000000 ] - [ 0.0011014200000000, 0.0010764600000000, 0.0016246500000000 ] - [ -0.0019557100000000, -0.0000073700000000, 0.0029271200000000 ] - [ 0.0009808500000000, -0.0016889400000000, 0.0029261800000000 ] - [ 0.0009747000000000, 0.0016957600000000, 0.0029281600000000 ] - [ -0.0002997200000000, 0.0012568000000000, 0.0018349200000000 ] - [ -0.0009439500000000, -0.0008504800000000, 0.0018974800000000 ] - [ 0.0012119400000000, -0.0004427000000000, 0.0018226700000000 ] - [ -0.0008324300000000, 0.0016774000000000, 0.0026069300000000 ] - [ -0.0010330900000000, -0.0015565800000000, 0.0026076700000000 ] - [ 0.0018670400000000, -0.0001167000000000, 0.0026048300000000 ] - [ -0.0005969800000000, -0.0014117400000000, 0.0041117600000000 ] - [ 0.0016904900000000, 0.0002181300000000, 0.0043290000000000 ] - [ -0.0010847000000000, 0.0011999600000000, 0.0043853200000000 ] - [ -0.0030087300000000, -0.0012735300000000, 0.0039820500000000 ] - [ 0.0021794900000000, -0.0008426500000000, 0.0032785600000000 ] - [ -0.0001103700000000, 0.0002619700000000, 0.0032960600000000 ] - [ 0.0009931800000000, 0.0014931300000000, 0.0036652900000000 ] - [ -0.0017708500000000, 0.0001214100000000, 0.0036845900000000 ] - [ 0.0007867100000000, -0.0016528100000000, 0.0037856500000000 ] - [ -0.0026341300000000, -0.0008908100000000, -0.0020371200000000 ] - [ 0.0028101200000000, -0.0007019900000000, -0.0018581000000000 ] - [ -0.0023274200000000, -0.0032834300000000, 0.0019440800000000 ] - [ -0.0015758800000000, 0.0003823300000000, 0.0017082400000000 ] - [ 0.0005094200000000, -0.0015408900000000, 0.0017549700000000 ] - [ 0.0011085200000000, 0.0012242000000000, 0.0017814300000000 ] - [ -0.0098221100000000, 0.0037526800000000, 0.0078342400000000 ] - [ 0.0042156200000000, -0.0028662600000000, 0.0039779600000000 ] - [ -0.0005022600000000, -0.0011628400000000, 0.0003479700000000 ] - [ -0.0003353700000000, 0.0013590600000000, 0.0018917900000000 ] - [ -0.0009225600000000, -0.0008433100000000, 0.0018051700000000 ] - [ 0.0011793900000000, -0.0004070100000000, 0.0018481600000000 ] - [ -0.0028098000000000, 0.0031864700000000, 0.0020010800000000 ] - [ 0.0012278900000000, -0.0021107900000000, 0.0031845100000000 ] - [ 0.0011232800000000, -0.0006707300000000, 0.0019760600000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020324300000000, -0.0002924000000000, -0.0031097600000000 ] - [ 0.0131927300000000, 0.0151735100000000, -0.0112453700000000 ] - [ -0.0122389900000000, -0.0033491400000000, 0.0048038300000000 ] - [ -0.0009859900000000, -0.0001650400000000, 0.0006869200000000 ] - [ 0.0000083800000000, -0.0000063500000000, 0.0015664700000000 ] - [ -0.0000138500000000, -0.0000006300000000, 0.0000775300000000 ] - [ 0.0002081700000000, 0.0007011800000000, 0.0005535300000000 ] - [ 0.0000027600000000, 0.0000029600000000, 0.0010592800000000 ] - [ -0.0003415600000000, 0.0000344400000000, 0.0016264900000000 ] - [ 0.0001787700000000, 0.0003579300000000, 0.0000480400000000 ] - [ -0.0000017600000000, -0.0000015000000000, 0.0005183800000000 ] - [ 0.0008711500000000, -0.0026639100000000, -0.0023754200000000 ] - [ 0.0733083900000000, 0.0324628000000000, -0.0516590300000000 ] - [ -0.0076303700000000, 0.0020721200000000, -0.0138980200000000 ] - [ -0.0012847200000000, -0.0015991800000000, -0.0067767600000000 ] - [ -0.0012331300000000, 0.0050411900000000, 0.0037601600000000 ] - [ -0.0010510700000000, -0.0016663100000000, -0.0005213300000000 ] - [ 0.0013539100000000, -0.0001551400000000, -0.0020465800000000 ] - [ -0.0000746200000000, -0.0001257900000000, 0.0003128000000000 ] - [ 0.0003663600000000, 0.0000174300000000, 0.0002101800000000 ] - [ -0.0002950900000000, -0.0001378300000000, 0.0003739500000000 ] - [ -0.0001749900000000, 0.0004819900000000, 0.0012866900000000 ] - [ -0.0003334800000000, -0.0003903000000000, 0.0012818900000000 ] - [ 0.0005064500000000, -0.0000874000000000, 0.0012885100000000 ] - [ -0.0000228800000000, -0.0002503100000000, 0.0003370200000000 ] - [ 0.0001125600000000, 0.0000929500000000, 0.0002691400000000 ] - [ -0.0000671900000000, 0.0000551800000000, 0.0002847000000000 ] - [ 0.0029094300000000, 0.0014133000000000, 0.0032989100000000 ] - [ -0.0010619400000000, 0.0007789300000000, 0.0004610700000000 ] - [ -0.0002756300000000, -0.0023156900000000, 0.0021089900000000 ] - [ -0.0982113000000000, -0.0688817800000000, 0.0894558400000000 ] - [ 0.0141304900000000, 0.0053787400000000, 0.0087559700000000 ] - [ -0.0029567400000000, 0.0044983100000000, 0.0046578500000000 ] - [ 0.0016606700000000, -0.0040177600000000, -0.0024312400000000 ] - [ 0.0002638300000000, 0.0002860800000000, 0.0007642100000000 ] - [ 0.0003110100000000, -0.0003183700000000, 0.0009507100000000 ] - [ -0.0089989900000000, -0.0017171200000000, 0.0207660500000000 ] - [ -0.0002256200000000, -0.0000119800000000, 0.0025031400000000 ] - [ 0.0001099000000000, -0.0001145600000000, 0.0011188300000000 ] - [ -0.0005400600000000, -0.0014299900000000, -0.0015620900000000 ] - [ 0.0000851500000000, 0.0004682500000000, 0.0000533000000000 ] - [ -0.0005655300000000, -0.0001874600000000, 0.0000556600000000 ] - [ 0.0300508200000000, 0.0148019900000000, -0.0434438300000000 ] - [ 0.0034212200000000, -0.0033264300000000, 0.0019528600000000 ] - [ 0.0023484000000000, 0.0028434100000000, 0.0012357600000000 ] - [ 0.0013875600000000, -0.0008596300000000, -0.0001130000000000 ] - [ 0.0004491500000000, 0.0003343300000000, 0.0008969800000000 ] - [ -0.0002401200000000, 0.0002900000000000, 0.0009188400000000 ] - [ -0.0128136000000000, 0.0065304200000000, -0.0030957800000000 ] - [ 0.0033792500000000, 0.0020491100000000, 0.0017516100000000 ] - [ -0.0003504700000000, 0.0000788400000000, 0.0008752100000000 ] - [ 0.0022105600000000, -0.0029947600000000, -0.0036630100000000 ] - [ 0.0004212200000000, 0.0004756000000000, 0.0002341900000000 ] - [ -0.0024195500000000, -0.0007920000000000, 0.0024626300000000 ] - [ 0.0003173900000000, -0.0001603800000000, -0.0001791800000000 ] - [ -0.0000214000000000, 0.0003586200000000, -0.0001373500000000 ] - [ -0.0002781000000000, -0.0001463700000000, -0.0002029100000000 ] - [ -0.0001342800000000, 0.0004235600000000, -0.0007023300000000 ] - [ -0.0002956200000000, -0.0003285800000000, -0.0006969900000000 ] - [ 0.0004317500000000, -0.0000931700000000, -0.0007025300000000 ] - [ -0.0002236800000000, 0.0001806500000000, -0.0001346000000000 ] - [ -0.0001406500000000, -0.0003462900000000, 0.0000547400000000 ] - [ 0.0004432500000000, 0.0002741000000000, -0.0002303800000000 ] - [ 0.0000535900000000, -0.0004542900000000, -0.0006268300000000 ] - [ 0.0003660300000000, 0.0002733000000000, -0.0006240800000000 ] - [ -0.0004202400000000, 0.0001774000000000, -0.0006213800000000 ] - [ 0.0004759900000000, 0.0000927900000000, -0.0008753700000000 ] - [ -0.0004266100000000, 0.0002748900000000, -0.0008497500000000 ] - [ 0.0000147900000000, -0.0002875000000000, -0.0007414800000000 ] - [ 0.0000270400000000, -0.0001908300000000, 0.0003053300000000 ] - [ 0.0001518900000000, 0.0001152500000000, 0.0003069900000000 ] - [ -0.0001793400000000, 0.0000698400000000, 0.0003034700000000 ] - [ 0.0003790500000000, -0.0003922800000000, -0.0006173700000000 ] - [ 0.0000608100000000, 0.0004886100000000, -0.0006287200000000 ] - [ -0.0004837600000000, -0.0001080900000000, -0.0006410400000000 ] - [ -0.0002297000000000, 0.0000189300000000, 0.0001168200000000 ] - [ 0.0001003400000000, -0.0002081300000000, 0.0001186900000000 ] - [ 0.0001319500000000, 0.0001888800000000, 0.0001168400000000 ] - [ 0.0003289800000000, -0.0001085600000000, -0.0002583200000000 ] - [ -0.0000200700000000, 0.0003118100000000, -0.0001649300000000 ] - [ -0.0003380700000000, -0.0001894300000000, -0.0001442300000000 ] - [ -0.0004934900000000, 0.0004142800000000, -0.0010452600000000 ] - [ 0.0000875000000000, -0.0004582500000000, -0.0002387800000000 ] - [ 0.0006736300000000, 0.0001134100000000, -0.0012456300000000 ] - [ -0.0003096200000000, 0.0002231900000000, -0.0001342600000000 ] - [ -0.0000171700000000, -0.0003767500000000, -0.0001349300000000 ] - [ 0.0003273700000000, 0.0001725700000000, -0.0001284200000000 ] - [ -0.0000880100000000, -0.0022401400000000, -0.0035005700000000 ] - [ 0.0007231800000000, 0.0001074900000000, -0.0003416000000000 ] - [ -0.0004368600000000, 0.0026371800000000, -0.0030785500000000 ] - [ 0.0003975100000000, 0.0001718000000000, -0.0008390600000000 ] - [ -0.0003241200000000, 0.0002470400000000, -0.0008238500000000 ] - [ -0.0000762500000000, -0.0004201300000000, -0.0008249700000000 ] - [ -0.0017632300000000, -0.0000762400000000, 0.0009395300000000 ] - [ 0.0008614200000000, -0.0006312100000000, 0.0011434400000000 ] - [ 0.0003619300000000, 0.0012969400000000, 0.0007137200000000 ] - [ 0.0003659900000000, -0.0002937000000000, -0.0005909300000000 ] - [ 0.0001589600000000, 0.0004715500000000, -0.0006234000000000 ] - [ -0.0005367300000000, -0.0001095100000000, -0.0006508700000000 ] - [ -0.0006857300000000, -0.0004209500000000, -0.0000940800000000 ] - [ 0.0000170700000000, -0.0006257500000000, 0.0004190500000000 ] - [ -0.0002061900000000, 0.0007002500000000, -0.0001466100000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020963500000000, 0.0003520500000000, 0.0047062900000000 ] - [ -0.0130607300000000, -0.0156042200000000, 0.0101911600000000 ] - [ 0.0122516000000000, 0.0033386900000000, -0.0053148600000000 ] - [ 0.0009963800000000, 0.0001607400000000, -0.0001837200000000 ] - [ -0.0000138100000000, 0.0000100900000000, -0.0000959600000000 ] - [ 0.0000179700000000, -0.0000024800000000, -0.0015679800000000 ] - [ -0.0002138400000000, -0.0007022900000000, -0.0010868800000000 ] - [ -0.0000026600000000, -0.0000041500000000, -0.0005510100000000 ] - [ 0.0003387400000000, -0.0000326600000000, -0.0001581300000000 ] - [ -0.0001737900000000, -0.0003542200000000, -0.0015480300000000 ] - [ -0.0000016000000000, 0.0000054500000000, -0.0010611100000000 ] - [ -0.0008918000000000, 0.0025551700000000, 0.0028569500000000 ] - [ -0.0736902300000000, -0.0333592000000000, 0.0512447700000000 ] - [ 0.0081487000000000, -0.0015563700000000, 0.0131097500000000 ] - [ 0.0006171000000000, 0.0017552500000000, 0.0058808600000000 ] - [ 0.0010521400000000, -0.0044307300000000, -0.0028103500000000 ] - [ 0.0006070300000000, 0.0011687200000000, 0.0015112600000000 ] - [ -0.0007167400000000, 0.0000253900000000, 0.0030270700000000 ] - [ 0.0002645300000000, -0.0005371100000000, -0.0012945900000000 ] - [ 0.0001117000000000, 0.0004738200000000, -0.0011950400000000 ] - [ -0.0003737900000000, 0.0003060900000000, -0.0013560000000000 ] - [ -0.0000219000000000, 0.0001765400000000, -0.0003274800000000 ] - [ -0.0001356300000000, -0.0001067600000000, -0.0003246300000000 ] - [ 0.0001623800000000, -0.0000667200000000, -0.0003310900000000 ] - [ 0.0002141300000000, -0.0004073000000000, -0.0013274700000000 ] - [ 0.0003536600000000, 0.0004031300000000, -0.0012553500000000 ] - [ -0.0005955200000000, 0.0000984200000000, -0.0012728700000000 ] - [ -0.0030592900000000, -0.0007669700000000, -0.0023439000000000 ] - [ 0.0005693800000000, -0.0012377500000000, 0.0004788900000000 ] - [ 0.0009287000000000, 0.0021621400000000, -0.0011615500000000 ] - [ 0.0989164200000000, 0.0690479100000000, -0.0893855900000000 ] - [ -0.0141377700000000, -0.0048283100000000, -0.0083355500000000 ] - [ 0.0022631300000000, -0.0046297600000000, -0.0041865200000000 ] - [ -0.0021451800000000, 0.0046614800000000, 0.0019442200000000 ] - [ -0.0005321500000000, -0.0009755000000000, -0.0013102100000000 ] - [ 0.0004185900000000, 0.0004232500000000, -0.0014802600000000 ] - [ 0.0087016200000000, 0.0023846700000000, -0.0201860900000000 ] - [ -0.0001505300000000, -0.0006284500000000, -0.0020363700000000 ] - [ 0.0006412000000000, 0.0001144900000000, -0.0006371800000000 ] - [ 0.0009043600000000, 0.0008138500000000, 0.0010881500000000 ] - [ 0.0002797200000000, 0.0001500800000000, -0.0005370900000000 ] - [ -0.0001475100000000, 0.0001681100000000, -0.0005157200000000 ] - [ -0.0290901800000000, -0.0142766900000000, 0.0415017900000000 ] - [ -0.0039325000000000, 0.0034871000000000, -0.0030920300000000 ] - [ -0.0022282400000000, -0.0033520000000000, -0.0023553600000000 ] - [ -0.0017397100000000, 0.0005151000000000, 0.0012031300000000 ] - [ 0.0000150700000000, -0.0004304200000000, 0.0001800000000000 ] - [ 0.0001052100000000, 0.0001705900000000, 0.0001592000000000 ] - [ 0.0133134300000000, -0.0070801500000000, 0.0024694300000000 ] - [ -0.0033478400000000, -0.0013289100000000, -0.0025251900000000 ] - [ -0.0003351300000000, -0.0004056000000000, -0.0016319400000000 ] - [ -0.0028871100000000, 0.0034572400000000, 0.0044625500000000 ] - [ -0.0004893900000000, -0.0012278900000000, 0.0004920500000000 ] - [ 0.0031704000000000, 0.0010962800000000, -0.0016917500000000 ] - [ 0.0001195300000000, -0.0004291700000000, 0.0007197600000000 ] - [ 0.0003140300000000, 0.0003191400000000, 0.0006886600000000 ] - [ -0.0004534600000000, 0.0000603300000000, 0.0007469400000000 ] - [ -0.0003348400000000, 0.0001254400000000, 0.0002095400000000 ] - [ 0.0000593000000000, -0.0003553200000000, 0.0002040700000000 ] - [ 0.0002788900000000, 0.0002279100000000, 0.0002104000000000 ] - [ -0.0001279700000000, 0.0005076100000000, 0.0006654700000000 ] - [ -0.0002869500000000, -0.0002914200000000, 0.0004821900000000 ] - [ 0.0003241300000000, -0.0003149800000000, 0.0007587100000000 ] - [ 0.0002995800000000, -0.0002092900000000, 0.0001176800000000 ] - [ 0.0000328200000000, 0.0003618400000000, 0.0001172900000000 ] - [ -0.0003293400000000, -0.0001601600000000, 0.0001239000000000 ] - [ -0.0000961200000000, 0.0002813700000000, -0.0002395500000000 ] - [ -0.0000902700000000, -0.0001176700000000, -0.0002708100000000 ] - [ 0.0001108300000000, -0.0002334800000000, -0.0003731300000000 ] - [ -0.0003951500000000, -0.0001724200000000, 0.0008051800000000 ] - [ 0.0003474100000000, -0.0002564800000000, 0.0008067700000000 ] - [ 0.0000506000000000, 0.0004280500000000, 0.0008044300000000 ] - [ 0.0002528600000000, -0.0000447300000000, -0.0001190300000000 ] - [ 0.0000032100000000, 0.0002768800000000, -0.0001127900000000 ] - [ -0.0002144800000000, -0.0002192200000000, -0.0000959600000000 ] - [ -0.0003758300000000, 0.0003853600000000, 0.0005894000000000 ] - [ -0.0001478900000000, -0.0005159800000000, 0.0005936900000000 ] - [ 0.0005211800000000, 0.0001311700000000, 0.0005924000000000 ] - [ 0.0001297200000000, -0.0004482300000000, 0.0007768000000000 ] - [ 0.0002667700000000, 0.0003699000000000, 0.0006825500000000 ] - [ -0.0003755300000000, 0.0000659100000000, 0.0006606800000000 ] - [ 0.0000555900000000, 0.0001781900000000, 0.0005032500000000 ] - [ -0.0003776200000000, -0.0002228200000000, -0.0003049900000000 ] - [ 0.0000640700000000, -0.0000377100000000, 0.0006930000000000 ] - [ -0.0000437400000000, 0.0004283500000000, 0.0006437400000000 ] - [ -0.0003654500000000, -0.0002568200000000, 0.0006323500000000 ] - [ 0.0004130800000000, -0.0001829400000000, 0.0006244700000000 ] - [ 0.0004509800000000, 0.0015860200000000, 0.0029996300000000 ] - [ -0.0003398800000000, 0.0005198500000000, -0.0001448400000000 ] - [ -0.0003081800000000, -0.0026262400000000, 0.0025926200000000 ] - [ -0.0000512200000000, 0.0001889200000000, -0.0002510300000000 ] - [ -0.0001592900000000, -0.0001271400000000, -0.0002658000000000 ] - [ 0.0002101100000000, -0.0000619100000000, -0.0002612700000000 ] - [ 0.0013847600000000, -0.0002768700000000, 0.0001689500000000 ] - [ -0.0003549900000000, 0.0004888300000000, -0.0000275300000000 ] - [ -0.0004864100000000, -0.0008059400000000, 0.0003793400000000 ] - [ 0.0002331800000000, -0.0000945600000000, -0.0001089300000000 ] - [ -0.0001144700000000, 0.0002464600000000, -0.0000839700000000 ] - [ -0.0001159200000000, -0.0002078000000000, -0.0000536300000000 ] - [ 0.0000453700000000, 0.0008711300000000, 0.0008439500000000 ] - [ -0.0000869100000000, -0.0001537700000000, 0.0003436000000000 ] - [ 0.0009115000000000, -0.0003747900000000, 0.0008991600000000 ]- atom: 31 displacement: [ -0.0050000000063568, 0.0086602540341743, 0.0000000000000000 ] forces: - [ 0.0075283100000000, -0.0110110300000000, -0.0077206000000000 ] - [ 0.0064740100000000, 0.0116922500000000, -0.0078267200000000 ] - [ 0.0007396600000000, -0.0006712300000000, -0.0022559400000000 ] - [ 0.0004095500000000, 0.0010946800000000, 0.0007907000000000 ] - [ -0.0000180200000000, 0.0000039100000000, 0.0014344900000000 ] - [ 0.0000043600000000, 0.0000120700000000, -0.0000848900000000 ] - [ 0.0007257100000000, -0.0007924200000000, 0.0002534500000000 ] - [ 0.0000031200000000, -0.0000028600000000, 0.0009123300000000 ] - [ 0.0000711100000000, -0.0000502600000000, 0.0013889800000000 ] - [ 0.0000033100000000, -0.0001529600000000, 0.0000060500000000 ] - [ -0.0000017600000000, 0.0000054500000000, 0.0003887300000000 ] - [ -0.0003168600000000, 0.0047953300000000, 0.0004169800000000 ] - [ -0.0086473300000000, 0.1030730400000000, -0.0774889300000000 ] - [ -0.0023258600000000, -0.0017597200000000, -0.0059636400000000 ] - [ 0.0050897900000000, -0.0072479900000000, -0.0126642500000000 ] - [ 0.0011832400000000, 0.0064527600000000, -0.0054998300000000 ] - [ -0.0031692700000000, -0.0011237800000000, -0.0028264400000000 ] - [ 0.0083244200000000, -0.0040779000000000, 0.0017474700000000 ] - [ -0.0001539800000000, -0.0003864300000000, 0.0000803300000000 ] - [ -0.0000357800000000, 0.0004674100000000, 0.0002389000000000 ] - [ -0.0000854800000000, 0.0000985000000000, 0.0001862200000000 ] - [ -0.0001597700000000, 0.0004428400000000, 0.0011366400000000 ] - [ -0.0003005800000000, -0.0003596900000000, 0.0011460200000000 ] - [ 0.0004630400000000, -0.0000799600000000, 0.0011387200000000 ] - [ 0.0000366000000000, -0.0001830500000000, 0.0001621000000000 ] - [ 0.0001666800000000, 0.0001358400000000, 0.0001650400000000 ] - [ -0.0002212400000000, 0.0000795500000000, 0.0001952900000000 ] - [ -0.0011216200000000, 0.0004808900000000, 0.0004311300000000 ] - [ 0.0008137800000000, -0.0012504100000000, 0.0009503500000000 ] - [ -0.0001708300000000, -0.0003870600000000, 0.0012018300000000 ] - [ -0.0104218900000000, -0.1340648500000000, 0.1235600200000000 ] - [ 0.0049311500000000, 0.0001162000000000, 0.0044382300000000 ] - [ -0.0025730300000000, 0.0143632000000000, 0.0078618400000000 ] - [ -0.0049652100000000, 0.0021724000000000, 0.0067499400000000 ] - [ 0.0018727100000000, 0.0007632900000000, 0.0031253900000000 ] - [ -0.0015919700000000, 0.0020313000000000, 0.0005152600000000 ] - [ 0.0040534100000000, -0.0122639400000000, -0.0103802700000000 ] - [ -0.0004276400000000, -0.0000735700000000, 0.0015407400000000 ] - [ 0.0003258400000000, -0.0000201900000000, 0.0030763100000000 ] - [ 0.0003802400000000, -0.0006151500000000, 0.0008405700000000 ] - [ 0.0001058500000000, 0.0006756100000000, 0.0006354500000000 ] - [ -0.0017966400000000, 0.0021271800000000, -0.0017963900000000 ] - [ -0.0066958700000000, -0.0133407600000000, 0.0110475200000000 ] - [ -0.0001194900000000, 0.0003670800000000, 0.0000518100000000 ] - [ 0.0006082400000000, 0.0021444200000000, 0.0017676500000000 ] - [ -0.0013694300000000, -0.0011707900000000, 0.0016319400000000 ] - [ 0.0008645500000000, -0.0004819200000000, 0.0010958300000000 ] - [ -0.0016885600000000, -0.0004959900000000, -0.0000149000000000 ] - [ 0.0094986400000000, 0.0305167500000000, -0.0279973100000000 ] - [ 0.0010010600000000, 0.0035115700000000, 0.0006963600000000 ] - [ -0.0047363300000000, 0.0019334600000000, 0.0004868200000000 ] - [ 0.0011237900000000, -0.0030416000000000, -0.0005603000000000 ] - [ 0.0015485600000000, 0.0005867900000000, 0.0004434400000000 ] - [ -0.0065418800000000, 0.0048211100000000, -0.0096814600000000 ] - [ 0.0003148700000000, -0.0001719800000000, -0.0000554700000000 ] - [ 0.0000456400000000, 0.0003023600000000, -0.0001082100000000 ] - [ -0.0003089800000000, -0.0001865100000000, -0.0000945000000000 ] - [ -0.0001471700000000, 0.0004042900000000, -0.0006450200000000 ] - [ -0.0002729000000000, -0.0003323900000000, -0.0006501700000000 ] - [ 0.0004240700000000, -0.0000721800000000, -0.0006457400000000 ] - [ -0.0002000700000000, 0.0003527600000000, 0.0001563700000000 ] - [ 0.0000077100000000, -0.0005522800000000, -0.0001921100000000 ] - [ 0.0002630900000000, 0.0000514300000000, -0.0000709700000000 ] - [ 0.0000782500000000, -0.0004299500000000, -0.0005526400000000 ] - [ 0.0003357900000000, 0.0002793200000000, -0.0005556500000000 ] - [ -0.0004098800000000, 0.0001440300000000, -0.0005499600000000 ] - [ 0.0003950000000000, 0.0002751800000000, -0.0007891600000000 ] - [ -0.0001980000000000, 0.0000269500000000, -0.0006314100000000 ] - [ -0.0001631100000000, -0.0004308600000000, -0.0008267100000000 ] - [ -0.0000182500000000, -0.0002012700000000, 0.0003496200000000 ] - [ 0.0001837000000000, 0.0000829900000000, 0.0003502500000000 ] - [ -0.0001633700000000, 0.0001161100000000, 0.0003485300000000 ] - [ 0.0003847100000000, -0.0002345200000000, -0.0005729500000000 ] - [ 0.0001233100000000, 0.0004178900000000, -0.0005815200000000 ] - [ -0.0004932100000000, -0.0001408800000000, -0.0005574100000000 ] - [ -0.0002580400000000, 0.0000670600000000, 0.0001633000000000 ] - [ 0.0000683200000000, -0.0002574400000000, 0.0001648500000000 ] - [ 0.0001902700000000, 0.0001841800000000, 0.0001645900000000 ] - [ 0.0002849800000000, -0.0001904900000000, -0.0000724100000000 ] - [ -0.0000006100000000, 0.0003579600000000, -0.0000892500000000 ] - [ -0.0002855400000000, -0.0001664400000000, -0.0001110100000000 ] - [ 0.0000252800000000, 0.0004549200000000, -0.0005956900000000 ] - [ -0.0005018100000000, -0.0001912800000000, -0.0006865600000000 ] - [ 0.0004167700000000, 0.0000242100000000, -0.0005186100000000 ] - [ -0.0002956400000000, 0.0002110000000000, -0.0000787700000000 ] - [ -0.0000420200000000, -0.0003589700000000, -0.0000764500000000 ] - [ 0.0003348800000000, 0.0001520900000000, -0.0000920100000000 ] - [ 0.0004320800000000, -0.0001411200000000, 0.0000288000000000 ] - [ -0.0003270200000000, 0.0005451100000000, 0.0001665000000000 ] - [ 0.0002879100000000, -0.0004102800000000, 0.0001084300000000 ] - [ 0.0003348100000000, 0.0001650100000000, -0.0007670100000000 ] - [ -0.0003149000000000, 0.0002047000000000, -0.0007692400000000 ] - [ -0.0000180200000000, -0.0003781000000000, -0.0007735200000000 ] - [ 0.0009722400000000, -0.0006827300000000, -0.0000149500000000 ] - [ -0.0005656200000000, 0.0005225400000000, -0.0000839700000000 ] - [ 0.0001746900000000, 0.0003871200000000, 0.0007348700000000 ] - [ 0.0003579800000000, -0.0003433500000000, -0.0005748300000000 ] - [ 0.0001024600000000, 0.0004787400000000, -0.0005678700000000 ] - [ -0.0004521400000000, -0.0001438100000000, -0.0005610500000000 ] - [ -0.0001354800000000, 0.0000689200000000, 0.0002950700000000 ] - [ -0.0002249300000000, -0.0002139400000000, 0.0001122100000000 ] - [ 0.0005635000000000, 0.0000945200000000, 0.0001944200000000 ]- atom: 31 displacement: [ 0.0050000000063568, -0.0086602540341743, 0.0000000000000000 ] forces: - [ -0.0075424700000000, 0.0110258200000000, 0.0092416400000000 ] - [ -0.0068301400000000, -0.0116351000000000, 0.0065779000000000 ] - [ -0.0006242200000000, 0.0007207700000000, 0.0016978900000000 ] - [ -0.0004030200000000, -0.0010996900000000, -0.0002794900000000 ] - [ 0.0000142300000000, 0.0000000400000000, 0.0000422400000000 ] - [ -0.0000014500000000, -0.0000155900000000, -0.0014313800000000 ] - [ -0.0007286800000000, 0.0007934800000000, -0.0007919000000000 ] - [ -0.0000036500000000, 0.0000019500000000, -0.0004055700000000 ] - [ -0.0000716400000000, 0.0000538300000000, 0.0000983500000000 ] - [ 0.0000015700000000, 0.0001514300000000, -0.0015255400000000 ] - [ -0.0000003300000000, -0.0000025700000000, -0.0009324000000000 ] - [ 0.0003076100000000, -0.0048835900000000, 0.0001048100000000 ] - [ 0.0095888200000000, -0.1038167200000000, 0.0754029000000000 ] - [ 0.0027800200000000, 0.0021975200000000, 0.0050893700000000 ] - [ -0.0057378200000000, 0.0074476300000000, 0.0118553900000000 ] - [ -0.0013906100000000, -0.0058419600000000, 0.0064726400000000 ] - [ 0.0027303900000000, 0.0006419000000000, 0.0037954500000000 ] - [ -0.0076826100000000, 0.0039453400000000, -0.0007993800000000 ] - [ 0.0003581500000000, -0.0002657200000000, -0.0010606600000000 ] - [ 0.0004947800000000, 0.0000311300000000, -0.0012205800000000 ] - [ -0.0005810000000000, 0.0000500500000000, -0.0011664300000000 ] - [ -0.0000384400000000, 0.0001969500000000, -0.0001868000000000 ] - [ -0.0001506500000000, -0.0001302000000000, -0.0001966100000000 ] - [ 0.0001890900000000, -0.0000626300000000, -0.0001908200000000 ] - [ 0.0001599900000000, -0.0004601000000000, -0.0011452200000000 ] - [ 0.0002876400000000, 0.0003610100000000, -0.0011448500000000 ] - [ -0.0004340300000000, 0.0000621400000000, -0.0011772800000000 ] - [ 0.0009243300000000, 0.0001406900000000, 0.0004942100000000 ] - [ -0.0012865300000000, 0.0007822200000000, -0.0000120700000000 ] - [ 0.0008251600000000, 0.0002614900000000, -0.0002605500000000 ] - [ 0.0104795100000000, 0.1330353100000000, -0.1219253700000000 ] - [ -0.0047215800000000, 0.0005783300000000, -0.0039535900000000 ] - [ 0.0018533300000000, -0.0147260100000000, -0.0073985400000000 ] - [ 0.0044444500000000, -0.0015181100000000, -0.0072451000000000 ] - [ -0.0021500600000000, -0.0014485200000000, -0.0036941600000000 ] - [ 0.0023346700000000, -0.0019438200000000, -0.0010664200000000 ] - [ -0.0044011000000000, 0.0127873300000000, 0.0109218000000000 ] - [ 0.0000521100000000, -0.0005524300000000, -0.0010773300000000 ] - [ 0.0004143800000000, 0.0000173100000000, -0.0026426700000000 ] - [ -0.0000096900000000, -0.0000262700000000, -0.0013216800000000 ] - [ 0.0002743500000000, -0.0000422400000000, -0.0011184200000000 ] - [ 0.0010583600000000, -0.0021333400000000, 0.0013295100000000 ] - [ 0.0068482900000000, 0.0136644100000000, -0.0119372900000000 ] - [ -0.0004144200000000, -0.0002059300000000, -0.0011959700000000 ] - [ -0.0004949400000000, -0.0027012700000000, -0.0029242600000000 ] - [ 0.0010025600000000, 0.0007971300000000, -0.0005206500000000 ] - [ -0.0003641300000000, 0.0003732300000000, 0.0000073900000000 ] - [ 0.0015431800000000, 0.0009928400000000, 0.0011190600000000 ] - [ -0.0086098200000000, -0.0300987600000000, 0.0266640800000000 ] - [ -0.0009407300000000, -0.0027458200000000, -0.0014526500000000 ] - [ 0.0040551200000000, -0.0022689100000000, -0.0012460100000000 ] - [ -0.0017883900000000, 0.0035187600000000, 0.0013287200000000 ] - [ -0.0016110100000000, -0.0013454600000000, 0.0002888600000000 ] - [ 0.0072960000000000, -0.0045088000000000, 0.0105367500000000 ] - [ 0.0001271600000000, -0.0004170300000000, 0.0006239700000000 ] - [ 0.0002422400000000, 0.0003787400000000, 0.0006835200000000 ] - [ -0.0004246700000000, 0.0000970100000000, 0.0006667700000000 ] - [ -0.0003083700000000, 0.0001661000000000, 0.0001037000000000 ] - [ 0.0000093200000000, -0.0003501500000000, 0.0001048400000000 ] - [ 0.0002978100000000, 0.0001845200000000, 0.0001054500000000 ] - [ -0.0001646000000000, 0.0002777300000000, 0.0003255300000000 ] - [ -0.0003755900000000, -0.0000717000000000, 0.0006747100000000 ] - [ 0.0004625800000000, -0.0000477500000000, 0.0005464300000000 ] - [ 0.0002871600000000, -0.0002138200000000, 0.0000723000000000 ] - [ 0.0000406600000000, 0.0003550300000000, 0.0000772400000000 ] - [ -0.0003279000000000, -0.0001434600000000, 0.0000776000000000 ] - [ -0.0000634700000000, 0.0001002200000000, -0.0002989600000000 ] - [ -0.0002946800000000, 0.0000816100000000, -0.0004619600000000 ] - [ 0.0003149200000000, -0.0000475500000000, -0.0002604600000000 ] - [ -0.0003345100000000, -0.0001778100000000, 0.0007576700000000 ] - [ 0.0003223300000000, -0.0002046900000000, 0.0007607100000000 ] - [ 0.0000155300000000, 0.0003779300000000, 0.0007561800000000 ] - [ 0.0002427000000000, -0.0001793700000000, -0.0001473100000000 ] - [ -0.0000759500000000, 0.0003325600000000, -0.0001442000000000 ] - [ -0.0001833800000000, -0.0001922000000000, -0.0001642600000000 ] - [ -0.0003640700000000, 0.0003547100000000, 0.0005575000000000 ] - [ -0.0001243300000000, -0.0004909000000000, 0.0005604400000000 ] - [ 0.0004906200000000, 0.0001396200000000, 0.0005580200000000 ] - [ 0.0001637500000000, -0.0003888700000000, 0.0006363800000000 ] - [ 0.0002731500000000, 0.0003268600000000, 0.0006543300000000 ] - [ -0.0004433500000000, 0.0000648000000000, 0.0006776300000000 ] - [ -0.0004692500000000, 0.0001265800000000, 0.0000510700000000 ] - [ 0.0002249000000000, -0.0004903100000000, 0.0001325800000000 ] - [ 0.0003124800000000, 0.0000649300000000, -0.0000347900000000 ] - [ -0.0000683100000000, 0.0004264700000000, 0.0005636700000000 ] - [ -0.0003289500000000, -0.0002684100000000, 0.0005577700000000 ] - [ 0.0003971200000000, -0.0001517400000000, 0.0005683300000000 ] - [ -0.0000652300000000, -0.0004660100000000, -0.0004691300000000 ] - [ 0.0006930400000000, 0.0000764600000000, -0.0006374700000000 ] - [ -0.0010148600000000, 0.0003774900000000, -0.0005486100000000 ] - [ -0.0000000600000000, 0.0002111400000000, -0.0003216000000000 ] - [ -0.0001741400000000, -0.0001084900000000, -0.0003183000000000 ] - [ 0.0001778000000000, -0.0000951300000000, -0.0003104600000000 ] - [ -0.0013151100000000, 0.0003202700000000, 0.0011203800000000 ] - [ 0.0010674000000000, -0.0006365100000000, 0.0011949500000000 ] - [ -0.0003301100000000, 0.0000813600000000, 0.0003566700000000 ] - [ 0.0002615500000000, -0.0000709900000000, -0.0001404600000000 ] - [ -0.0000511100000000, 0.0002692600000000, -0.0001542900000000 ] - [ -0.0002319400000000, -0.0001806200000000, -0.0001596400000000 ] - [ -0.0004935600000000, 0.0003684900000000, 0.0004441400000000 ] - [ 0.0001713400000000, -0.0005462300000000, 0.0006329200000000 ] - [ 0.0001269900000000, 0.0002293600000000, 0.0005471900000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0064313900000000, 0.0045263500000000, 0.0195378700000000 ] - [ -0.0062828100000000, -0.0068230900000000, 0.0124731200000000 ] - [ 0.0126119200000000, 0.0041745800000000, -0.0028852700000000 ] - [ 0.0005064000000000, -0.0010798100000000, -0.0031930300000000 ] - [ 0.0000274300000000, 0.0000327000000000, -0.0034204600000000 ] - [ 0.0000023600000000, -0.0000107000000000, -0.0048855100000000 ] - [ -0.0013699500000000, -0.0002838200000000, -0.0041450800000000 ] - [ -0.0000065900000000, 0.0000047500000000, -0.0037615800000000 ] - [ 0.0000119800000000, 0.0002209900000000, -0.0033535300000000 ] - [ 0.0001840700000000, 0.0002290200000000, -0.0048397200000000 ] - [ -0.0000053600000000, -0.0000086300000000, -0.0043051500000000 ] - [ -0.0029125600000000, -0.0148145600000000, -0.0038688100000000 ] - [ -0.0480052000000000, -0.1208508900000000, 0.2831434400000000 ] - [ 0.0034795000000000, -0.0025323200000000, 0.0210232100000000 ] - [ -0.0012393400000000, 0.0031012600000000, 0.0217280700000000 ] - [ 0.0028604600000000, -0.0120005500000000, -0.0009037000000000 ] - [ 0.0020715300000000, -0.0011758700000000, 0.0043500900000000 ] - [ -0.0160999700000000, 0.0085519700000000, 0.0030987400000000 ] - [ 0.0009205400000000, -0.0009353500000000, -0.0043591100000000 ] - [ 0.0006845900000000, 0.0005974200000000, -0.0046314300000000 ] - [ -0.0011523000000000, 0.0004108900000000, -0.0045690300000000 ] - [ 0.0002829500000000, -0.0004353100000000, -0.0035557600000000 ] - [ 0.0002337500000000, 0.0004589900000000, -0.0035725500000000 ] - [ -0.0005142500000000, -0.0000287000000000, -0.0035733400000000 ] - [ 0.0004787500000000, -0.0011112100000000, -0.0045121400000000 ] - [ 0.0006554100000000, 0.0009222500000000, -0.0045152300000000 ] - [ -0.0011448900000000, 0.0001225100000000, -0.0045859900000000 ] - [ 0.0016455200000000, -0.0017017900000000, -0.0037735600000000 ] - [ -0.0031143800000000, 0.0030107100000000, -0.0030820200000000 ] - [ 0.0008343200000000, 0.0022649800000000, -0.0030827000000000 ] - [ 0.0877063000000000, 0.1880479000000000, -0.3738028900000000 ] - [ -0.0118704800000000, -0.0014948100000000, -0.0150621700000000 ] - [ 0.0038296900000000, -0.0122946500000000, -0.0150723700000000 ] - [ -0.0024199400000000, 0.0071218900000000, -0.0027743800000000 ] - [ -0.0021442900000000, -0.0000967500000000, -0.0051480700000000 ] - [ 0.0037725200000000, -0.0031130100000000, -0.0051506800000000 ] - [ 0.0053497000000000, -0.0050706400000000, 0.0382814600000000 ] - [ 0.0033309400000000, 0.0000006200000000, -0.0059358000000000 ] - [ -0.0003731500000000, 0.0048120700000000, -0.0061318900000000 ] - [ 0.0009203400000000, 0.0016365800000000, 0.0011750700000000 ] - [ 0.0005009600000000, 0.0001585800000000, -0.0010829800000000 ] - [ 0.0027676200000000, -0.0036786700000000, 0.0022985400000000 ] - [ -0.0312957800000000, -0.0119946100000000, 0.0232476700000000 ] - [ -0.0034969400000000, 0.0045097900000000, -0.0051691600000000 ] - [ -0.0033971300000000, -0.0059265900000000, -0.0060128900000000 ] - [ -0.0023823400000000, 0.0018273400000000, 0.0011311200000000 ] - [ -0.0003355500000000, 0.0011674300000000, 0.0002116700000000 ] - [ 0.0028845700000000, 0.0007957600000000, 0.0009769700000000 ] - [ 0.0013934800000000, -0.0212302600000000, 0.0004126100000000 ] - [ -0.0012017300000000, -0.0010253200000000, -0.0052655200000000 ] - [ 0.0001560100000000, -0.0011145800000000, -0.0050615300000000 ] - [ -0.0077343000000000, 0.0078285700000000, 0.0081951200000000 ] - [ -0.0011513200000000, -0.0011198900000000, -0.0008140500000000 ] - [ 0.0170215100000000, -0.0117374300000000, 0.0180815100000000 ] - [ -0.0002980400000000, -0.0010057200000000, 0.0025092600000000 ] - [ 0.0009463000000000, 0.0003348100000000, 0.0025676100000000 ] - [ -0.0007393300000000, 0.0006611300000000, 0.0025732400000000 ] - [ -0.0006758800000000, -0.0003994300000000, 0.0019954600000000 ] - [ 0.0006875100000000, -0.0003869000000000, 0.0020043700000000 ] - [ -0.0000113800000000, 0.0007856400000000, 0.0020062700000000 ] - [ 0.0002372500000000, 0.0008855100000000, 0.0018875300000000 ] - [ -0.0009632900000000, 0.0001528700000000, 0.0021227400000000 ] - [ 0.0005455000000000, -0.0009433700000000, 0.0022787200000000 ] - [ 0.0008478200000000, 0.0003405100000000, 0.0017019100000000 ] - [ -0.0007200300000000, 0.0005636400000000, 0.0017089400000000 ] - [ -0.0001281100000000, -0.0009080100000000, 0.0017119300000000 ] - [ -0.0010905900000000, 0.0002657600000000, 0.0008739200000000 ] - [ 0.0001306500000000, -0.0005828700000000, 0.0005954000000000 ] - [ 0.0007431400000000, 0.0004462600000000, 0.0006780200000000 ] - [ -0.0011683300000000, -0.0000929800000000, 0.0018614600000000 ] - [ 0.0006655300000000, -0.0009691900000000, 0.0018648100000000 ] - [ 0.0005079900000000, 0.0010591500000000, 0.0018621500000000 ] - [ -0.0000553000000000, 0.0005382600000000, 0.0008718900000000 ] - [ -0.0004631900000000, -0.0002233200000000, 0.0009174900000000 ] - [ 0.0005279800000000, -0.0003589800000000, 0.0008667900000000 ] - [ -0.0006193900000000, 0.0010424000000000, 0.0016090300000000 ] - [ -0.0005927800000000, -0.0010545700000000, 0.0016119500000000 ] - [ 0.0012105300000000, 0.0000166400000000, 0.0016089500000000 ] - [ -0.0002297900000000, -0.0009432500000000, 0.0025075100000000 ] - [ 0.0009944300000000, 0.0002838200000000, 0.0025701100000000 ] - [ -0.0007578500000000, 0.0006585300000000, 0.0025631100000000 ] - [ -0.0009911300000000, -0.0005255300000000, 0.0021829000000000 ] - [ 0.0010641500000000, -0.0007551600000000, 0.0017973500000000 ] - [ -0.0000455000000000, 0.0002406400000000, 0.0018014300000000 ] - [ 0.0004810700000000, 0.0009777500000000, 0.0021758600000000 ] - [ -0.0010815600000000, -0.0000670700000000, 0.0021763800000000 ] - [ 0.0006047500000000, -0.0009163800000000, 0.0021998500000000 ] - [ -0.0001875400000000, 0.0012413400000000, 0.0023250500000000 ] - [ 0.0009747300000000, -0.0001249500000000, -0.0006567400000000 ] - [ -0.0009533400000000, -0.0026960400000000, 0.0025800600000000 ] - [ -0.0008209900000000, 0.0002955600000000, 0.0007449800000000 ] - [ 0.0001726300000000, -0.0008547800000000, 0.0007562200000000 ] - [ 0.0006583800000000, 0.0005717400000000, 0.0007634600000000 ] - [ -0.0029534200000000, 0.0011401900000000, 0.0028145700000000 ] - [ 0.0026460800000000, -0.0013151000000000, 0.0028791900000000 ] - [ -0.0003603700000000, -0.0003727800000000, 0.0005806200000000 ] - [ -0.0000227700000000, 0.0006392800000000, 0.0008981500000000 ] - [ -0.0005117600000000, -0.0003017400000000, 0.0008725700000000 ] - [ 0.0005109700000000, -0.0003165700000000, 0.0008834300000000 ] - [ -0.0008850800000000, 0.0017964600000000, 0.0015247000000000 ] - [ 0.0002164600000000, -0.0013153500000000, 0.0017816800000000 ] - [ 0.0009097300000000, -0.0003539700000000, 0.0014805400000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0064284700000000, -0.0045028500000000, -0.0180429600000000 ] - [ 0.0055372200000000, 0.0056708100000000, -0.0134690000000000 ] - [ -0.0126575400000000, -0.0041999500000000, 0.0023515000000000 ] - [ -0.0005016600000000, 0.0010777100000000, 0.0037383300000000 ] - [ -0.0000311100000000, -0.0000290200000000, 0.0049395400000000 ] - [ 0.0000017300000000, 0.0000079100000000, 0.0033963700000000 ] - [ 0.0013719000000000, 0.0002802600000000, 0.0036222200000000 ] - [ 0.0000067600000000, -0.0000054700000000, 0.0043092500000000 ] - [ -0.0000114400000000, -0.0002221900000000, 0.0048548600000000 ] - [ -0.0001856300000000, -0.0002366300000000, 0.0033552300000000 ] - [ 0.0000033600000000, 0.0000106800000000, 0.0037929700000000 ] - [ 0.0029267400000000, 0.0149824600000000, 0.0044195200000000 ] - [ 0.0525807500000000, 0.1309328600000000, -0.3017482600000000 ] - [ -0.0030729200000000, 0.0030787500000000, -0.0221169100000000 ] - [ 0.0005813300000000, -0.0030518100000000, -0.0227972000000000 ] - [ -0.0030950900000000, 0.0125915300000000, 0.0019026500000000 ] - [ -0.0025041900000000, 0.0006548100000000, -0.0033750800000000 ] - [ 0.0167901700000000, -0.0086577500000000, -0.0021028400000000 ] - [ -0.0007001400000000, 0.0002801300000000, 0.0034123400000000 ] - [ -0.0002318600000000, -0.0000808100000000, 0.0036825700000000 ] - [ 0.0004756000000000, -0.0002780600000000, 0.0036226700000000 ] - [ -0.0005134600000000, 0.0010746800000000, 0.0045338600000000 ] - [ -0.0006685700000000, -0.0009762000000000, 0.0045503800000000 ] - [ 0.0011828600000000, -0.0000873000000000, 0.0045489700000000 ] - [ -0.0002583400000000, 0.0004831100000000, 0.0035617200000000 ] - [ -0.0002251500000000, -0.0004120200000000, 0.0035661300000000 ] - [ 0.0004884400000000, -0.0000092100000000, 0.0036377000000000 ] - [ -0.0018770800000000, 0.0023700200000000, 0.0047159100000000 ] - [ 0.0026812800000000, -0.0035541900000000, 0.0040406300000000 ] - [ -0.0001646000000000, -0.0024108300000000, 0.0040198700000000 ] - [ -0.0912385800000000, -0.1988852700000000, 0.3924897700000000 ] - [ 0.0122166200000000, 0.0021980000000000, 0.0156000700000000 ] - [ -0.0045451000000000, 0.0122739100000000, 0.0155897700000000 ] - [ 0.0019699500000000, -0.0065159300000000, 0.0022186800000000 ] - [ 0.0018658500000000, -0.0005685500000000, 0.0046236100000000 ] - [ -0.0030585800000000, 0.0032032400000000, 0.0046182900000000 ] - [ -0.0060777700000000, 0.0059308200000000, -0.0391265000000000 ] - [ -0.0037387900000000, -0.0006348700000000, 0.0064796300000000 ] - [ 0.0011190200000000, -0.0048443100000000, 0.0066761200000000 ] - [ -0.0005685700000000, -0.0022694000000000, -0.0016824800000000 ] - [ -0.0001134100000000, 0.0004595400000000, 0.0005759700000000 ] - [ -0.0035002700000000, 0.0036870600000000, -0.0027975300000000 ] - [ 0.0322346200000000, 0.0125975400000000, -0.0246632500000000 ] - [ 0.0030407400000000, -0.0044555800000000, 0.0040917300000000 ] - [ 0.0035793200000000, 0.0055091300000000, 0.0049389200000000 ] - [ 0.0020589300000000, -0.0021927000000000, -0.0000241800000000 ] - [ 0.0008121000000000, -0.0012389100000000, 0.0008908200000000 ] - [ -0.0030486800000000, -0.0003429600000000, 0.0001180400000000 ] - [ -0.0007525000000000, 0.0209115700000000, -0.0009163800000000 ] - [ 0.0012750800000000, 0.0017672000000000, 0.0045513400000000 ] - [ -0.0008443400000000, 0.0008132600000000, 0.0043433900000000 ] - [ 0.0070208400000000, -0.0073364800000000, -0.0073435500000000 ] - [ 0.0010781300000000, 0.0003803400000000, 0.0015390300000000 ] - [ -0.0161850200000000, 0.0119106700000000, -0.0170120500000000 ] - [ 0.0007266600000000, 0.0004323100000000, -0.0020072900000000 ] - [ -0.0006664000000000, 0.0003252900000000, -0.0020627000000000 ] - [ 0.0000281700000000, -0.0007495500000000, -0.0020741900000000 ] - [ 0.0002439100000000, 0.0009773400000000, -0.0025193200000000 ] - [ -0.0009699300000000, -0.0002801500000000, -0.0025298700000000 ] - [ 0.0007298500000000, -0.0006967000000000, -0.0025298100000000 ] - [ -0.0005860000000000, -0.0002375600000000, -0.0013807600000000 ] - [ 0.0005698900000000, -0.0007699500000000, -0.0016111400000000 ] - [ 0.0001869900000000, 0.0009228900000000, -0.0017764200000000 ] - [ -0.0004996500000000, -0.0009925400000000, -0.0022196500000000 ] - [ 0.0011140000000000, 0.0000562500000000, -0.0022273600000000 ] - [ -0.0006082000000000, 0.0009279300000000, -0.0022208100000000 ] - [ 0.0014189000000000, 0.0001103300000000, -0.0019896300000000 ] - [ -0.0006197500000000, 0.0006868100000000, -0.0017147000000000 ] - [ -0.0005860300000000, -0.0009171100000000, -0.0017905300000000 ] - [ 0.0008479500000000, -0.0002835800000000, -0.0007517700000000 ] - [ -0.0001794600000000, 0.0008808300000000, -0.0007521800000000 ] - [ -0.0006724700000000, -0.0005965000000000, -0.0007553800000000 ] - [ 0.0006675800000000, -0.0009715300000000, -0.0016066600000000 ] - [ 0.0005377400000000, 0.0009689300000000, -0.0016568800000000 ] - [ -0.0012170100000000, 0.0000507800000000, -0.0016026500000000 ] - [ 0.0000197800000000, -0.0006089600000000, -0.0008947300000000 ] - [ 0.0005180300000000, 0.0003182600000000, -0.0008901600000000 ] - [ -0.0005289400000000, 0.0002829900000000, -0.0008903600000000 ] - [ 0.0006551100000000, 0.0003531700000000, -0.0019808700000000 ] - [ -0.0007033200000000, 0.0003843200000000, -0.0020430300000000 ] - [ 0.0000340900000000, -0.0007342400000000, -0.0020378800000000 ] - [ 0.0005689400000000, 0.0010998800000000, -0.0026943000000000 ] - [ -0.0013466600000000, 0.0000989700000000, -0.0023069400000000 ] - [ 0.0007561200000000, -0.0001530900000000, -0.0023055200000000 ] - [ -0.0008281500000000, -0.0003382300000000, -0.0016741300000000 ] - [ 0.0007004800000000, -0.0005540100000000, -0.0016794900000000 ] - [ 0.0001235400000000, 0.0009044400000000, -0.0017078100000000 ] - [ 0.0005414500000000, -0.0019017100000000, -0.0028407700000000 ] - [ -0.0005903500000000, 0.0007491300000000, 0.0001503300000000 ] - [ 0.0002131300000000, 0.0027281900000000, -0.0030914300000000 ] - [ 0.0011484200000000, 0.0000766100000000, -0.0018625200000000 ] - [ -0.0006553800000000, 0.0009482200000000, -0.0018694200000000 ] - [ -0.0004988600000000, -0.0010366700000000, -0.0018740600000000 ] - [ 0.0026471000000000, -0.0015219800000000, -0.0017156900000000 ] - [ -0.0021900800000000, 0.0012182800000000, -0.0017908500000000 ] - [ 0.0002122300000000, 0.0008482300000000, 0.0005358600000000 ] - [ 0.0006264800000000, -0.0010848700000000, -0.0016316500000000 ] - [ 0.0005991900000000, 0.0010500700000000, -0.0016106200000000 ] - [ -0.0012101200000000, 0.0000201300000000, -0.0016204400000000 ] - [ 0.0002838300000000, -0.0013776300000000, -0.0007960600000000 ] - [ -0.0002920000000000, 0.0005841700000000, -0.0010536900000000 ] - [ -0.0002281700000000, 0.0006630500000000, -0.0007462900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0040219700000000, -0.0047736800000000, -0.0000207400000000 ] - [ 0.0041755200000000, 0.0034861200000000, -0.0002663600000000 ] - [ -0.0153728000000000, -0.0032153100000000, 0.0123362500000000 ] - [ -0.0001443700000000, 0.0000080900000000, -0.0009840700000000 ] - [ 0.0000014800000000, 0.0000057400000000, -0.0004602300000000 ] - [ -0.0000041200000000, -0.0000023200000000, -0.0019676500000000 ] - [ 0.0000328300000000, 0.0000310000000000, -0.0014253100000000 ] - [ 0.0000116700000000, 0.0000050500000000, -0.0009227800000000 ] - [ -0.0013280700000000, 0.0000486300000000, -0.0003126300000000 ] - [ 0.0005896600000000, 0.0013134900000000, -0.0018041000000000 ] - [ 0.0000044800000000, -0.0000084400000000, -0.0014477900000000 ] - [ 0.0034622800000000, -0.0072910400000000, -0.0034391700000000 ] - [ 0.1791925800000000, 0.0558937700000000, 0.1306665100000000 ] - [ -0.0129021200000000, 0.0021054200000000, 0.0115969200000000 ] - [ -0.0028277600000000, -0.0025983100000000, 0.0027195000000000 ] - [ 0.0002316000000000, 0.0002730600000000, -0.0004929800000000 ] - [ -0.0009512600000000, -0.0009887000000000, -0.0009942600000000 ] - [ -0.0008516100000000, 0.0008706900000000, -0.0003628900000000 ] - [ 0.0002290100000000, -0.0005491200000000, -0.0016393200000000 ] - [ 0.0003902800000000, 0.0004599600000000, -0.0016882300000000 ] - [ -0.0006118700000000, 0.0000546700000000, -0.0016414000000000 ] - [ -0.0000261600000000, 0.0001015400000000, -0.0007203800000000 ] - [ -0.0000768000000000, -0.0000704900000000, -0.0007191700000000 ] - [ 0.0001042200000000, -0.0000267000000000, -0.0007286200000000 ] - [ 0.0001248000000000, -0.0008130700000000, -0.0015524800000000 ] - [ 0.0003141400000000, 0.0005360800000000, -0.0017241100000000 ] - [ -0.0002855600000000, -0.0000038300000000, -0.0016897900000000 ] - [ 0.0018483800000000, 0.0011690900000000, 0.0032767900000000 ] - [ -0.0045656800000000, 0.0088663300000000, -0.0033305000000000 ] - [ -0.0005590800000000, -0.0040653200000000, 0.0026603900000000 ] - [ -0.0087415600000000, -0.0005247400000000, 0.0059353500000000 ] - [ -0.0001333700000000, 0.0004335600000000, -0.0035288700000000 ] - [ -0.0000231100000000, -0.0005575600000000, -0.0012281500000000 ] - [ -0.0009285500000000, 0.0000961200000000, 0.0004867100000000 ] - [ 0.0007316100000000, 0.0004736900000000, 0.0013694600000000 ] - [ 0.0007046700000000, -0.0003807800000000, -0.0005377900000000 ] - [ -0.2171153000000000, -0.0773133100000000, -0.1707073400000000 ] - [ 0.0127501800000000, 0.0066497000000000, -0.0069321400000000 ] - [ -0.0014695400000000, 0.0015610300000000, -0.0028418100000000 ] - [ 0.0002363100000000, -0.0002446000000000, 0.0001054300000000 ] - [ -0.0000147900000000, 0.0005013600000000, 0.0004873800000000 ] - [ -0.0001288500000000, -0.0004382800000000, 0.0002962500000000 ] - [ 0.0423536900000000, 0.0105596500000000, 0.0171313500000000 ] - [ 0.0078706300000000, -0.0015890500000000, -0.0020505300000000 ] - [ 0.0020979500000000, 0.0019240600000000, -0.0009574400000000 ] - [ -0.0005007900000000, -0.0001664500000000, 0.0009362900000000 ] - [ 0.0004520600000000, -0.0000223000000000, 0.0010464700000000 ] - [ 0.0001982500000000, 0.0002586300000000, 0.0008699200000000 ] - [ -0.0067654600000000, 0.0116200900000000, 0.0106800800000000 ] - [ 0.0046840700000000, 0.0032887800000000, -0.0034643600000000 ] - [ -0.0007926400000000, 0.0001752200000000, -0.0017339900000000 ] - [ -0.0007845100000000, 0.0001931000000000, 0.0006015700000000 ] - [ 0.0003931200000000, 0.0000677500000000, 0.0003029100000000 ] - [ 0.0012822800000000, -0.0005629700000000, 0.0010881800000000 ] - [ 0.0000726200000000, -0.0004943900000000, 0.0009100800000000 ] - [ 0.0003930500000000, 0.0003132100000000, 0.0009252200000000 ] - [ -0.0004629700000000, 0.0001867000000000, 0.0009100800000000 ] - [ -0.0003417000000000, 0.0000883900000000, 0.0004168700000000 ] - [ 0.0000954900000000, -0.0003431200000000, 0.0004140600000000 ] - [ 0.0002466600000000, 0.0002525600000000, 0.0004179900000000 ] - [ 0.0000351100000000, 0.0005204200000000, 0.0008282500000000 ] - [ -0.0004636100000000, -0.0002256800000000, 0.0008546400000000 ] - [ 0.0004353600000000, -0.0002699300000000, 0.0008128100000000 ] - [ 0.0003648000000000, -0.0001260100000000, 0.0003123800000000 ] - [ -0.0000762900000000, 0.0003763400000000, 0.0003157200000000 ] - [ -0.0002940800000000, -0.0002564400000000, 0.0003205200000000 ] - [ -0.0001238100000000, 0.0002095600000000, -0.0001870900000000 ] - [ -0.0001338600000000, -0.0002069200000000, -0.0001860000000000 ] - [ 0.0002506000000000, 0.0000172100000000, -0.0001758700000000 ] - [ -0.0004285500000000, -0.0001587800000000, 0.0009388000000000 ] - [ 0.0003541200000000, -0.0002957000000000, 0.0009425800000000 ] - [ 0.0000767700000000, 0.0004503500000000, 0.0009395600000000 ] - [ 0.0002049500000000, 0.0000346400000000, -0.0000006000000000 ] - [ -0.0001409300000000, 0.0001545400000000, 0.0000018300000000 ] - [ -0.0000717000000000, -0.0001923400000000, -0.0000041300000000 ] - [ -0.0003828200000000, 0.0004608800000000, 0.0007249200000000 ] - [ -0.0002061700000000, -0.0005628600000000, 0.0007281400000000 ] - [ 0.0005924100000000, 0.0001000500000000, 0.0007274500000000 ] - [ 0.0001694900000000, -0.0003319300000000, 0.0006775900000000 ] - [ 0.0004138400000000, 0.0001643700000000, 0.0009879700000000 ] - [ -0.0006608700000000, 0.0001985200000000, 0.0010544100000000 ] - [ -0.0004894200000000, 0.0004122800000000, -0.0006212600000000 ] - [ 0.0020908500000000, -0.0016342500000000, 0.0023739300000000 ] - [ 0.0008148100000000, 0.0002921600000000, -0.0010381300000000 ] - [ 0.0000443600000000, 0.0005643400000000, 0.0008200400000000 ] - [ -0.0004547700000000, -0.0002366000000000, 0.0008235600000000 ] - [ 0.0003985200000000, -0.0002726100000000, 0.0008425300000000 ] - [ 0.0000302700000000, -0.0016841700000000, -0.0032531000000000 ] - [ 0.0029666000000000, -0.0010599900000000, -0.0010735800000000 ] - [ -0.0000923900000000, 0.0028238300000000, -0.0036354900000000 ] - [ -0.0000799500000000, 0.0002574100000000, -0.0002118800000000 ] - [ -0.0001032300000000, -0.0002657300000000, -0.0001679600000000 ] - [ 0.0001748300000000, -0.0000234200000000, -0.0001728900000000 ] - [ -0.0023921800000000, -0.0016231800000000, -0.0016286500000000 ] - [ 0.0074157300000000, -0.0043931400000000, 0.0096811300000000 ] - [ 0.0004689800000000, 0.0020165600000000, 0.0005954300000000 ] - [ 0.0002500100000000, 0.0002145900000000, 0.0000704000000000 ] - [ -0.0000521000000000, 0.0000704900000000, 0.0000296300000000 ] - [ -0.0002704600000000, -0.0001159000000000, -0.0001209500000000 ] - [ -0.0005540500000000, -0.0005402400000000, 0.0000300400000000 ] - [ -0.0003573300000000, -0.0025670600000000, 0.0018257700000000 ] - [ -0.0003109600000000, 0.0008759300000000, -0.0000530900000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040108700000000, 0.0047894000000000, 0.0015078600000000 ] - [ -0.0042122900000000, -0.0035167200000000, -0.0012228000000000 ] - [ 0.0152754200000000, 0.0031601700000000, -0.0127161300000000 ] - [ 0.0001467300000000, -0.0000095400000000, 0.0014971800000000 ] - [ -0.0000052800000000, -0.0000011000000000, 0.0019599200000000 ] - [ 0.0000075600000000, -0.0000020100000000, 0.0004659100000000 ] - [ -0.0000312200000000, -0.0000317100000000, 0.0009087400000000 ] - [ -0.0000120500000000, -0.0000060900000000, 0.0014379900000000 ] - [ 0.0013284100000000, -0.0000416200000000, 0.0018125100000000 ] - [ -0.0005838100000000, -0.0013187300000000, 0.0002936500000000 ] - [ -0.0000053600000000, 0.0000102000000000, 0.0009365700000000 ] - [ -0.0035048200000000, 0.0074664700000000, 0.0039869000000000 ] - [ -0.1740789500000000, -0.0530513500000000, -0.1240740800000000 ] - [ 0.0133431300000000, -0.0015410000000000, -0.0125509000000000 ] - [ 0.0021213700000000, 0.0026390100000000, -0.0036093300000000 ] - [ -0.0004741500000000, 0.0003792800000000, 0.0014500200000000 ] - [ 0.0005103100000000, 0.0004517800000000, 0.0019469700000000 ] - [ 0.0015576600000000, -0.0009898600000000, 0.0013131200000000 ] - [ -0.0000164200000000, -0.0001093400000000, 0.0006860800000000 ] - [ 0.0000696700000000, 0.0000495300000000, 0.0007336000000000 ] - [ -0.0000630400000000, 0.0000862500000000, 0.0006892500000000 ] - [ -0.0002029600000000, 0.0005379200000000, 0.0016840400000000 ] - [ -0.0003585600000000, -0.0004471600000000, 0.0016827700000000 ] - [ 0.0005652600000000, -0.0000905700000000, 0.0016918100000000 ] - [ 0.0000984200000000, 0.0001719100000000, 0.0005932200000000 ] - [ 0.0001223800000000, -0.0000209100000000, 0.0007646900000000 ] - [ -0.0003804500000000, 0.0001218300000000, 0.0007297400000000 ] - [ -0.0019776700000000, -0.0005197700000000, -0.0023256100000000 ] - [ 0.0040928800000000, -0.0093884600000000, 0.0042780100000000 ] - [ 0.0012325000000000, 0.0039251500000000, -0.0017115300000000 ] - [ 0.0089569300000000, -0.0000717300000000, -0.0055235900000000 ] - [ 0.0004088500000000, 0.0002104400000000, 0.0040601500000000 ] - [ -0.0006782400000000, 0.0004790000000000, 0.0017250800000000 ] - [ 0.0005071300000000, 0.0004879200000000, -0.0009857500000000 ] - [ -0.0010183900000000, -0.0011417800000000, -0.0018653200000000 ] - [ 0.0000107500000000, 0.0004594000000000, 0.0000429300000000 ] - [ 0.2112625200000000, 0.0741338800000000, 0.1630121300000000 ] - [ -0.0132282800000000, -0.0074201400000000, 0.0074497100000000 ] - [ 0.0021930400000000, -0.0014812600000000, 0.0032954300000000 ] - [ 0.0001139900000000, -0.0004061300000000, -0.0006161400000000 ] - [ 0.0004040300000000, 0.0001248700000000, -0.0009908800000000 ] - [ -0.0006132800000000, 0.0004570300000000, -0.0007974200000000 ] - [ -0.0405549300000000, -0.0100079800000000, -0.0177011700000000 ] - [ -0.0084026000000000, 0.0016692000000000, 0.0009262500000000 ] - [ -0.0019186300000000, -0.0023401900000000, -0.0001699100000000 ] - [ 0.0001952600000000, -0.0001928400000000, 0.0001835000000000 ] - [ 0.0000092800000000, -0.0000517500000000, 0.0000709500000000 ] - [ -0.0003655500000000, 0.0001759800000000, 0.0002430600000000 ] - [ 0.0071739000000000, -0.0118903900000000, -0.0113193700000000 ] - [ -0.0046217500000000, -0.0025789200000000, 0.0027200800000000 ] - [ 0.0001043400000000, -0.0004539600000000, 0.0009715100000000 ] - [ 0.0001824600000000, 0.0002356100000000, 0.0001516000000000 ] - [ -0.0004644900000000, -0.0008101400000000, 0.0004586800000000 ] - [ -0.0006001400000000, 0.0008725900000000, -0.0003388500000000 ] - [ 0.0003506500000000, -0.0000735100000000, -0.0004181700000000 ] - [ -0.0001129200000000, 0.0003399500000000, -0.0004259300000000 ] - [ -0.0002425400000000, -0.0002720100000000, -0.0004168800000000 ] - [ -0.0000871300000000, 0.0004837000000000, -0.0009137200000000 ] - [ -0.0003777600000000, -0.0003186400000000, -0.0009199700000000 ] - [ 0.0004661400000000, -0.0001682000000000, -0.0009202200000000 ] - [ -0.0003830300000000, 0.0001476100000000, -0.0003099400000000 ] - [ 0.0000518100000000, -0.0003998500000000, -0.0003304900000000 ] - [ 0.0003137000000000, 0.0002368900000000, -0.0002992400000000 ] - [ -0.0000224600000000, -0.0005462000000000, -0.0008335700000000 ] - [ 0.0004849100000000, 0.0002537600000000, -0.0008314900000000 ] - [ -0.0004582600000000, 0.0002884600000000, -0.0008311400000000 ] - [ 0.0004576600000000, 0.0001567400000000, -0.0009421600000000 ] - [ -0.0003511600000000, 0.0003183800000000, -0.0009477100000000 ] - [ -0.0001015200000000, -0.0004886800000000, -0.0009516700000000 ] - [ 0.0001227100000000, -0.0002104100000000, 0.0001871600000000 ] - [ 0.0001203400000000, 0.0002137900000000, 0.0001872400000000 ] - [ -0.0002415900000000, -0.0000025000000000, 0.0001842500000000 ] - [ 0.0003945400000000, -0.0004638300000000, -0.0007484200000000 ] - [ 0.0002149300000000, 0.0005775700000000, -0.0007564600000000 ] - [ -0.0006056800000000, -0.0001094500000000, -0.0007473400000000 ] - [ -0.0002149100000000, -0.0000212700000000, 0.0000198300000000 ] - [ 0.0001249600000000, -0.0001741800000000, 0.0000220200000000 ] - [ 0.0000909800000000, 0.0001944100000000, 0.0000204000000000 ] - [ 0.0002536600000000, -0.0002525000000000, -0.0001715700000000 ] - [ -0.0001255300000000, 0.0004985700000000, -0.0004804800000000 ] - [ -0.0000578100000000, -0.0002757000000000, -0.0005461600000000 ] - [ 0.0000497100000000, 0.0001519500000000, 0.0001311800000000 ] - [ -0.0023758400000000, 0.0009777500000000, -0.0028844300000000 ] - [ -0.0001007100000000, -0.0002118600000000, 0.0005286300000000 ] - [ -0.0003832800000000, 0.0001021500000000, -0.0002986300000000 ] - [ 0.0000472400000000, -0.0003914500000000, -0.0003081500000000 ] - [ 0.0003482200000000, 0.0002368900000000, -0.0003283100000000 ] - [ 0.0003110100000000, 0.0010138800000000, 0.0027239000000000 ] - [ -0.0025799500000000, 0.0016885900000000, 0.0005603700000000 ] - [ -0.0006543500000000, -0.0027940600000000, 0.0031222600000000 ] - [ 0.0004001500000000, 0.0001037400000000, -0.0009163600000000 ] - [ -0.0003669600000000, 0.0003614100000000, -0.0009583200000000 ] - [ -0.0000276200000000, -0.0004356600000000, -0.0009510900000000 ] - [ 0.0019939800000000, 0.0012608000000000, 0.0027699800000000 ] - [ -0.0070076200000000, 0.0042919700000000, -0.0086544900000000 ] - [ -0.0006072300000000, -0.0015373800000000, 0.0005336500000000 ] - [ 0.0003424800000000, -0.0006493000000000, -0.0008203300000000 ] - [ 0.0001371200000000, 0.0006631300000000, -0.0007877700000000 ] - [ -0.0004163000000000, -0.0001755400000000, -0.0006344100000000 ] - [ -0.0000619900000000, 0.0009739500000000, 0.0007204300000000 ] - [ 0.0003008000000000, 0.0018376800000000, -0.0010717900000000 ] - [ 0.0009764400000000, -0.0005631800000000, 0.0008027100000000 ]- atom: 37 displacement: [ -0.0050000000063568, 0.0086602540341743, 0.0000000000000000 ] forces: - [ 0.0069367800000000, -0.0069069600000000, -0.0043443900000000 ] - [ -0.0010656600000000, -0.0005118800000000, 0.0009212000000000 ] - [ 0.0040287500000000, 0.0011768600000000, -0.0032334700000000 ] - [ -0.0000369800000000, 0.0002333800000000, -0.0000935000000000 ] - [ -0.0000053400000000, 0.0000031200000000, 0.0003010900000000 ] - [ 0.0000009300000000, -0.0000015600000000, -0.0011592800000000 ] - [ 0.0002685900000000, -0.0000354800000000, -0.0007327500000000 ] - [ -0.0000012400000000, -0.0000193400000000, -0.0001541600000000 ] - [ 0.0005100300000000, 0.0006336000000000, 0.0001858300000000 ] - [ 0.0001247900000000, -0.0011069300000000, -0.0006745300000000 ] - [ 0.0000040300000000, 0.0000094800000000, -0.0006903900000000 ] - [ -0.0016258900000000, 0.0351271800000000, 0.0208035100000000 ] - [ -0.0476888000000000, 0.0582269900000000, -0.0119980200000000 ] - [ -0.0037182400000000, 0.0018428700000000, 0.0036083000000000 ] - [ 0.0015119500000000, -0.0084927700000000, 0.0099484600000000 ] - [ -0.0000104900000000, 0.0014658800000000, -0.0006835400000000 ] - [ -0.0018202200000000, -0.0001911000000000, -0.0015817200000000 ] - [ 0.0007386500000000, -0.0003140900000000, 0.0005887200000000 ] - [ 0.0000914500000000, -0.0004287600000000, -0.0008897600000000 ] - [ 0.0002581300000000, 0.0003946500000000, -0.0008801900000000 ] - [ -0.0004239700000000, 0.0000190900000000, -0.0008721000000000 ] - [ -0.0000687500000000, 0.0002288800000000, 0.0000656400000000 ] - [ -0.0001618200000000, -0.0001726300000000, 0.0000633500000000 ] - [ 0.0002353800000000, -0.0000482600000000, 0.0000678800000000 ] - [ 0.0002131400000000, -0.0004358600000000, -0.0009478200000000 ] - [ 0.0002582000000000, 0.0002500500000000, -0.0008418400000000 ] - [ -0.0006283500000000, 0.0002539100000000, -0.0007412200000000 ] - [ 0.0059878200000000, -0.0011754700000000, -0.0004580300000000 ] - [ 0.0014023300000000, 0.0018277400000000, 0.0023947600000000 ] - [ -0.0006902500000000, -0.0009365600000000, 0.0008838200000000 ] - [ 0.0028418400000000, -0.0136366400000000, -0.0074770500000000 ] - [ 0.0003931600000000, 0.0002076100000000, -0.0005569300000000 ] - [ -0.0004124900000000, 0.0002472800000000, -0.0018536500000000 ] - [ -0.0008273800000000, -0.0004929300000000, 0.0011224800000000 ] - [ 0.0015150600000000, 0.0003709800000000, 0.0029345800000000 ] - [ 0.0000744300000000, 0.0003167600000000, -0.0002252200000000 ] - [ 0.0421355300000000, -0.1049822300000000, -0.0233097700000000 ] - [ 0.0050871200000000, 0.0006630000000000, -0.0019889800000000 ] - [ -0.0031034900000000, 0.0163417400000000, -0.0061872500000000 ] - [ 0.0001884100000000, -0.0004468600000000, 0.0000295900000000 ] - [ 0.0000883100000000, 0.0004972700000000, 0.0006510300000000 ] - [ -0.0004799800000000, 0.0001715900000000, -0.0003438400000000 ] - [ -0.0163725800000000, -0.0148096600000000, -0.0080937400000000 ] - [ -0.0022580100000000, 0.0000336200000000, -0.0010082500000000 ] - [ 0.0001733100000000, 0.0010462700000000, -0.0016823800000000 ] - [ -0.0004884800000000, -0.0003336500000000, 0.0008742400000000 ] - [ 0.0006431200000000, -0.0004656500000000, 0.0009843800000000 ] - [ -0.0001775500000000, 0.0001516700000000, 0.0005077900000000 ] - [ 0.0203014900000000, 0.0270626300000000, 0.0289443000000000 ] - [ 0.0016054200000000, 0.0027580200000000, -0.0018125300000000 ] - [ -0.0054971600000000, 0.0029225800000000, -0.0029776600000000 ] - [ -0.0001014100000000, -0.0001936500000000, 0.0002927300000000 ] - [ 0.0008127400000000, 0.0000429400000000, 0.0004920000000000 ] - [ 0.0001655500000000, 0.0002968700000000, 0.0003804600000000 ] - [ 0.0002125000000000, -0.0002865900000000, 0.0004007500000000 ] - [ 0.0001590700000000, 0.0003140700000000, 0.0004084900000000 ] - [ -0.0003529200000000, -0.0000253200000000, 0.0004032600000000 ] - [ -0.0002758200000000, 0.0001915300000000, 0.0000370600000000 ] - [ -0.0000300300000000, -0.0003365900000000, 0.0000263900000000 ] - [ 0.0003064800000000, 0.0001405400000000, 0.0000284700000000 ] - [ -0.0000577400000000, 0.0004660100000000, 0.0005314800000000 ] - [ -0.0003386600000000, -0.0003339800000000, 0.0004837800000000 ] - [ 0.0004203100000000, -0.0001344600000000, 0.0004576100000000 ] - [ 0.0002117100000000, -0.0003090600000000, -0.0000960100000000 ] - [ 0.0001627000000000, 0.0003425100000000, -0.0000918600000000 ] - [ -0.0003766300000000, -0.0000380800000000, -0.0000869900000000 ] - [ 0.0000516800000000, 0.0002043500000000, -0.0004365200000000 ] - [ -0.0001682900000000, -0.0001292600000000, -0.0003887300000000 ] - [ 0.0001294000000000, -0.0000968000000000, -0.0004093100000000 ] - [ -0.0002382500000000, -0.0001803500000000, 0.0007021100000000 ] - [ 0.0002799400000000, -0.0001207300000000, 0.0007051700000000 ] - [ -0.0000344200000000, 0.0002969700000000, 0.0006996500000000 ] - [ 0.0002811000000000, -0.0001490600000000, -0.0002634800000000 ] - [ -0.0000013800000000, 0.0003010200000000, -0.0002695800000000 ] - [ -0.0002781400000000, -0.0001448900000000, -0.0002621400000000 ] - [ -0.0003604700000000, 0.0003680200000000, 0.0005548800000000 ] - [ -0.0001367400000000, -0.0004947700000000, 0.0005584100000000 ] - [ 0.0004994400000000, 0.0001249800000000, 0.0005573300000000 ] - [ 0.0001264800000000, -0.0002823800000000, 0.0004648100000000 ] - [ 0.0001413100000000, 0.0004355800000000, 0.0003614700000000 ] - [ -0.0002353100000000, -0.0001281200000000, 0.0001678100000000 ] - [ -0.0017628200000000, -0.0006255500000000, 0.0013722100000000 ] - [ -0.0006726700000000, -0.0007438700000000, -0.0007657500000000 ] - [ 0.0003838200000000, 0.0001648900000000, -0.0001908900000000 ] - [ -0.0000840900000000, 0.0004239600000000, 0.0004840400000000 ] - [ -0.0003164500000000, -0.0002757200000000, 0.0004670700000000 ] - [ 0.0004369600000000, -0.0001466000000000, 0.0004325300000000 ] - [ -0.0009393600000000, -0.0005540400000000, -0.0003467600000000 ] - [ -0.0006608900000000, 0.0001225700000000, -0.0008362900000000 ] - [ 0.0002208300000000, -0.0000837200000000, -0.0003350500000000 ] - [ -0.0000355000000000, 0.0002028100000000, -0.0003936600000000 ] - [ -0.0001876000000000, -0.0000384500000000, -0.0004216100000000 ] - [ 0.0001808600000000, -0.0001515200000000, -0.0004410800000000 ] - [ -0.0070651600000000, 0.0021389600000000, 0.0071761800000000 ] - [ 0.0001316400000000, -0.0016812000000000, -0.0004931000000000 ] - [ 0.0004431900000000, 0.0008748400000000, 0.0009902600000000 ] - [ 0.0002200000000000, -0.0001798600000000, -0.0002528900000000 ] - [ 0.0000434400000000, 0.0003910900000000, -0.0003370300000000 ] - [ -0.0001595400000000, -0.0002672900000000, -0.0002338500000000 ] - [ -0.0013234300000000, 0.0017354800000000, 0.0008231600000000 ] - [ -0.0007254600000000, -0.0002434100000000, -0.0008257700000000 ] - [ 0.0008429700000000, 0.0002558700000000, 0.0003317700000000 ]- atom: 37 displacement: [ 0.0050000000063568, -0.0086602540341743, 0.0000000000000000 ] forces: - [ -0.0069814900000000, 0.0069456500000000, 0.0058222900000000 ] - [ 0.0010125500000000, 0.0004255300000000, -0.0023912900000000 ] - [ -0.0039592900000000, -0.0011455800000000, 0.0026198500000000 ] - [ 0.0000413200000000, -0.0002340300000000, 0.0006357300000000 ] - [ 0.0000025900000000, 0.0000008200000000, 0.0011904500000000 ] - [ 0.0000035200000000, -0.0000037100000000, -0.0002989300000000 ] - [ -0.0002658000000000, 0.0000353200000000, 0.0002264200000000 ] - [ 0.0000009900000000, 0.0000183300000000, 0.0006950700000000 ] - [ -0.0005068000000000, -0.0006371300000000, 0.0013273700000000 ] - [ -0.0001289000000000, 0.0011018300000000, -0.0008066700000000 ] - [ -0.0000044700000000, -0.0000075700000000, 0.0001813600000000 ] - [ 0.0010833200000000, -0.0359989600000000, -0.0212952800000000 ] - [ 0.0464470800000000, -0.0593001200000000, 0.0095537500000000 ] - [ 0.0042416900000000, -0.0013883300000000, -0.0046477000000000 ] - [ -0.0021363000000000, 0.0086987500000000, -0.0110426900000000 ] - [ -0.0002229500000000, -0.0008216300000000, 0.0016501000000000 ] - [ 0.0013996000000000, -0.0003187000000000, 0.0025504400000000 ] - [ -0.0000437900000000, 0.0001830300000000, 0.0003749100000000 ] - [ 0.0001173300000000, -0.0002229100000000, -0.0000395800000000 ] - [ 0.0001955700000000, 0.0001080100000000, -0.0000498600000000 ] - [ -0.0002413500000000, 0.0001194600000000, -0.0000564700000000 ] - [ -0.0001455300000000, 0.0004014500000000, 0.0009187800000000 ] - [ -0.0002715500000000, -0.0003256200000000, 0.0009212500000000 ] - [ 0.0004173200000000, -0.0000764600000000, 0.0009171600000000 ] - [ 0.0000175000000000, -0.0001939000000000, 0.0000099600000000 ] - [ 0.0001693800000000, 0.0002680000000000, -0.0000949800000000 ] - [ -0.0000319600000000, -0.0001487900000000, -0.0001970600000000 ] - [ -0.0062847200000000, 0.0018243600000000, 0.0013730300000000 ] - [ -0.0018268900000000, -0.0024232600000000, -0.0014709500000000 ] - [ 0.0013714100000000, 0.0008412500000000, 0.0000370900000000 ] - [ -0.0024624600000000, 0.0131919900000000, 0.0078603900000000 ] - [ -0.0001887300000000, 0.0004759700000000, 0.0010296000000000 ] - [ -0.0002749800000000, -0.0003973000000000, 0.0023351800000000 ] - [ 0.0003627500000000, 0.0010253700000000, -0.0015811700000000 ] - [ -0.0017447400000000, -0.0010612400000000, -0.0033999100000000 ] - [ 0.0006261100000000, -0.0001715200000000, -0.0002346300000000 ] - [ -0.0409200800000000, 0.1068673500000000, 0.0262837900000000 ] - [ -0.0056584200000000, -0.0013393500000000, 0.0026144000000000 ] - [ 0.0040019200000000, -0.0167976700000000, 0.0068431900000000 ] - [ 0.0001347000000000, -0.0002476500000000, -0.0005795600000000 ] - [ 0.0003538100000000, 0.0001221100000000, -0.0012016500000000 ] - [ -0.0002876500000000, -0.0001008900000000, -0.0002045100000000 ] - [ 0.0168155200000000, 0.0153446300000000, 0.0070329600000000 ] - [ 0.0017492200000000, 0.0000465700000000, -0.0000745500000000 ] - [ -0.0000153200000000, -0.0015272000000000, 0.0006132900000000 ] - [ 0.0002229900000000, -0.0000500000000000, 0.0002040000000000 ] - [ -0.0001842700000000, 0.0004309900000000, 0.0000901700000000 ] - [ -0.0000237100000000, 0.0002649900000000, 0.0005639500000000 ] - [ -0.0193496800000000, -0.0271490400000000, -0.0294041800000000 ] - [ -0.0015155900000000, -0.0019737100000000, 0.0010748400000000 ] - [ 0.0047816000000000, -0.0032332700000000, 0.0022663400000000 ] - [ -0.0005398100000000, 0.0006985400000000, 0.0004760500000000 ] - [ -0.0009433100000000, -0.0008713500000000, 0.0002949000000000 ] - [ 0.0006006700000000, 0.0000197000000000, 0.0003807600000000 ] - [ 0.0002768200000000, -0.0002080100000000, 0.0000179600000000 ] - [ 0.0000255700000000, 0.0003590100000000, 0.0000230800000000 ] - [ -0.0003222200000000, -0.0001505600000000, 0.0000252000000000 ] - [ -0.0001920200000000, 0.0003454300000000, -0.0005074300000000 ] - [ -0.0002038100000000, -0.0003408100000000, -0.0005105300000000 ] - [ 0.0003963400000000, -0.0000057600000000, -0.0005083400000000 ] - [ -0.0002741400000000, 0.0002181200000000, -0.0000028500000000 ] - [ -0.0000956100000000, -0.0002907700000000, 0.0000473000000000 ] - [ 0.0003394000000000, 0.0000821300000000, 0.0000647200000000 ] - [ 0.0000967300000000, -0.0004038500000000, -0.0004719800000000 ] - [ 0.0002974500000000, 0.0002819300000000, -0.0004681700000000 ] - [ -0.0003936300000000, 0.0001162200000000, -0.0004671100000000 ] - [ 0.0002291600000000, 0.0001698000000000, -0.0006473100000000 ] - [ -0.0002989700000000, 0.0001865600000000, -0.0006996800000000 ] - [ 0.0000502800000000, -0.0003372100000000, -0.0006740100000000 ] - [ -0.0000540700000000, -0.0002120200000000, 0.0003913100000000 ] - [ 0.0002090000000000, 0.0000522800000000, 0.0003945200000000 ] - [ -0.0001492900000000, 0.0001540400000000, 0.0003930300000000 ] - [ 0.0003504100000000, -0.0003400400000000, -0.0004916700000000 ] - [ 0.0001107500000000, 0.0004899800000000, -0.0004936000000000 ] - [ -0.0004630000000000, -0.0001554800000000, -0.0004961600000000 ] - [ -0.0002883700000000, 0.0001485600000000, 0.0002172800000000 ] - [ 0.0000138800000000, -0.0003230300000000, 0.0002194600000000 ] - [ 0.0002758400000000, 0.0001737000000000, 0.0002181600000000 ] - [ 0.0003562600000000, -0.0002428500000000, -0.0000217600000000 ] - [ 0.0000655400000000, 0.0002468700000000, 0.0000789100000000 ] - [ -0.0004584700000000, -0.0000279900000000, 0.0002765200000000 ] - [ 0.0012960800000000, 0.0011399500000000, -0.0018161400000000 ] - [ 0.0004612000000000, 0.0000755500000000, 0.0003066600000000 ] - [ 0.0003055600000000, -0.0000038000000000, -0.0002541800000000 ] - [ -0.0002441600000000, 0.0002389300000000, 0.0000339600000000 ] - [ -0.0000955700000000, -0.0003398800000000, 0.0000465800000000 ] - [ 0.0003033300000000, 0.0001038100000000, 0.0000764100000000 ] - [ 0.0012835400000000, -0.0001014700000000, -0.0001529800000000 ] - [ 0.0010599700000000, 0.0004991900000000, 0.0003214500000000 ] - [ -0.0009648100000000, 0.0001127000000000, -0.0001645200000000 ] - [ 0.0002920000000000, 0.0001751300000000, -0.0006792500000000 ] - [ -0.0002642100000000, 0.0000671500000000, -0.0006508100000000 ] - [ 0.0000142500000000, -0.0002610100000000, -0.0006315300000000 ] - [ 0.0069274200000000, -0.0025277900000000, -0.0062373500000000 ] - [ 0.0002425400000000, 0.0016998800000000, 0.0014855600000000 ] - [ -0.0006385100000000, -0.0004788400000000, 0.0000733600000000 ] - [ 0.0004302000000000, -0.0003382900000000, -0.0005220100000000 ] - [ 0.0000827600000000, 0.0004307100000000, -0.0004434900000000 ] - [ -0.0006243700000000, -0.0000292700000000, -0.0005462500000000 ] - [ 0.0006917500000000, -0.0012312200000000, -0.0000645800000000 ] - [ 0.0006067900000000, -0.0005540300000000, 0.0015806900000000 ] - [ -0.0000755500000000, 0.0000432500000000, 0.0004344200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0068655200000000, -0.0079407500000000, 0.0002161200000000 ] - [ 0.0084545000000000, 0.0125766700000000, -0.0055483400000000 ] - [ -0.0058363800000000, -0.0006631000000000, 0.0128007800000000 ] - [ -0.0001563900000000, -0.0000757400000000, -0.0030849300000000 ] - [ 0.0000082800000000, 0.0000142900000000, -0.0028067400000000 ] - [ -0.0000081400000000, -0.0000009900000000, -0.0042913400000000 ] - [ -0.0000941900000000, -0.0000673700000000, -0.0037172600000000 ] - [ 0.0000023300000000, 0.0000009700000000, -0.0031826000000000 ] - [ -0.0007858400000000, 0.0011800700000000, -0.0026671600000000 ] - [ 0.0012384400000000, 0.0007556100000000, -0.0037567400000000 ] - [ -0.0000098800000000, -0.0000206900000000, -0.0037502000000000 ] - [ -0.0016807700000000, 0.0113614100000000, 0.0171644900000000 ] - [ 0.1234668300000000, 0.0696708900000000, 0.2216325400000000 ] - [ -0.0066741200000000, 0.0013382700000000, 0.0170611900000000 ] - [ -0.0012156400000000, -0.0041025400000000, 0.0145178200000000 ] - [ 0.0015512300000000, -0.0013437600000000, -0.0030107600000000 ] - [ -0.0012366300000000, -0.0010691500000000, -0.0024677500000000 ] - [ -0.0046236600000000, 0.0027320000000000, -0.0011776100000000 ] - [ 0.0004811000000000, -0.0009453200000000, -0.0039134300000000 ] - [ 0.0006528200000000, 0.0007938200000000, -0.0040395000000000 ] - [ -0.0010645700000000, 0.0001151400000000, -0.0039416500000000 ] - [ 0.0002268800000000, -0.0003172900000000, -0.0029722400000000 ] - [ 0.0001623900000000, 0.0003492000000000, -0.0029835900000000 ] - [ -0.0003833400000000, -0.0000307400000000, -0.0029882100000000 ] - [ 0.0003675000000000, -0.0013689600000000, -0.0038486700000000 ] - [ 0.0004555200000000, 0.0007232300000000, -0.0040142100000000 ] - [ -0.0008925900000000, 0.0002430900000000, -0.0039809700000000 ] - [ 0.0153318800000000, -0.0016138300000000, 0.0022557400000000 ] - [ -0.0070930600000000, 0.0117832200000000, -0.0017061300000000 ] - [ -0.0003239200000000, -0.0018712600000000, 0.0020766700000000 ] - [ 0.0210216200000000, -0.0008148000000000, 0.0396899900000000 ] - [ -0.0036292400000000, -0.0008090000000000, -0.0061536600000000 ] - [ 0.0009652600000000, -0.0034526600000000, -0.0059632600000000 ] - [ -0.0015390300000000, 0.0007756100000000, 0.0011580100000000 ] - [ 0.0011363800000000, 0.0007362000000000, 0.0022743300000000 ] - [ 0.0012365300000000, -0.0008090900000000, -0.0011041800000000 ] - [ -0.1716921900000000, -0.1262844400000000, -0.2855822000000000 ] - [ 0.0094052900000000, 0.0016711000000000, -0.0107502500000000 ] - [ -0.0019351300000000, 0.0096930800000000, -0.0107861700000000 ] - [ 0.0005379700000000, 0.0002249800000000, 0.0011865400000000 ] - [ -0.0002735000000000, 0.0006757700000000, 0.0013534500000000 ] - [ 0.0005513300000000, -0.0013823000000000, 0.0013611700000000 ] - [ 0.0096456500000000, 0.0020024200000000, -0.0136057000000000 ] - [ 0.0011041600000000, 0.0009448100000000, -0.0043854800000000 ] - [ 0.0004934500000000, 0.0001766900000000, -0.0037641600000000 ] - [ -0.0014915400000000, 0.0000977600000000, 0.0016329700000000 ] - [ 0.0007440100000000, -0.0002644700000000, 0.0016387400000000 ] - [ 0.0009315800000000, 0.0005702200000000, 0.0013579200000000 ] - [ 0.0134806200000000, 0.0234822400000000, 0.0100893900000000 ] - [ 0.0034149200000000, 0.0040314900000000, -0.0046933400000000 ] - [ -0.0041732100000000, 0.0018133500000000, -0.0045620300000000 ] - [ -0.0016265700000000, 0.0012714700000000, 0.0017355600000000 ] - [ 0.0004027500000000, -0.0001706200000000, 0.0004861800000000 ] - [ 0.0037451200000000, -0.0024600200000000, 0.0033219400000000 ] - [ -0.0001907800000000, -0.0008920500000000, 0.0022104400000000 ] - [ 0.0008636500000000, 0.0002959200000000, 0.0022426800000000 ] - [ -0.0006749600000000, 0.0006009000000000, 0.0022157500000000 ] - [ -0.0006024900000000, -0.0003007800000000, 0.0016946600000000 ] - [ 0.0005643100000000, -0.0003724100000000, 0.0016980100000000 ] - [ 0.0000374300000000, 0.0006742600000000, 0.0017011800000000 ] - [ 0.0003661100000000, 0.0008816100000000, 0.0018508800000000 ] - [ -0.0009299000000000, -0.0000776200000000, 0.0019101800000000 ] - [ 0.0005645900000000, -0.0007574700000000, 0.0018663800000000 ] - [ 0.0007497500000000, 0.0002320300000000, 0.0014160300000000 ] - [ -0.0005767300000000, 0.0005341200000000, 0.0014232200000000 ] - [ -0.0001763400000000, -0.0007679900000000, 0.0014274300000000 ] - [ -0.0007392600000000, 0.0002571800000000, 0.0005648600000000 ] - [ 0.0001116600000000, -0.0006912600000000, 0.0005390900000000 ] - [ 0.0005801000000000, 0.0004802300000000, 0.0005502300000000 ] - [ -0.0010048500000000, -0.0000890000000000, 0.0016840400000000 ] - [ 0.0005783900000000, -0.0008261100000000, 0.0016858800000000 ] - [ 0.0004269600000000, 0.0009108700000000, 0.0016839500000000 ] - [ 0.0000256700000000, 0.0004909400000000, 0.0006817800000000 ] - [ -0.0004533600000000, -0.0002222100000000, 0.0006969500000000 ] - [ 0.0004129600000000, -0.0002791400000000, 0.0006769000000000 ] - [ -0.0005561900000000, 0.0009087300000000, 0.0014452700000000 ] - [ -0.0005052300000000, -0.0009332100000000, 0.0014483500000000 ] - [ 0.0010666800000000, 0.0000247600000000, 0.0014473100000000 ] - [ -0.0001794800000000, -0.0006294000000000, 0.0019234800000000 ] - [ 0.0009511500000000, 0.0002362200000000, 0.0023175100000000 ] - [ -0.0008053700000000, 0.0004557600000000, 0.0021585800000000 ] - [ -0.0034626400000000, -0.0013125200000000, 0.0022989300000000 ] - [ 0.0023855500000000, -0.0021612300000000, 0.0025565200000000 ] - [ 0.0007505200000000, -0.0000557200000000, -0.0006815700000000 ] - [ 0.0003947600000000, 0.0009610200000000, 0.0018832100000000 ] - [ -0.0009454000000000, -0.0001046900000000, 0.0018976300000000 ] - [ 0.0005835300000000, -0.0008173500000000, 0.0019354600000000 ] - [ -0.0027907700000000, -0.0021480500000000, -0.0044665800000000 ] - [ 0.0036437100000000, -0.0015850700000000, -0.0031377200000000 ] - [ -0.0009433700000000, 0.0012685600000000, -0.0031323200000000 ] - [ -0.0006719600000000, 0.0003355400000000, 0.0005182000000000 ] - [ 0.0001395400000000, -0.0007120600000000, 0.0005709600000000 ] - [ 0.0005169700000000, 0.0003924500000000, 0.0005565600000000 ] - [ -0.0175201000000000, 0.0059769300000000, 0.0124432800000000 ] - [ 0.0108764500000000, -0.0056269100000000, 0.0107631200000000 ] - [ 0.0002542400000000, 0.0011190500000000, -0.0000811700000000 ] - [ -0.0000336000000000, 0.0007517500000000, 0.0008171600000000 ] - [ -0.0002733500000000, -0.0002164600000000, 0.0006106700000000 ] - [ 0.0003289300000000, -0.0003351000000000, 0.0006114200000000 ] - [ -0.0030273300000000, 0.0024729600000000, 0.0008068400000000 ] - [ 0.0006024600000000, -0.0028522600000000, 0.0022690800000000 ] - [ -0.0003549200000000, 0.0005781100000000, -0.0000118100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0068578800000000, 0.0079442400000000, 0.0013228400000000 ] - [ -0.0083582200000000, -0.0124559700000000, 0.0040255100000000 ] - [ 0.0058882500000000, 0.0006797900000000, -0.0134088700000000 ] - [ 0.0001580500000000, 0.0000720500000000, 0.0036129300000000 ] - [ -0.0000121100000000, -0.0000103700000000, 0.0043036100000000 ] - [ 0.0000114200000000, -0.0000035000000000, 0.0027982200000000 ] - [ 0.0000915600000000, 0.0000666200000000, 0.0031744700000000 ] - [ -0.0000018300000000, -0.0000023300000000, 0.0037100500000000 ] - [ 0.0007815600000000, -0.0011877200000000, 0.0041602100000000 ] - [ -0.0012405000000000, -0.0007573600000000, 0.0022513300000000 ] - [ 0.0000075400000000, 0.0000230800000000, 0.0032169900000000 ] - [ 0.0013960600000000, -0.0127101600000000, -0.0171757000000000 ] - [ -0.1145753800000000, -0.0659979800000000, -0.2144959900000000 ] - [ 0.0071263000000000, -0.0009105000000000, -0.0179751200000000 ] - [ 0.0005386800000000, 0.0042355100000000, -0.0153562700000000 ] - [ -0.0017278200000000, 0.0019651100000000, 0.0040016900000000 ] - [ 0.0007836500000000, 0.0005664300000000, 0.0034733400000000 ] - [ 0.0052374500000000, -0.0028527400000000, 0.0021733200000000 ] - [ -0.0002921300000000, 0.0002906100000000, 0.0029395700000000 ] - [ -0.0001820000000000, -0.0003065700000000, 0.0030618300000000 ] - [ 0.0004043200000000, 0.0000457500000000, 0.0029655700000000 ] - [ -0.0004270300000000, 0.0009718200000000, 0.0039541300000000 ] - [ -0.0006257900000000, -0.0008490500000000, 0.0039661600000000 ] - [ 0.0010487700000000, -0.0001187800000000, 0.0039706700000000 ] - [ -0.0001842000000000, 0.0007326400000000, 0.0028526600000000 ] - [ -0.0000011100000000, -0.0002408200000000, 0.0030190900000000 ] - [ 0.0002495600000000, -0.0000943200000000, 0.0029839700000000 ] - [ -0.0155700200000000, 0.0022636800000000, -0.0013402200000000 ] - [ 0.0066346600000000, -0.0122471900000000, 0.0026429100000000 ] - [ 0.0009752200000000, 0.0017165300000000, -0.0011422000000000 ] - [ -0.0199611800000000, 0.0001022100000000, -0.0377280000000000 ] - [ 0.0038848000000000, 0.0014799900000000, 0.0066509200000000 ] - [ -0.0016727400000000, 0.0033335500000000, 0.0064495500000000 ] - [ 0.0011011500000000, -0.0001752100000000, -0.0016950900000000 ] - [ -0.0014306800000000, -0.0014134100000000, -0.0028199500000000 ] - [ -0.0004975600000000, 0.0008825500000000, 0.0005590300000000 ] - [ 0.1620789500000000, 0.1236674600000000, 0.2778506500000000 ] - [ -0.0098057200000000, -0.0023118500000000, 0.0112846200000000 ] - [ 0.0026844200000000, -0.0096009500000000, 0.0112492000000000 ] - [ -0.0001845500000000, -0.0008961300000000, -0.0017050500000000 ] - [ 0.0006851700000000, -0.0000379900000000, -0.0018740800000000 ] - [ -0.0013043200000000, 0.0014001900000000, -0.0018670900000000 ] - [ -0.0094820700000000, -0.0016526900000000, 0.0122443300000000 ] - [ -0.0015880300000000, -0.0008060800000000, 0.0032633200000000 ] - [ -0.0003546700000000, -0.0006579800000000, 0.0026373900000000 ] - [ 0.0011227600000000, -0.0004640400000000, -0.0004945600000000 ] - [ -0.0002465100000000, 0.0001494500000000, -0.0005038300000000 ] - [ -0.0010691400000000, -0.0000783000000000, -0.0002266600000000 ] - [ -0.0126140500000000, -0.0235504300000000, -0.0109319100000000 ] - [ -0.0033545000000000, -0.0032786700000000, 0.0039334700000000 ] - [ 0.0034819000000000, -0.0021218600000000, 0.0037890000000000 ] - [ 0.0010101700000000, -0.0008397000000000, -0.0009876900000000 ] - [ -0.0004679600000000, -0.0005647200000000, 0.0002553600000000 ] - [ -0.0030362800000000, 0.0027452300000000, -0.0025470200000000 ] - [ 0.0006187600000000, 0.0003126300000000, -0.0016746800000000 ] - [ -0.0005756000000000, 0.0003684900000000, -0.0016989600000000 ] - [ -0.0000441000000000, -0.0006824600000000, -0.0016742700000000 ] - [ 0.0001618100000000, 0.0008779200000000, -0.0022119400000000 ] - [ -0.0008438000000000, -0.0003017200000000, -0.0022211600000000 ] - [ 0.0006847100000000, -0.0005798100000000, -0.0022208700000000 ] - [ -0.0007371300000000, -0.0002438800000000, -0.0013819100000000 ] - [ 0.0005580400000000, -0.0005550600000000, -0.0014381100000000 ] - [ 0.0001709600000000, 0.0007606200000000, -0.0014011400000000 ] - [ -0.0003912500000000, -0.0008891000000000, -0.0019152300000000 ] - [ 0.0009683400000000, 0.0001013200000000, -0.0019218400000000 ] - [ -0.0005705300000000, 0.0007805500000000, -0.0019182200000000 ] - [ 0.0010568100000000, 0.0001051200000000, -0.0016755500000000 ] - [ -0.0005866700000000, 0.0007963400000000, -0.0016547600000000 ] - [ -0.0004303400000000, -0.0009387300000000, -0.0016586400000000 ] - [ 0.0006802400000000, -0.0002704100000000, -0.0005676800000000 ] - [ -0.0001046300000000, 0.0007200500000000, -0.0005658000000000 ] - [ -0.0005708300000000, -0.0004512800000000, -0.0005696300000000 ] - [ 0.0005831000000000, -0.0009180400000000, -0.0014291200000000 ] - [ 0.0005187700000000, 0.0009614500000000, -0.0014502300000000 ] - [ -0.0010926200000000, -0.0000325900000000, -0.0014273400000000 ] - [ -0.0000436700000000, -0.0004977300000000, -0.0007119800000000 ] - [ 0.0004497200000000, 0.0002105600000000, -0.0007093700000000 ] - [ -0.0004041100000000, 0.0002834700000000, -0.0007101300000000 ] - [ 0.0006061300000000, 0.0000310400000000, -0.0013810100000000 ] - [ -0.0006517500000000, 0.0004362100000000, -0.0017760700000000 ] - [ 0.0000724300000000, -0.0005270000000000, -0.0016141300000000 ] - [ 0.0030480700000000, 0.0018899100000000, -0.0028382700000000 ] - [ -0.0026561300000000, 0.0014912200000000, -0.0030845600000000 ] - [ -0.0000392100000000, 0.0001552000000000, 0.0001618100000000 ] - [ -0.0007533200000000, -0.0002930500000000, -0.0013768100000000 ] - [ 0.0005433500000000, -0.0005367200000000, -0.0013940600000000 ] - [ 0.0001733000000000, 0.0007978900000000, -0.0014376200000000 ] - [ 0.0031721200000000, 0.0014940500000000, 0.0040012900000000 ] - [ -0.0032576700000000, 0.0022278500000000, 0.0026562800000000 ] - [ 0.0001934800000000, -0.0012567500000000, 0.0026582800000000 ] - [ 0.0010078400000000, 0.0000335700000000, -0.0016357400000000 ] - [ -0.0006233300000000, 0.0008099700000000, -0.0016874600000000 ] - [ -0.0003659600000000, -0.0008646700000000, -0.0016707100000000 ] - [ 0.0173694300000000, -0.0064272500000000, -0.0115128900000000 ] - [ -0.0105182500000000, 0.0055068200000000, -0.0097898400000000 ] - [ -0.0003951500000000, -0.0006265100000000, 0.0012168600000000 ] - [ 0.0006424600000000, -0.0011795600000000, -0.0015641700000000 ] - [ 0.0003429100000000, 0.0009601800000000, -0.0013650700000000 ] - [ -0.0010176300000000, 0.0000274400000000, -0.0013648400000000 ] - [ 0.0024456900000000, -0.0020645300000000, -0.0000723800000000 ] - [ -0.0006851000000000, 0.0021291900000000, -0.0015485600000000 ] - [ 0.0010339600000000, -0.0002713600000000, 0.0007556400000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0057944000000000, 0.0113841600000000, 0.0049289500000000 ] - [ -0.0057537700000000, -0.0139916800000000, 0.0047095500000000 ] - [ 0.0124082600000000, 0.0100122300000000, -0.0165075300000000 ] - [ -0.0003129200000000, -0.0001751600000000, 0.0015894700000000 ] - [ -0.0000053900000000, -0.0000117500000000, 0.0025769600000000 ] - [ 0.0000023800000000, -0.0000057100000000, 0.0010539100000000 ] - [ 0.0000600400000000, 0.0004191000000000, 0.0015539700000000 ] - [ 0.0000064700000000, 0.0000206600000000, 0.0020230100000000 ] - [ -0.0012339000000000, -0.0001476200000000, 0.0028937500000000 ] - [ 0.0004723100000000, 0.0016659700000000, 0.0008195000000000 ] - [ -0.0000071500000000, -0.0000178400000000, 0.0014803100000000 ] - [ -0.0002306800000000, -0.0153808600000000, -0.0128972000000000 ] - [ 0.3196517200000000, -0.0430787800000000, -0.0725765300000000 ] - [ -0.0080809000000000, 0.0173624500000000, -0.0085431300000000 ] - [ -0.0124412400000000, -0.0089751700000000, -0.0081912000000000 ] - [ -0.0022750400000000, 0.0025011100000000, 0.0041177900000000 ] - [ 0.0008668400000000, -0.0003916300000000, 0.0020277400000000 ] - [ 0.0041585400000000, -0.0014624200000000, -0.0002927500000000 ] - [ -0.0001185700000000, -0.0000013700000000, 0.0012553200000000 ] - [ 0.0001370400000000, -0.0000798000000000, 0.0012913600000000 ] - [ -0.0000360700000000, -0.0000076700000000, 0.0012711200000000 ] - [ -0.0002852900000000, 0.0006561800000000, 0.0022608700000000 ] - [ -0.0004203700000000, -0.0005739300000000, 0.0022638800000000 ] - [ 0.0007071300000000, -0.0000779200000000, 0.0022560900000000 ] - [ -0.0001930200000000, -0.0002335800000000, 0.0014507900000000 ] - [ -0.0000553800000000, -0.0000393700000000, 0.0011696900000000 ] - [ 0.0004209900000000, -0.0001049900000000, 0.0011257400000000 ] - [ 0.0148262400000000, 0.0038770600000000, 0.0100937100000000 ] - [ -0.0049409400000000, 0.0038191000000000, -0.0009313300000000 ] - [ -0.0019203000000000, -0.0068415000000000, 0.0048789500000000 ] - [ 0.0295919700000000, 0.0089030000000000, -0.0312225300000000 ] - [ 0.0063636400000000, -0.0005222700000000, 0.0069289300000000 ] - [ -0.0001809500000000, 0.0054196400000000, 0.0057491100000000 ] - [ 0.0013809800000000, -0.0001565500000000, -0.0024665700000000 ] - [ -0.0016558100000000, -0.0011342300000000, -0.0022201000000000 ] - [ -0.0003172200000000, 0.0001411900000000, 0.0010769500000000 ] - [ 0.0406575500000000, 0.0050883500000000, 0.0096428700000000 ] - [ 0.0037816900000000, -0.0013123700000000, -0.0003244600000000 ] - [ 0.0014039500000000, 0.0057465000000000, 0.0003279900000000 ] - [ -0.0001658700000000, -0.0009753200000000, -0.0015538400000000 ] - [ 0.0003157800000000, 0.0001843700000000, -0.0010273900000000 ] - [ -0.0010049300000000, 0.0004784100000000, -0.0006687500000000 ] - [ -0.4405346800000000, 0.0438855900000000, 0.1334274600000000 ] - [ 0.0197468500000000, -0.0156076100000000, 0.0047610000000000 ] - [ 0.0143932400000000, 0.0187013900000000, 0.0051808400000000 ] - [ 0.0016226400000000, -0.0005308700000000, -0.0002803300000000 ] - [ -0.0001669300000000, 0.0003338200000000, 0.0001836000000000 ] - [ -0.0007927300000000, 0.0000289800000000, 0.0005966400000000 ] - [ 0.0165088200000000, -0.0216895200000000, -0.0122093700000000 ] - [ 0.0004492100000000, -0.0056922800000000, 0.0023260300000000 ] - [ 0.0066623600000000, -0.0008434200000000, 0.0021423500000000 ] - [ 0.0014746300000000, -0.0011511300000000, -0.0017278400000000 ] - [ -0.0005239100000000, -0.0004295500000000, 0.0004184300000000 ] - [ -0.0024261200000000, 0.0016889800000000, -0.0010821900000000 ] - [ 0.0004047800000000, 0.0000102700000000, -0.0007380500000000 ] - [ -0.0002147100000000, 0.0003440500000000, -0.0007364900000000 ] - [ -0.0001890600000000, -0.0003300400000000, -0.0007394300000000 ] - [ 0.0000008600000000, 0.0005977600000000, -0.0012474700000000 ] - [ -0.0005205200000000, -0.0003007700000000, -0.0012544900000000 ] - [ 0.0005191800000000, -0.0002970200000000, -0.0012507400000000 ] - [ -0.0004310600000000, 0.0000195500000000, -0.0005907500000000 ] - [ 0.0001144900000000, -0.0004118900000000, -0.0005134400000000 ] - [ 0.0003284100000000, 0.0004215100000000, -0.0006018900000000 ] - [ -0.0001109700000000, -0.0006224400000000, -0.0011076100000000 ] - [ 0.0005904800000000, 0.0002081100000000, -0.0011037000000000 ] - [ -0.0004805500000000, 0.0004090300000000, -0.0011021800000000 ] - [ 0.0006630300000000, 0.0000983300000000, -0.0011708300000000 ] - [ -0.0004631400000000, 0.0004648300000000, -0.0011660300000000 ] - [ -0.0001512900000000, -0.0005477700000000, -0.0011019500000000 ] - [ 0.0002787600000000, -0.0002235700000000, 0.0000021300000000 ] - [ 0.0000507200000000, 0.0003488900000000, 0.0000039700000000 ] - [ -0.0003287900000000, -0.0001314400000000, 0.0000026400000000 ] - [ 0.0004275400000000, -0.0005637100000000, -0.0009155200000000 ] - [ 0.0002416800000000, 0.0006395200000000, -0.0009330200000000 ] - [ -0.0006797600000000, -0.0000748500000000, -0.0009203200000000 ] - [ -0.0001410900000000, -0.0001692500000000, -0.0001821800000000 ] - [ 0.0002170200000000, -0.0000387300000000, -0.0001786500000000 ] - [ -0.0000672600000000, 0.0002033600000000, -0.0001790100000000 ] - [ 0.0004930400000000, 0.0001197900000000, -0.0010106600000000 ] - [ -0.0001756000000000, 0.0001985900000000, -0.0006831300000000 ] - [ -0.0004165500000000, -0.0002930500000000, -0.0004946300000000 ] - [ -0.0017624200000000, 0.0007287100000000, -0.0030560600000000 ] - [ 0.0011961500000000, -0.0008167100000000, 0.0004152000000000 ] - [ 0.0012744200000000, 0.0003851900000000, -0.0025413600000000 ] - [ -0.0004601800000000, 0.0000749900000000, -0.0006295900000000 ] - [ 0.0002148700000000, -0.0004265000000000, -0.0006016000000000 ] - [ 0.0002187300000000, 0.0004001200000000, -0.0005558300000000 ] - [ -0.0020234300000000, -0.0097468900000000, -0.0177566500000000 ] - [ 0.0028605500000000, -0.0002238000000000, -0.0011581500000000 ] - [ -0.0018549300000000, 0.0093275000000000, -0.0103852000000000 ] - [ 0.0006622200000000, 0.0001737100000000, -0.0011799600000000 ] - [ -0.0003923100000000, 0.0004056900000000, -0.0011156200000000 ] - [ -0.0002484000000000, -0.0005819700000000, -0.0011074600000000 ] - [ -0.0067247900000000, 0.0002946100000000, 0.0025741100000000 ] - [ 0.0028333000000000, -0.0020263400000000, 0.0033723900000000 ] - [ 0.0012192600000000, 0.0029532700000000, 0.0008777700000000 ] - [ 0.0004723200000000, -0.0003896100000000, -0.0008527500000000 ] - [ 0.0003621600000000, 0.0005944500000000, -0.0009153100000000 ] - [ -0.0009462000000000, 0.0000472700000000, -0.0010626600000000 ] - [ -0.0020860300000000, -0.0025075500000000, -0.0013919500000000 ] - [ 0.0005455500000000, -0.0013057900000000, 0.0009748700000000 ] - [ -0.0015172400000000, 0.0018862200000000, -0.0011223400000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0058030300000000, -0.0113823200000000, -0.0034131300000000 ] - [ 0.0057682000000000, 0.0140510300000000, -0.0062361600000000 ] - [ -0.0104274100000000, -0.0090906600000000, 0.0140962900000000 ] - [ 0.0003157200000000, 0.0001733700000000, -0.0010638000000000 ] - [ 0.0000031300000000, 0.0000147400000000, -0.0010575600000000 ] - [ 0.0000036500000000, 0.0000013700000000, -0.0025682700000000 ] - [ -0.0000605100000000, -0.0004201000000000, -0.0020755900000000 ] - [ -0.0000056700000000, -0.0000207600000000, -0.0014993600000000 ] - [ 0.0012399800000000, 0.0001432100000000, -0.0013802000000000 ] - [ -0.0004782300000000, -0.0016770700000000, -0.0023486200000000 ] - [ 0.0000063400000000, 0.0000189800000000, -0.0020153200000000 ] - [ 0.0001729600000000, 0.0154954400000000, 0.0134955000000000 ] - [ -0.3427304700000000, 0.0479217900000000, 0.0784233400000000 ] - [ 0.0085699700000000, -0.0168401600000000, 0.0076007300000000 ] - [ 0.0117528900000000, 0.0090607000000000, 0.0073033600000000 ] - [ 0.0020187800000000, -0.0018929700000000, -0.0031684500000000 ] - [ -0.0012750000000000, -0.0001499600000000, -0.0010718900000000 ] - [ -0.0034959700000000, 0.0013897800000000, 0.0012571900000000 ] - [ 0.0003563900000000, -0.0006673100000000, -0.0022039100000000 ] - [ 0.0003173500000000, 0.0006141500000000, -0.0022406700000000 ] - [ -0.0006585400000000, 0.0001299800000000, -0.0022188000000000 ] - [ 0.0000492700000000, -0.0000242500000000, -0.0012995000000000 ] - [ -0.0000059000000000, 0.0000565200000000, -0.0013033200000000 ] - [ -0.0000407700000000, -0.0000307200000000, -0.0012956400000000 ] - [ 0.0004612100000000, -0.0003960600000000, -0.0024039400000000 ] - [ 0.0004668800000000, 0.0005925600000000, -0.0021236600000000 ] - [ -0.0011053700000000, 0.0001748700000000, -0.0020825700000000 ] - [ -0.0150218200000000, -0.0032402000000000, -0.0091950200000000 ] - [ 0.0045151500000000, -0.0043866800000000, 0.0018871200000000 ] - [ 0.0025975500000000, 0.0067903600000000, -0.0039861100000000 ] - [ -0.0295107000000000, -0.0095429200000000, 0.0323061300000000 ] - [ -0.0060932400000000, 0.0011607900000000, -0.0064568200000000 ] - [ -0.0005038500000000, -0.0054961200000000, -0.0052835200000000 ] - [ -0.0018018800000000, 0.0007222200000000, 0.0019933000000000 ] - [ 0.0013902700000000, 0.0004799300000000, 0.0017569600000000 ] - [ 0.0010201300000000, -0.0000546000000000, -0.0015636200000000 ] - [ -0.0422437100000000, -0.0044755100000000, -0.0094551200000000 ] - [ -0.0042138500000000, 0.0006525400000000, 0.0008482600000000 ] - [ -0.0006086200000000, -0.0057398600000000, 0.0001842100000000 ] - [ 0.0005070300000000, 0.0003013800000000, 0.0010257800000000 ] - [ 0.0001067200000000, 0.0004389300000000, 0.0004973100000000 ] - [ 0.0002493600000000, -0.0004413400000000, 0.0001493000000000 ] - [ 0.4635475700000000, -0.0501067500000000, -0.1399756600000000 ] - [ -0.0199744800000000, 0.0156205800000000, -0.0058515600000000 ] - [ -0.0141762200000000, -0.0189630700000000, -0.0062796400000000 ] - [ -0.0018921300000000, 0.0001666300000000, 0.0014115900000000 ] - [ 0.0006143900000000, -0.0003651300000000, 0.0009446200000000 ] - [ 0.0006031000000000, 0.0003776300000000, 0.0005272500000000 ] - [ -0.0159584700000000, 0.0214824800000000, 0.0115885100000000 ] - [ -0.0003710000000000, 0.0064292500000000, -0.0030988400000000 ] - [ -0.0073576100000000, 0.0005586600000000, -0.0029152200000000 ] - [ -0.0020767400000000, 0.0016263200000000, 0.0025023900000000 ] - [ 0.0004165200000000, -0.0003217500000000, 0.0003501600000000 ] - [ 0.0031564100000000, -0.0014232800000000, 0.0018546300000000 ] - [ 0.0000120600000000, -0.0005606900000000, 0.0011894000000000 ] - [ 0.0004846600000000, 0.0002957600000000, 0.0011948600000000 ] - [ -0.0004973200000000, 0.0002436900000000, 0.0011929600000000 ] - [ -0.0004162900000000, -0.0000394400000000, 0.0007788100000000 ] - [ 0.0002394600000000, -0.0003445300000000, 0.0007727000000000 ] - [ 0.0001778600000000, 0.0003759700000000, 0.0007698400000000 ] - [ 0.0000906700000000, 0.0006648200000000, 0.0011243800000000 ] - [ -0.0005419600000000, -0.0002135100000000, 0.0010532300000000 ] - [ 0.0004314500000000, -0.0004668600000000, 0.0011306900000000 ] - [ 0.0004382800000000, -0.0000713300000000, 0.0005606300000000 ] - [ -0.0001542700000000, 0.0004166200000000, 0.0005610700000000 ] - [ -0.0002830800000000, -0.0003520800000000, 0.0005666900000000 ] - [ -0.0003876000000000, 0.0002663300000000, 0.0000456800000000 ] - [ 0.0000086700000000, -0.0003958000000000, 0.0000347500000000 ] - [ 0.0003239900000000, 0.0001237000000000, -0.0000218900000000 ] - [ -0.0005660000000000, -0.0001485800000000, 0.0011357500000000 ] - [ 0.0004155200000000, -0.0004172700000000, 0.0011393100000000 ] - [ 0.0001569200000000, 0.0005670700000000, 0.0011347500000000 ] - [ 0.0001630700000000, 0.0001070800000000, 0.0001505300000000 ] - [ -0.0001434000000000, 0.0000968400000000, 0.0001621500000000 ] - [ -0.0000144100000000, -0.0002058300000000, 0.0001541000000000 ] - [ -0.0004425100000000, 0.0006430700000000, 0.0009398600000000 ] - [ -0.0003286400000000, -0.0007007900000000, 0.0009447500000000 ] - [ 0.0007707100000000, 0.0000632000000000, 0.0009406200000000 ] - [ -0.0000724400000000, -0.0006908500000000, 0.0014824700000000 ] - [ 0.0004523300000000, 0.0004546800000000, 0.0011565900000000 ] - [ -0.0002873800000000, 0.0002159300000000, 0.0009722300000000 ] - [ 0.0013440900000000, -0.0001606000000000, 0.0025821000000000 ] - [ -0.0014841900000000, 0.0001747300000000, -0.0008935400000000 ] - [ -0.0005805900000000, -0.0003137300000000, 0.0020979300000000 ] - [ 0.0001224500000000, 0.0005968200000000, 0.0011579600000000 ] - [ -0.0006262500000000, -0.0002081700000000, 0.0011212300000000 ] - [ 0.0005339000000000, -0.0004331500000000, 0.0010733400000000 ] - [ 0.0023538000000000, 0.0089830200000000, 0.0171140400000000 ] - [ -0.0024841700000000, 0.0008530400000000, 0.0006562400000000 ] - [ 0.0010454600000000, -0.0093581800000000, 0.0099385800000000 ] - [ -0.0004135300000000, 0.0001956700000000, 0.0000553100000000 ] - [ -0.0000523800000000, -0.0003701300000000, -0.0000071000000000 ] - [ 0.0004348100000000, 0.0001798900000000, -0.0000123600000000 ] - [ 0.0064509000000000, -0.0006535600000000, -0.0014327700000000 ] - [ -0.0023909000000000, 0.0019622800000000, -0.0022612000000000 ] - [ -0.0013927500000000, -0.0025470700000000, 0.0002538700000000 ] - [ 0.0001134000000000, -0.0000725400000000, 0.0001013100000000 ] - [ -0.0002572700000000, 0.0001431500000000, 0.0001609100000000 ] - [ 0.0002488800000000, -0.0003207100000000, 0.0003104200000000 ] - [ 0.0014838400000000, 0.0029505900000000, 0.0021557800000000 ] - [ -0.0006350700000000, 0.0005756700000000, -0.0002083500000000 ] - [ 0.0022134700000000, -0.0016008700000000, 0.0018969500000000 ]- atom: 43 displacement: [ -0.0050000000063568, 0.0086602540341743, 0.0000000000000000 ] forces: - [ 0.0069349800000000, -0.0129725200000000, -0.0075984700000000 ] - [ 0.0015732400000000, 0.0041735600000000, -0.0018084400000000 ] - [ 0.0073753500000000, 0.0048691900000000, -0.0029481900000000 ] - [ 0.0001494000000000, 0.0004025400000000, -0.0005380800000000 ] - [ -0.0000021300000000, 0.0000072800000000, -0.0003117500000000 ] - [ -0.0000002300000000, 0.0000051600000000, -0.0018156100000000 ] - [ 0.0002208000000000, -0.0002935300000000, -0.0013548000000000 ] - [ -0.0000011200000000, -0.0000196500000000, -0.0007813300000000 ] - [ 0.0005967500000000, 0.0008207100000000, -0.0004561000000000 ] - [ 0.0004052700000000, -0.0011488600000000, -0.0016425200000000 ] - [ -0.0000001400000000, 0.0000082700000000, -0.0012890100000000 ] - [ -0.0019851500000000, 0.0059249200000000, 0.0059869200000000 ] - [ -0.2149834200000000, 0.0881167500000000, 0.0489601200000000 ] - [ 0.0042645700000000, -0.0114821700000000, 0.0036669700000000 ] - [ 0.0050519500000000, -0.0024371100000000, 0.0049372700000000 ] - [ 0.0008685800000000, 0.0008380400000000, -0.0022354500000000 ] - [ -0.0017241700000000, -0.0002632500000000, -0.0021755900000000 ] - [ -0.0010403100000000, 0.0002227400000000, 0.0015151400000000 ] - [ 0.0001831400000000, -0.0005656600000000, -0.0015123300000000 ] - [ 0.0002738200000000, 0.0005468200000000, -0.0015022500000000 ] - [ -0.0005323000000000, 0.0000564100000000, -0.0014734700000000 ] - [ -0.0000131900000000, 0.0001314700000000, -0.0005621000000000 ] - [ -0.0001073600000000, -0.0000791800000000, -0.0005669900000000 ] - [ 0.0001247200000000, -0.0000488300000000, -0.0005633600000000 ] - [ 0.0003423900000000, -0.0004810100000000, -0.0016311700000000 ] - [ 0.0002032800000000, 0.0003529400000000, -0.0015110300000000 ] - [ -0.0008139900000000, 0.0002350800000000, -0.0013621100000000 ] - [ -0.0091170500000000, -0.0027841900000000, -0.0077324900000000 ] - [ 0.0020303400000000, -0.0016722300000000, 0.0009025200000000 ] - [ 0.0010688200000000, 0.0006000800000000, 0.0000066500000000 ] - [ -0.0019119700000000, -0.0112102900000000, 0.0054734100000000 ] - [ -0.0026957200000000, 0.0013343900000000, -0.0032225900000000 ] - [ -0.0006783500000000, -0.0011438700000000, -0.0019882400000000 ] - [ -0.0016028900000000, -0.0008328600000000, 0.0026103600000000 ] - [ 0.0016794100000000, 0.0005074700000000, 0.0027338500000000 ] - [ 0.0004079300000000, 0.0005272600000000, -0.0010087900000000 ] - [ -0.0120295800000000, -0.0120999300000000, -0.0029845000000000 ] - [ -0.0022822700000000, 0.0007868200000000, 0.0006683900000000 ] - [ 0.0013662700000000, 0.0024812600000000, -0.0011906200000000 ] - [ 0.0003637600000000, -0.0001467000000000, 0.0006473800000000 ] - [ -0.0000174800000000, 0.0005187600000000, 0.0007545300000000 ] - [ -0.0001806300000000, 0.0000401200000000, -0.0003149500000000 ] - [ 0.2723517400000000, -0.1050375800000000, -0.0713355200000000 ] - [ -0.0126173000000000, 0.0093554100000000, -0.0038675100000000 ] - [ -0.0017926000000000, -0.0033276400000000, -0.0030734900000000 ] - [ -0.0013675300000000, -0.0002689500000000, 0.0013405100000000 ] - [ 0.0007378600000000, -0.0005882100000000, 0.0011340100000000 ] - [ 0.0001395500000000, 0.0002506400000000, 0.0004266200000000 ] - [ -0.0405748400000000, 0.0302023000000000, 0.0214254800000000 ] - [ 0.0002034300000000, 0.0064891500000000, -0.0024206800000000 ] - [ -0.0061640500000000, 0.0019829900000000, -0.0021402600000000 ] - [ -0.0007217400000000, 0.0000663400000000, 0.0009873600000000 ] - [ 0.0007558200000000, 0.0000686600000000, 0.0005201000000000 ] - [ 0.0013438400000000, -0.0003210600000000, 0.0007938700000000 ] - [ 0.0000987600000000, -0.0004644300000000, 0.0008354800000000 ] - [ 0.0003691000000000, 0.0003039000000000, 0.0008310000000000 ] - [ -0.0004488700000000, 0.0001421000000000, 0.0008211800000000 ] - [ -0.0003235400000000, 0.0001125500000000, 0.0003287300000000 ] - [ 0.0000667900000000, -0.0003377500000000, 0.0003281000000000 ] - [ 0.0002594900000000, 0.0002250000000000, 0.0003273500000000 ] - [ 0.0000072800000000, 0.0005328700000000, 0.0008019200000000 ] - [ -0.0003753300000000, -0.0003013500000000, 0.0006947100000000 ] - [ 0.0003913200000000, -0.0002551300000000, 0.0007151100000000 ] - [ 0.0003437500000000, -0.0001574900000000, 0.0002469400000000 ] - [ -0.0000268400000000, 0.0003759600000000, 0.0002445000000000 ] - [ -0.0003113100000000, -0.0002220400000000, 0.0002514200000000 ] - [ -0.0001047600000000, 0.0002496100000000, -0.0002362000000000 ] - [ -0.0000933400000000, -0.0002462500000000, -0.0001917700000000 ] - [ 0.0001943100000000, -0.0000195900000000, -0.0002511600000000 ] - [ -0.0004216700000000, -0.0001624500000000, 0.0009086600000000 ] - [ 0.0003529200000000, -0.0002784000000000, 0.0009093600000000 ] - [ 0.0000650900000000, 0.0004424300000000, 0.0009047400000000 ] - [ 0.0002228200000000, 0.0000275700000000, -0.0000484800000000 ] - [ -0.0000998900000000, 0.0001698300000000, -0.0000473600000000 ] - [ -0.0001201600000000, -0.0001839400000000, -0.0000468700000000 ] - [ -0.0003693900000000, 0.0004269300000000, 0.0006879800000000 ] - [ -0.0001835400000000, -0.0005324900000000, 0.0006913500000000 ] - [ 0.0005544500000000, 0.0001050300000000, 0.0006885500000000 ] - [ -0.0000113900000000, -0.0004607800000000, 0.0009575500000000 ] - [ 0.0004259900000000, 0.0004400200000000, 0.0009279400000000 ] - [ -0.0003545000000000, 0.0000577900000000, 0.0006243000000000 ] - [ 0.0006551100000000, -0.0003781600000000, 0.0022900100000000 ] - [ -0.0008019600000000, -0.0002290800000000, -0.0005444800000000 ] - [ 0.0002516900000000, -0.0001021500000000, -0.0003631900000000 ] - [ -0.0000104300000000, 0.0004934100000000, 0.0007721300000000 ] - [ -0.0004069100000000, -0.0002396300000000, 0.0007585800000000 ] - [ 0.0004741200000000, -0.0002639300000000, 0.0007232900000000 ] - [ 0.0000336300000000, 0.0059344300000000, 0.0137715200000000 ] - [ -0.0008770500000000, 0.0003104000000000, 0.0000622500000000 ] - [ 0.0011191900000000, -0.0010514400000000, -0.0007666300000000 ] - [ -0.0001650900000000, 0.0002139900000000, -0.0002140300000000 ] - [ -0.0001245300000000, -0.0001539700000000, -0.0002377300000000 ] - [ 0.0002627300000000, -0.0000535300000000, -0.0002657700000000 ] - [ 0.0035266700000000, -0.0000962600000000, 0.0002826700000000 ] - [ -0.0008844000000000, 0.0007958800000000, -0.0006310200000000 ] - [ -0.0002485600000000, -0.0001524600000000, 0.0004518400000000 ] - [ 0.0001531100000000, -0.0000290000000000, -0.0000360700000000 ] - [ -0.0000246100000000, 0.0002651400000000, -0.0001260900000000 ] - [ 0.0000569200000000, -0.0003309600000000, 0.0000535800000000 ] - [ 0.0005481800000000, 0.0025523200000000, 0.0017770300000000 ] - [ -0.0004050600000000, 0.0000131100000000, 0.0000904300000000 ] - [ 0.0007002000000000, -0.0001858400000000, 0.0006749500000000 ]- atom: 43 displacement: [ 0.0050000000063568, -0.0086602540341743, 0.0000000000000000 ] forces: - [ -0.0068735200000000, 0.0128811200000000, 0.0090193800000000 ] - [ -0.0015865400000000, -0.0041960900000000, 0.0003237900000000 ] - [ -0.0074268300000000, -0.0049427400000000, 0.0025797100000000 ] - [ -0.0001459100000000, -0.0003996200000000, 0.0010536600000000 ] - [ -0.0000017800000000, -0.0000039400000000, 0.0018015000000000 ] - [ 0.0000053100000000, -0.0000103900000000, 0.0003082900000000 ] - [ -0.0002164100000000, 0.0002933200000000, 0.0008333800000000 ] - [ 0.0000011500000000, 0.0000192900000000, 0.0012834800000000 ] - [ -0.0005949400000000, -0.0008253400000000, 0.0019583500000000 ] - [ -0.0004088500000000, 0.0011478800000000, 0.0001284900000000 ] - [ -0.0000012900000000, -0.0000065600000000, 0.0007738000000000 ] - [ 0.0019700300000000, -0.0059373300000000, -0.0054689200000000 ] - [ 0.2050419100000000, -0.0882717100000000, -0.0467744700000000 ] - [ -0.0038352900000000, 0.0119844700000000, -0.0045723300000000 ] - [ -0.0056884900000000, 0.0025557100000000, -0.0058414000000000 ] - [ -0.0011091600000000, -0.0001655300000000, 0.0031638300000000 ] - [ 0.0012667700000000, -0.0002756300000000, 0.0030971300000000 ] - [ 0.0017399200000000, -0.0003399600000000, -0.0005772400000000 ] - [ 0.0000542300000000, -0.0000970300000000, 0.0005615600000000 ] - [ 0.0001771600000000, -0.0000112600000000, 0.0005514500000000 ] - [ -0.0001606100000000, 0.0000640300000000, 0.0005241900000000 ] - [ -0.0002238400000000, 0.0005310600000000, 0.0014965800000000 ] - [ -0.0003436000000000, -0.0004567000000000, 0.0015015100000000 ] - [ 0.0005686900000000, -0.0000721000000000, 0.0014966800000000 ] - [ -0.0001008300000000, -0.0001751400000000, 0.0006728200000000 ] - [ 0.0002428000000000, 0.0001918900000000, 0.0005521200000000 ] - [ 0.0001232900000000, -0.0001273500000000, 0.0004018500000000 ] - [ 0.0089227500000000, 0.0034332200000000, 0.0086666300000000 ] - [ -0.0024897300000000, 0.0011457400000000, 0.0000344700000000 ] - [ -0.0003786200000000, -0.0006830900000000, 0.0008991700000000 ] - [ 0.0024607100000000, 0.0104855500000000, -0.0050147700000000 ] - [ 0.0029962200000000, -0.0006743800000000, 0.0037263400000000 ] - [ -0.0000420800000000, 0.0010689900000000, 0.0024809500000000 ] - [ 0.0011712600000000, 0.0013948600000000, -0.0030849100000000 ] - [ -0.0019412800000000, -0.0011622300000000, -0.0031994200000000 ] - [ 0.0003070700000000, -0.0004525800000000, 0.0005031600000000 ] - [ 0.0116137300000000, 0.0125413900000000, 0.0034018200000000 ] - [ 0.0019143900000000, -0.0014235000000000, -0.0001899700000000 ] - [ -0.0006515400000000, -0.0025004100000000, 0.0016643600000000 ] - [ 0.0000010800000000, -0.0004798600000000, -0.0011276100000000 ] - [ 0.0003792100000000, 0.0001057700000000, -0.0012266900000000 ] - [ -0.0005442200000000, -0.0000455600000000, -0.0001576000000000 ] - [ -0.2608809300000000, 0.1045238400000000, 0.0666492900000000 ] - [ 0.0122554400000000, -0.0092838000000000, 0.0027570300000000 ] - [ 0.0019108000000000, 0.0028377500000000, 0.0019345700000000 ] - [ 0.0010260000000000, -0.0001036100000000, -0.0001907800000000 ] - [ -0.0002488900000000, 0.0004902800000000, 0.0000095200000000 ] - [ -0.0003009500000000, 0.0002177200000000, 0.0007091200000000 ] - [ 0.0399812700000000, -0.0295407500000000, -0.0216111600000000 ] - [ -0.0001003300000000, -0.0057336700000000, 0.0016592800000000 ] - [ 0.0054293900000000, -0.0022702000000000, 0.0013731200000000 ] - [ 0.0001432600000000, 0.0003322300000000, -0.0002548500000000 ] - [ -0.0008103500000000, -0.0007765300000000, 0.0002231800000000 ] - [ -0.0006860600000000, 0.0006200100000000, -0.0000574000000000 ] - [ 0.0003174900000000, -0.0001195300000000, -0.0003319600000000 ] - [ -0.0000711300000000, 0.0003524900000000, -0.0003215000000000 ] - [ -0.0002671100000000, -0.0002128400000000, -0.0003149300000000 ] - [ -0.0001037000000000, 0.0004504600000000, -0.0008104800000000 ] - [ -0.0003381700000000, -0.0003177900000000, -0.0008138500000000 ] - [ 0.0004435700000000, -0.0001329800000000, -0.0008109400000000 ] - [ -0.0003693400000000, 0.0001153000000000, -0.0003003800000000 ] - [ -0.0000102900000000, -0.0003259100000000, -0.0001894200000000 ] - [ 0.0003467500000000, 0.0002446300000000, -0.0002193400000000 ] - [ 0.0000173100000000, -0.0004840700000000, -0.0007411200000000 ] - [ 0.0004078300000000, 0.0002496900000000, -0.0007396400000000 ] - [ -0.0004224200000000, 0.0002269400000000, -0.0007364400000000 ] - [ 0.0004550700000000, 0.0001302100000000, -0.0009128100000000 ] - [ -0.0004083900000000, 0.0003660300000000, -0.0009610300000000 ] - [ -0.0000420000000000, -0.0004690000000000, -0.0008949600000000 ] - [ 0.0000803300000000, -0.0002077600000000, 0.0002366000000000 ] - [ 0.0001371600000000, 0.0001681200000000, 0.0002376200000000 ] - [ -0.0002139000000000, 0.0000353900000000, 0.0002371900000000 ] - [ 0.0003746000000000, -0.0004425100000000, -0.0006946800000000 ] - [ 0.0001677500000000, 0.0005556900000000, -0.0007017600000000 ] - [ -0.0005426600000000, -0.0001234600000000, -0.0006995300000000 ] - [ -0.0002129500000000, -0.0000170700000000, 0.0000441400000000 ] - [ 0.0001191200000000, -0.0001772000000000, 0.0000458200000000 ] - [ 0.0000990100000000, 0.0001913900000000, 0.0000466500000000 ] - [ 0.0004202100000000, -0.0001410600000000, -0.0004320900000000 ] - [ -0.0001170400000000, 0.0002185800000000, -0.0004030200000000 ] - [ -0.0003694000000000, -0.0001131900000000, -0.0000994200000000 ] - [ -0.0010711500000000, 0.0009662100000000, -0.0028078900000000 ] - [ 0.0005082200000000, -0.0004233100000000, 0.0000326100000000 ] - [ 0.0004566700000000, 0.0001674600000000, -0.0001324500000000 ] - [ -0.0003501900000000, 0.0001515500000000, -0.0002680300000000 ] - [ 0.0000305400000000, -0.0003954700000000, -0.0002635200000000 ] - [ 0.0002635000000000, 0.0002596700000000, -0.0002275500000000 ] - [ 0.0003452000000000, -0.0066409700000000, -0.0144001800000000 ] - [ 0.0012725700000000, 0.0003170000000000, -0.0005723000000000 ] - [ -0.0018625100000000, 0.0010228300000000, 0.0003050100000000 ] - [ 0.0005031200000000, 0.0001605000000000, -0.0009311600000000 ] - [ -0.0003656100000000, 0.0002562600000000, -0.0009054300000000 ] - [ -0.0001087200000000, -0.0004215900000000, -0.0008729300000000 ] - [ -0.0038703800000000, -0.0002728000000000, 0.0008576200000000 ] - [ 0.0013744500000000, -0.0009032600000000, 0.0017714400000000 ] - [ 0.0000913000000000, 0.0006131900000000, 0.0006845100000000 ] - [ 0.0004298600000000, -0.0003712400000000, -0.0006962400000000 ] - [ 0.0000820800000000, 0.0004414400000000, -0.0006114000000000 ] - [ -0.0007067300000000, 0.0000310500000000, -0.0007895300000000 ] - [ -0.0011356100000000, -0.0021546800000000, -0.0010438800000000 ] - [ 0.0003449000000000, -0.0007204900000000, 0.0006535400000000 ] - [ -0.0000401900000000, 0.0004746000000000, 0.0000730000000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0020616000000000, -0.0037487500000000, 0.0009409800000000 ] - [ 0.0048307600000000, 0.0107655300000000, -0.0051968600000000 ] - [ -0.0173477600000000, -0.0099441500000000, 0.0235221200000000 ] - [ 0.0000129100000000, -0.0001192800000000, -0.0020752400000000 ] - [ 0.0000024000000000, 0.0000127800000000, -0.0016264300000000 ] - [ -0.0000005800000000, -0.0000030800000000, -0.0031238700000000 ] - [ -0.0001441700000000, -0.0001242800000000, -0.0025298200000000 ] - [ -0.0000094400000000, -0.0000063100000000, -0.0020496700000000 ] - [ 0.0008446500000000, 0.0000938700000000, -0.0017944000000000 ] - [ -0.0002718300000000, -0.0008590400000000, -0.0028404300000000 ] - [ -0.0000011300000000, 0.0000045500000000, -0.0025649500000000 ] - [ -0.0016854200000000, -0.0015475200000000, 0.0045972100000000 ] - [ -0.0719420900000000, 0.0116881100000000, 0.0898877900000000 ] - [ -0.0002526000000000, -0.0050399900000000, 0.0096517500000000 ] - [ 0.0028506300000000, 0.0012801900000000, 0.0083435600000000 ] - [ 0.0008776400000000, -0.0020890800000000, -0.0017437700000000 ] - [ -0.0003747900000000, -0.0010126500000000, -0.0008715000000000 ] - [ -0.0020244700000000, 0.0017428600000000, -0.0009798400000000 ] - [ 0.0003629600000000, -0.0007497600000000, -0.0027787900000000 ] - [ 0.0005019800000000, 0.0006011300000000, -0.0028484700000000 ] - [ -0.0008000400000000, 0.0001716000000000, -0.0028237400000000 ] - [ 0.0001291000000000, -0.0001101300000000, -0.0018270500000000 ] - [ 0.0000318800000000, 0.0001650900000000, -0.0018306900000000 ] - [ -0.0001582800000000, -0.0000542100000000, -0.0018257500000000 ] - [ 0.0003916700000000, -0.0006255300000000, -0.0028809100000000 ] - [ 0.0005705000000000, 0.0006477800000000, -0.0027032800000000 ] - [ -0.0010540400000000, 0.0001890000000000, -0.0027581600000000 ] - [ -0.0062635100000000, -0.0033072000000000, -0.0067303400000000 ] - [ 0.0001574900000000, -0.0002379400000000, 0.0007059500000000 ] - [ 0.0013406300000000, 0.0052815700000000, -0.0029072700000000 ] - [ -0.0426386900000000, -0.0116272000000000, 0.0244670100000000 ] - [ -0.0040554100000000, 0.0000124800000000, -0.0052310900000000 ] - [ 0.0002908900000000, -0.0033571800000000, -0.0043788200000000 ] - [ -0.0008903000000000, 0.0011522100000000, 0.0003068800000000 ] - [ 0.0000557700000000, 0.0001931800000000, 0.0001608100000000 ] - [ 0.0009105100000000, -0.0006653400000000, -0.0006020100000000 ] - [ 0.0173159700000000, 0.0016441100000000, -0.0126347600000000 ] - [ 0.0013566300000000, 0.0001089100000000, -0.0029617900000000 ] - [ -0.0000810700000000, 0.0019986500000000, -0.0035794100000000 ] - [ 0.0005468800000000, 0.0002588500000000, 0.0007846800000000 ] - [ -0.0000692800000000, 0.0005136100000000, 0.0005144800000000 ] - [ 0.0000640500000000, -0.0007987400000000, 0.0007985200000000 ] - [ 0.1365838200000000, -0.0007842500000000, -0.1236634500000000 ] - [ -0.0034283300000000, 0.0047848500000000, -0.0046417000000000 ] - [ -0.0032255500000000, -0.0044307900000000, -0.0046447000000000 ] - [ -0.0010432900000000, 0.0001985400000000, 0.0012359600000000 ] - [ 0.0003739000000000, 0.0000338900000000, 0.0011702400000000 ] - [ 0.0004883000000000, 0.0003828400000000, 0.0011695800000000 ] - [ -0.0118869600000000, 0.0089549100000000, -0.0077474000000000 ] - [ 0.0011337200000000, 0.0027370700000000, -0.0028941900000000 ] - [ -0.0033260800000000, 0.0004214500000000, -0.0025739900000000 ] - [ -0.0016906900000000, 0.0016657300000000, 0.0021054600000000 ] - [ 0.0000341800000000, -0.0003523100000000, 0.0003496000000000 ] - [ 0.0021735700000000, -0.0010370000000000, 0.0016044100000000 ] - [ -0.0000578900000000, -0.0006942800000000, 0.0015669300000000 ] - [ 0.0006232800000000, 0.0003103400000000, 0.0015801900000000 ] - [ -0.0005744600000000, 0.0003796900000000, 0.0015749300000000 ] - [ -0.0004738200000000, -0.0001070300000000, 0.0010419100000000 ] - [ 0.0003308700000000, -0.0003589900000000, 0.0010424600000000 ] - [ 0.0001451600000000, 0.0004642700000000, 0.0010395600000000 ] - [ 0.0001770500000000, 0.0007077500000000, 0.0013256100000000 ] - [ -0.0006952900000000, -0.0001494100000000, 0.0013639800000000 ] - [ 0.0004954200000000, -0.0005375100000000, 0.0013729100000000 ] - [ 0.0005547300000000, 0.0000415900000000, 0.0008567500000000 ] - [ -0.0003110200000000, 0.0004603900000000, 0.0008583900000000 ] - [ -0.0002417700000000, -0.0005067200000000, 0.0008633000000000 ] - [ -0.0004427300000000, 0.0002409600000000, 0.0002021000000000 ] - [ -0.0000030900000000, -0.0004263800000000, 0.0001717700000000 ] - [ 0.0004032700000000, 0.0002042600000000, 0.0001696500000000 ] - [ -0.0007359200000000, -0.0001240700000000, 0.0013056600000000 ] - [ 0.0004762800000000, -0.0005745900000000, 0.0013072400000000 ] - [ 0.0002594800000000, 0.0006972200000000, 0.0013038100000000 ] - [ 0.0001165300000000, 0.0002597700000000, 0.0003382300000000 ] - [ -0.0002861000000000, -0.0000225100000000, 0.0003504100000000 ] - [ 0.0001623700000000, -0.0002458100000000, 0.0003402600000000 ] - [ -0.0004699600000000, 0.0006814700000000, 0.0010795700000000 ] - [ -0.0003504100000000, -0.0007440800000000, 0.0010826700000000 ] - [ 0.0008244600000000, 0.0000666400000000, 0.0010795000000000 ] - [ -0.0000966600000000, -0.0007420500000000, 0.0016878000000000 ] - [ 0.0005945800000000, 0.0003884800000000, 0.0014964900000000 ] - [ -0.0004364300000000, 0.0003294000000000, 0.0014142900000000 ] - [ 0.0001510500000000, -0.0001711000000000, 0.0019999400000000 ] - [ -0.0004580200000000, -0.0003488200000000, -0.0002339900000000 ] - [ -0.0002904500000000, -0.0002361600000000, 0.0020542700000000 ] - [ 0.0002007600000000, 0.0006946100000000, 0.0013851100000000 ] - [ -0.0007394100000000, -0.0001829700000000, 0.0013657800000000 ] - [ 0.0005507400000000, -0.0005525300000000, 0.0013588500000000 ] - [ -0.0019790200000000, 0.0060757500000000, 0.0116360400000000 ] - [ -0.0002739900000000, 0.0000713600000000, -0.0009049500000000 ] - [ -0.0013735900000000, -0.0099066300000000, 0.0099181200000000 ] - [ -0.0004372500000000, 0.0002157800000000, 0.0002000500000000 ] - [ -0.0000171600000000, -0.0004406100000000, 0.0001679800000000 ] - [ 0.0004504700000000, 0.0002361800000000, 0.0001739900000000 ] - [ 0.0017943100000000, 0.0006299000000000, 0.0009187400000000 ] - [ 0.0000721800000000, 0.0001654400000000, 0.0000746300000000 ] - [ -0.0012607200000000, -0.0022801700000000, 0.0000611000000000 ] - [ 0.0000718900000000, 0.0001745500000000, 0.0003034800000000 ] - [ -0.0003649000000000, -0.0000073300000000, 0.0003481400000000 ] - [ 0.0003192400000000, -0.0003099700000000, 0.0004348100000000 ] - [ 0.0002794800000000, 0.0023372800000000, 0.0015848600000000 ] - [ 0.0000675900000000, -0.0001910600000000, 0.0003691700000000 ] - [ 0.0016196600000000, -0.0010459400000000, 0.0015150400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0021079700000000, 0.0038288600000000, 0.0006204000000000 ] - [ -0.0048404200000000, -0.0107657500000000, 0.0036825300000000 ] - [ 0.0184044500000000, 0.0103659200000000, -0.0242771100000000 ] - [ -0.0000114800000000, 0.0001158600000000, 0.0026082100000000 ] - [ -0.0000057700000000, -0.0000082300000000, 0.0031358000000000 ] - [ 0.0000039800000000, -0.0000007600000000, 0.0016313100000000 ] - [ 0.0001445000000000, 0.0001260900000000, 0.0020157600000000 ] - [ 0.0000085600000000, 0.0000054400000000, 0.0025782400000000 ] - [ -0.0008565800000000, -0.0000883100000000, 0.0033107000000000 ] - [ 0.0002845600000000, 0.0008671400000000, 0.0013467900000000 ] - [ -0.0000007300000000, -0.0000023700000000, 0.0020510300000000 ] - [ 0.0016895100000000, 0.0014319500000000, -0.0041909200000000 ] - [ 0.0719270700000000, -0.0121559300000000, -0.0914279400000000 ] - [ 0.0006973800000000, 0.0056217800000000, -0.0106085400000000 ] - [ -0.0035762400000000, -0.0011648000000000, -0.0092937400000000 ] - [ -0.0010891700000000, 0.0027060600000000, 0.0027470500000000 ] - [ -0.0000545300000000, 0.0005096000000000, 0.0018724900000000 ] - [ 0.0026789700000000, -0.0018663500000000, 0.0019693100000000 ] - [ -0.0001599600000000, 0.0001041500000000, 0.0018152900000000 ] - [ -0.0000459900000000, -0.0001053700000000, 0.0018861100000000 ] - [ 0.0001404100000000, -0.0000268200000000, 0.0018617500000000 ] - [ -0.0003288400000000, 0.0007557500000000, 0.0028149200000000 ] - [ -0.0004885800000000, -0.0006592300000000, 0.0028191300000000 ] - [ 0.0008175900000000, -0.0000900800000000, 0.0028134800000000 ] - [ -0.0001821300000000, -0.0000249300000000, 0.0019225100000000 ] - [ -0.0001223200000000, -0.0001374100000000, 0.0017426800000000 ] - [ 0.0003893100000000, -0.0000569100000000, 0.0017984600000000 ] - [ 0.0061189700000000, 0.0039639700000000, 0.0077352900000000 ] - [ -0.0006376700000000, -0.0002131200000000, 0.0002342900000000 ] - [ -0.0007062500000000, -0.0054713100000000, 0.0038988500000000 ] - [ 0.0422702600000000, 0.0108073000000000, -0.0234053200000000 ] - [ 0.0043034500000000, 0.0006492800000000, 0.0057612000000000 ] - [ -0.0009969000000000, 0.0032534300000000, 0.0049195500000000 ] - [ 0.0004521800000000, -0.0005684800000000, -0.0008540300000000 ] - [ -0.0003363900000000, -0.0008794200000000, -0.0007066200000000 ] - [ -0.0001863700000000, 0.0007659100000000, 0.0000715400000000 ] - [ -0.0174895500000000, -0.0010177200000000, 0.0132204100000000 ] - [ -0.0017157700000000, -0.0007345300000000, 0.0034479300000000 ] - [ 0.0008224300000000, -0.0019774200000000, 0.0040703400000000 ] - [ -0.0002042200000000, -0.0009182900000000, -0.0013159300000000 ] - [ 0.0004720300000000, 0.0001084900000000, -0.0010424200000000 ] - [ -0.0008080000000000, 0.0008274800000000, -0.0013176200000000 ] - [ -0.1366679800000000, 0.0007565200000000, 0.1233139400000000 ] - [ 0.0030432300000000, -0.0047662500000000, 0.0036023500000000 ] - [ 0.0034227700000000, 0.0040326000000000, 0.0035980700000000 ] - [ 0.0007000600000000, -0.0005739700000000, -0.0001482800000000 ] - [ 0.0001198300000000, -0.0001366700000000, -0.0000817800000000 ] - [ -0.0006464700000000, 0.0000999800000000, -0.0000830500000000 ] - [ 0.0125727300000000, -0.0094218600000000, 0.0068196100000000 ] - [ -0.0010643900000000, -0.0020078000000000, 0.0021805300000000 ] - [ 0.0026563300000000, -0.0007373600000000, 0.0018606400000000 ] - [ 0.0010621400000000, -0.0012013400000000, -0.0013792200000000 ] - [ -0.0001177900000000, -0.0004168700000000, 0.0003733100000000 ] - [ -0.0014530300000000, 0.0013458900000000, -0.0008825000000000 ] - [ 0.0004961300000000, 0.0001069700000000, -0.0010177400000000 ] - [ -0.0003359400000000, 0.0003659100000000, -0.0010283700000000 ] - [ -0.0001534000000000, -0.0004677000000000, -0.0010251300000000 ] - [ 0.0000187800000000, 0.0006632900000000, -0.0015666000000000 ] - [ -0.0005834200000000, -0.0003165600000000, -0.0015705700000000 ] - [ 0.0005677600000000, -0.0003469900000000, -0.0015701000000000 ] - [ -0.0005335300000000, -0.0000694600000000, -0.0008404300000000 ] - [ 0.0003185600000000, -0.0004729600000000, -0.0008800300000000 ] - [ 0.0002348700000000, 0.0005340300000000, -0.0008981000000000 ] - [ -0.0002103700000000, -0.0007042500000000, -0.0013798100000000 ] - [ 0.0007142400000000, 0.0001660000000000, -0.0013793500000000 ] - [ -0.0005040800000000, 0.0005315200000000, -0.0013740700000000 ] - [ 0.0007589000000000, 0.0001342500000000, -0.0012849100000000 ] - [ -0.0004826100000000, 0.0005244600000000, -0.0012602100000000 ] - [ -0.0002423300000000, -0.0006684700000000, -0.0012503100000000 ] - [ 0.0004056400000000, -0.0002489900000000, -0.0002282600000000 ] - [ 0.0000134800000000, 0.0004699000000000, -0.0002250500000000 ] - [ -0.0004151300000000, -0.0002270500000000, -0.0002291800000000 ] - [ 0.0005125700000000, -0.0007273300000000, -0.0010628800000000 ] - [ 0.0003722000000000, 0.0007963800000000, -0.0010800100000000 ] - [ -0.0008877000000000, -0.0000608800000000, -0.0010659600000000 ] - [ -0.0001352300000000, -0.0002559100000000, -0.0003872800000000 ] - [ 0.0002898200000000, 0.0000117200000000, -0.0003842800000000 ] - [ -0.0001530700000000, 0.0002443000000000, -0.0003849900000000 ] - [ 0.0005512600000000, 0.0001831600000000, -0.0011833700000000 ] - [ -0.0003395800000000, 0.0002892700000000, -0.0009838100000000 ] - [ -0.0002795900000000, -0.0004458800000000, -0.0009065800000000 ] - [ -0.0005949500000000, 0.0007511400000000, -0.0025613300000000 ] - [ 0.0001894800000000, -0.0003290000000000, -0.0003088400000000 ] - [ 0.0010257100000000, 0.0003270400000000, -0.0026416900000000 ] - [ -0.0005522400000000, -0.0000439600000000, -0.0008785600000000 ] - [ 0.0003526800000000, -0.0004449300000000, -0.0008649900000000 ] - [ 0.0001878500000000, 0.0005347100000000, -0.0008586600000000 ] - [ 0.0024051200000000, -0.0068500500000000, -0.0123150400000000 ] - [ 0.0006837100000000, 0.0005420700000000, 0.0004024300000000 ] - [ 0.0006341500000000, 0.0101225100000000, -0.0106284700000000 ] - [ 0.0007580700000000, 0.0001530900000000, -0.0012793000000000 ] - [ -0.0004578400000000, 0.0005266400000000, -0.0012449600000000 ] - [ -0.0002903500000000, -0.0006931100000000, -0.0012478800000000 ] - [ -0.0021840300000000, -0.0010218000000000, 0.0001780500000000 ] - [ 0.0004507100000000, -0.0002988200000000, 0.0010556300000000 ] - [ 0.0011255600000000, 0.0028115600000000, 0.0010420900000000 ] - [ 0.0005397200000000, -0.0006037000000000, -0.0010135400000000 ] - [ 0.0004395700000000, 0.0007579700000000, -0.0010651000000000 ] - [ -0.0010158600000000, 0.0000020200000000, -0.0011516500000000 ] - [ -0.0009094100000000, -0.0018856800000000, -0.0008698000000000 ] - [ -0.0001628300000000, -0.0005905200000000, 0.0003652500000000 ] - [ -0.0009242700000000, 0.0013703100000000, -0.0008030400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0168566300000000, -0.0111201500000000, -0.0181791500000000 ] - [ -0.0002157200000000, 0.0003148800000000, -0.0022033400000000 ] - [ -0.0106399300000000, -0.0037633600000000, 0.0054314200000000 ] - [ -0.0007023700000000, -0.0001527200000000, 0.0006890500000000 ] - [ -0.0000086000000000, 0.0000057500000000, 0.0013186200000000 ] - [ -0.0000089500000000, -0.0000123300000000, -0.0001878400000000 ] - [ 0.0002826600000000, 0.0004819500000000, 0.0003087300000000 ] - [ 0.0000049600000000, 0.0000009900000000, 0.0008122000000000 ] - [ -0.0003362300000000, 0.0000957400000000, 0.0014043100000000 ] - [ 0.0002460000000000, 0.0002985700000000, -0.0003202000000000 ] - [ -0.0000018200000000, -0.0000006100000000, 0.0002841800000000 ] - [ -0.0008635400000000, -0.0022548300000000, -0.0022711300000000 ] - [ 0.0756816800000000, -0.0345469700000000, -0.0166749600000000 ] - [ 0.0017993100000000, 0.0033167300000000, -0.0020904000000000 ] - [ -0.0100668500000000, 0.0010248100000000, -0.0031192600000000 ] - [ -0.0005145700000000, -0.0030234200000000, 0.0051127600000000 ] - [ -0.0009307300000000, -0.0006171800000000, 0.0001029700000000 ] - [ 0.0004569800000000, 0.0005566900000000, 0.0004277400000000 ] - [ 0.0000450900000000, -0.0001775900000000, 0.0001282000000000 ] - [ 0.0002644200000000, 0.0001313700000000, 0.0000311400000000 ] - [ -0.0002990300000000, -0.0000859700000000, 0.0000643900000000 ] - [ -0.0001839600000000, 0.0004271400000000, 0.0010275600000000 ] - [ -0.0002755900000000, -0.0003680600000000, 0.0010269000000000 ] - [ 0.0004641800000000, -0.0000537900000000, 0.0010259800000000 ] - [ 0.0000548900000000, -0.0002903800000000, 0.0001093000000000 ] - [ 0.0000956400000000, 0.0001679500000000, 0.0000308200000000 ] - [ -0.0001423400000000, 0.0000225300000000, 0.0000719000000000 ] - [ 0.0025809500000000, 0.0015665400000000, 0.0029772200000000 ] - [ -0.0008530900000000, 0.0002121400000000, 0.0001552600000000 ] - [ 0.0000326500000000, -0.0025879700000000, 0.0026129300000000 ] - [ -0.0128265100000000, 0.0027283000000000, 0.0012956300000000 ] - [ -0.0000173200000000, -0.0000090000000000, 0.0008354200000000 ] - [ 0.0018559200000000, -0.0010431200000000, -0.0003274200000000 ] - [ 0.0023120900000000, 0.0034125900000000, -0.0075671900000000 ] - [ -0.0017593000000000, 0.0012897200000000, 0.0017150400000000 ] - [ 0.0003953900000000, -0.0005704600000000, -0.0003334900000000 ] - [ -0.0070894900000000, 0.0192854600000000, 0.0133139300000000 ] - [ -0.0000459700000000, -0.0002820800000000, 0.0004544800000000 ] - [ 0.0016303100000000, -0.0009747500000000, 0.0017131700000000 ] - [ -0.0003145800000000, -0.0003585900000000, -0.0015810400000000 ] - [ 0.0000671400000000, 0.0004011700000000, 0.0002922500000000 ] - [ -0.0004167300000000, -0.0001405900000000, -0.0003149600000000 ] - [ 0.0166125700000000, -0.0372956800000000, -0.0129072200000000 ] - [ 0.0016029800000000, -0.0022254300000000, 0.0004332200000000 ] - [ 0.0052955000000000, 0.0030544800000000, 0.0009465800000000 ] - [ 0.0016152300000000, 0.0003252000000000, -0.0008069500000000 ] - [ 0.0002998400000000, 0.0000551600000000, 0.0006903000000000 ] - [ -0.0001269900000000, 0.0000247100000000, 0.0005496400000000 ] - [ -0.0957075600000000, 0.0715438100000000, 0.0329637600000000 ] - [ -0.0023352100000000, -0.0042655900000000, 0.0006557000000000 ] - [ 0.0169840600000000, -0.0068774700000000, 0.0016223200000000 ] - [ -0.0005310100000000, 0.0016176400000000, 0.0003350500000000 ] - [ -0.0000695400000000, -0.0003351600000000, 0.0002102600000000 ] - [ 0.0003521700000000, 0.0000935500000000, 0.0002076500000000 ] - [ 0.0002731300000000, -0.0001896400000000, -0.0000749300000000 ] - [ 0.0000408800000000, 0.0003360200000000, -0.0000336100000000 ] - [ -0.0002980100000000, -0.0001014800000000, -0.0000603600000000 ] - [ -0.0001424800000000, 0.0003838600000000, -0.0005612400000000 ] - [ -0.0002623100000000, -0.0003203000000000, -0.0005652000000000 ] - [ 0.0004043200000000, -0.0000631600000000, -0.0005596300000000 ] - [ -0.0002079500000000, 0.0001762100000000, -0.0000705700000000 ] - [ -0.0001261800000000, -0.0003268900000000, 0.0000880200000000 ] - [ 0.0003507000000000, 0.0002241900000000, -0.0000907000000000 ] - [ 0.0000781000000000, -0.0004203900000000, -0.0005299700000000 ] - [ 0.0003246800000000, 0.0002769600000000, -0.0005272900000000 ] - [ -0.0004059100000000, 0.0001387300000000, -0.0005237700000000 ] - [ 0.0003340900000000, 0.0001299300000000, -0.0007852700000000 ] - [ -0.0003430700000000, 0.0001456100000000, -0.0007511600000000 ] - [ 0.0000314000000000, -0.0002431900000000, -0.0006800300000000 ] - [ -0.0000048600000000, -0.0002016800000000, 0.0003886100000000 ] - [ 0.0001786500000000, 0.0000908700000000, 0.0003915200000000 ] - [ -0.0001695800000000, 0.0001068600000000, 0.0003869100000000 ] - [ 0.0003425800000000, -0.0003625300000000, -0.0005472600000000 ] - [ 0.0000829800000000, 0.0004448400000000, -0.0005423300000000 ] - [ -0.0004491800000000, -0.0000995600000000, -0.0005415100000000 ] - [ -0.0002464600000000, 0.0000967100000000, 0.0001938300000000 ] - [ 0.0000407900000000, -0.0002629500000000, 0.0001968600000000 ] - [ 0.0002085900000000, 0.0001665600000000, 0.0001936900000000 ] - [ 0.0002760700000000, -0.0001610600000000, -0.0001160400000000 ] - [ 0.0000589600000000, 0.0003053400000000, -0.0000121100000000 ] - [ -0.0003628800000000, -0.0001258000000000, -0.0000169500000000 ] - [ -0.0005747500000000, 0.0002775500000000, -0.0008232200000000 ] - [ 0.0001000100000000, -0.0004024400000000, -0.0000825100000000 ] - [ 0.0005937100000000, 0.0001641000000000, -0.0011928400000000 ] - [ -0.0002559900000000, 0.0002414200000000, -0.0000096700000000 ] - [ -0.0000635700000000, -0.0003349300000000, -0.0000019300000000 ] - [ 0.0003179500000000, 0.0001184500000000, -0.0000075800000000 ] - [ -0.0000768900000000, -0.0016342600000000, -0.0030050800000000 ] - [ 0.0008245000000000, 0.0003158500000000, -0.0002888900000000 ] - [ 0.0000994600000000, 0.0017547300000000, -0.0027425200000000 ] - [ 0.0002832400000000, 0.0001814400000000, -0.0007459000000000 ] - [ -0.0002717500000000, 0.0001438500000000, -0.0007274400000000 ] - [ -0.0000135400000000, -0.0003312500000000, -0.0007337900000000 ] - [ -0.0019527200000000, -0.0002426000000000, 0.0011452100000000 ] - [ 0.0007238000000000, -0.0004480800000000, 0.0009651000000000 ] - [ 0.0004284500000000, 0.0012216400000000, 0.0006596700000000 ] - [ 0.0003395000000000, -0.0002779100000000, -0.0005107600000000 ] - [ 0.0001673700000000, 0.0004513000000000, -0.0005491900000000 ] - [ -0.0005058300000000, -0.0001032800000000, -0.0005711300000000 ] - [ -0.0005881400000000, -0.0003862100000000, 0.0000560800000000 ] - [ 0.0000151400000000, -0.0004614200000000, 0.0004904800000000 ] - [ -0.0002027300000000, 0.0005856400000000, -0.0000770300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0168577900000000, 0.0117221000000000, 0.0202912300000000 ] - [ 0.0001511400000000, -0.0003893100000000, 0.0007794200000000 ] - [ 0.0106508600000000, 0.0037652800000000, -0.0059364800000000 ] - [ 0.0007078400000000, 0.0001580300000000, -0.0001619100000000 ] - [ 0.0000048800000000, -0.0000005000000000, 0.0001542800000000 ] - [ 0.0000139800000000, 0.0000078000000000, -0.0013038500000000 ] - [ -0.0002807800000000, -0.0004862700000000, -0.0008530700000000 ] - [ -0.0000056300000000, -0.0000019800000000, -0.0002917000000000 ] - [ 0.0003322100000000, -0.0000891800000000, 0.0000825600000000 ] - [ -0.0002426200000000, -0.0002990500000000, -0.0011812300000000 ] - [ -0.0000006100000000, 0.0000015400000000, -0.0008147900000000 ] - [ 0.0008584800000000, 0.0021553100000000, 0.0027254400000000 ] - [ -0.0759264800000000, 0.0354199900000000, 0.0159229200000000 ] - [ -0.0014695100000000, -0.0028172400000000, 0.0011813600000000 ] - [ 0.0094495100000000, -0.0009746600000000, 0.0021888100000000 ] - [ 0.0002690800000000, 0.0037219700000000, -0.0041982300000000 ] - [ 0.0004887900000000, 0.0000706400000000, 0.0008367100000000 ] - [ 0.0002653000000000, -0.0006875600000000, 0.0005168100000000 ] - [ 0.0001856300000000, -0.0004799000000000, -0.0010875200000000 ] - [ 0.0001819600000000, 0.0003962100000000, -0.0009889000000000 ] - [ -0.0003849800000000, 0.0002084900000000, -0.0010209700000000 ] - [ -0.0000512700000000, 0.0002153200000000, -0.0000826100000000 ] - [ -0.0001599800000000, -0.0001544400000000, -0.0000819900000000 ] - [ 0.0002097200000000, -0.0000582400000000, -0.0000814700000000 ] - [ 0.0001830100000000, -0.0003555500000000, -0.0010638000000000 ] - [ 0.0003389400000000, 0.0003647200000000, -0.0009835100000000 ] - [ -0.0005357500000000, 0.0000849800000000, -0.0010267600000000 ] - [ -0.0027794700000000, -0.0009218000000000, -0.0020437900000000 ] - [ 0.0003868200000000, -0.0007017700000000, 0.0007728300000000 ] - [ 0.0006400500000000, 0.0024606800000000, -0.0016778100000000 ] - [ 0.0133176500000000, -0.0030987900000000, -0.0008274900000000 ] - [ 0.0003231700000000, 0.0006852300000000, -0.0003070400000000 ] - [ -0.0026088400000000, 0.0010072700000000, 0.0008813300000000 ] - [ -0.0027939400000000, -0.0028777700000000, 0.0071634000000000 ] - [ 0.0014956400000000, -0.0019531900000000, -0.0021917700000000 ] - [ 0.0003188900000000, 0.0006570400000000, -0.0001766500000000 ] - [ 0.0068361600000000, -0.0184817600000000, -0.0127864800000000 ] - [ -0.0003020000000000, -0.0003293500000000, 0.0000268900000000 ] - [ -0.0009245800000000, 0.0010124000000000, -0.0012447700000000 ] - [ 0.0006618800000000, -0.0003003300000000, 0.0010691700000000 ] - [ 0.0003324500000000, 0.0002210500000000, -0.0008097200000000 ] - [ -0.0003298400000000, 0.0001787200000000, -0.0002070800000000 ] - [ -0.0158707500000000, 0.0369628000000000, 0.0115554300000000 ] - [ -0.0020710200000000, 0.0023287200000000, -0.0015557000000000 ] - [ -0.0051335100000000, -0.0035066800000000, -0.0020647700000000 ] - [ -0.0019427700000000, -0.0007088300000000, 0.0019309700000000 ] - [ 0.0001811500000000, -0.0001325700000000, 0.0004229800000000 ] - [ -0.0000560800000000, 0.0004231500000000, 0.0005523000000000 ] - [ 0.0966616800000000, -0.0738869000000000, -0.0342734600000000 ] - [ 0.0024688600000000, 0.0051177000000000, -0.0014269100000000 ] - [ -0.0180288200000000, 0.0067269100000000, -0.0023834700000000 ] - [ -0.0000671700000000, -0.0012062000000000, 0.0003899600000000 ] - [ 0.0000027400000000, -0.0004041700000000, 0.0005293800000000 ] - [ 0.0003210500000000, 0.0002218600000000, 0.0005089200000000 ] - [ 0.0001548000000000, -0.0003884300000000, 0.0006003400000000 ] - [ 0.0002446400000000, 0.0003273300000000, 0.0005630700000000 ] - [ -0.0004193900000000, 0.0000181200000000, 0.0005840700000000 ] - [ -0.0002996000000000, 0.0001793000000000, 0.0000602200000000 ] - [ -0.0000038200000000, -0.0003481200000000, 0.0000585100000000 ] - [ 0.0003049600000000, 0.0001683800000000, 0.0000579200000000 ] - [ -0.0001390900000000, 0.0004747800000000, 0.0005845600000000 ] - [ -0.0002648300000000, -0.0002916700000000, 0.0004247400000000 ] - [ 0.0003792600000000, -0.0002462800000000, 0.0005978700000000 ] - [ 0.0002687800000000, -0.0002298900000000, 0.0000192400000000 ] - [ 0.0000656900000000, 0.0003463800000000, 0.0000189200000000 ] - [ -0.0003320700000000, -0.0001209900000000, 0.0000224500000000 ] - [ -0.0000396800000000, 0.0002483400000000, -0.0003125600000000 ] - [ -0.0001304200000000, -0.0000717100000000, -0.0003498200000000 ] - [ 0.0001435500000000, -0.0001976000000000, -0.0004147100000000 ] - [ -0.0002928900000000, -0.0001801500000000, 0.0007182600000000 ] - [ 0.0003021500000000, -0.0001642800000000, 0.0007195600000000 ] - [ -0.0000076200000000, 0.0003427600000000, 0.0007163000000000 ] - [ 0.0002690200000000, -0.0000875700000000, -0.0001857200000000 ] - [ 0.0000045100000000, 0.0003095100000000, -0.0001954400000000 ] - [ -0.0002521300000000, -0.0002027500000000, -0.0001938600000000 ] - [ -0.0003596500000000, 0.0003398200000000, 0.0005294800000000 ] - [ -0.0001173800000000, -0.0004786600000000, 0.0005312600000000 ] - [ 0.0004778600000000, 0.0001360900000000, 0.0005310100000000 ] - [ 0.0001600100000000, -0.0004094400000000, 0.0006263000000000 ] - [ 0.0002107200000000, 0.0003626900000000, 0.0005237400000000 ] - [ -0.0003524500000000, 0.0000323600000000, 0.0005308500000000 ] - [ 0.0001399400000000, 0.0002993400000000, 0.0003062100000000 ] - [ -0.0003782800000000, -0.0002678700000000, -0.0004373100000000 ] - [ 0.0001255400000000, -0.0000797700000000, 0.0006673500000000 ] - [ -0.0000827300000000, 0.0004053400000000, 0.0005314800000000 ] - [ -0.0003300800000000, -0.0002780200000000, 0.0005211900000000 ] - [ 0.0004103300000000, -0.0001415100000000, 0.0005199900000000 ] - [ 0.0004202700000000, 0.0009807000000000, 0.0024872100000000 ] - [ -0.0004259800000000, 0.0002981800000000, -0.0002274100000000 ] - [ -0.0008362200000000, -0.0017347700000000, 0.0022314600000000 ] - [ 0.0000230000000000, 0.0001923700000000, -0.0003586600000000 ] - [ -0.0002013200000000, -0.0000693900000000, -0.0003741100000000 ] - [ 0.0001813500000000, -0.0001179500000000, -0.0003648200000000 ] - [ 0.0016197500000000, -0.0001295600000000, -0.0000284900000000 ] - [ -0.0002277800000000, 0.0003452000000000, 0.0001587200000000 ] - [ -0.0005929700000000, -0.0007605800000000, 0.0004438500000000 ] - [ 0.0002634600000000, -0.0001617000000000, -0.0002141700000000 ] - [ -0.0000846000000000, 0.0002940000000000, -0.0001815300000000 ] - [ -0.0001879100000000, -0.0001943500000000, -0.0001575100000000 ] - [ -0.0000338200000000, 0.0008471000000000, 0.0006856100000000 ] - [ -0.0001019400000000, -0.0003054500000000, 0.0002573300000000 ] - [ 0.0009097600000000, -0.0002814900000000, 0.0008196700000000 ]- atom: 49 displacement: [ -0.0050000000063568, 0.0086602540341743, 0.0000000000000000 ] forces: - [ -0.0152097700000000, 0.0103947000000000, 0.0215700900000000 ] - [ -0.0087870700000000, -0.0106680300000000, 0.0108028400000000 ] - [ 0.0150016000000000, 0.0075793500000000, -0.0063971500000000 ] - [ 0.0001418800000000, 0.0012312900000000, -0.0010630300000000 ] - [ -0.0000201800000000, -0.0000065900000000, -0.0008294000000000 ] - [ 0.0000006600000000, 0.0000094100000000, -0.0023448400000000 ] - [ 0.0010851700000000, -0.0003263300000000, -0.0020210300000000 ] - [ -0.0000016800000000, -0.0000034900000000, -0.0013044100000000 ] - [ 0.0001787700000000, 0.0003817000000000, -0.0009426000000000 ] - [ 0.0002973700000000, -0.0002438800000000, -0.0018364600000000 ] - [ -0.0000046300000000, -0.0000027600000000, -0.0018087100000000 ] - [ -0.0029284100000000, -0.0109580600000000, -0.0044466900000000 ] - [ -0.0776113900000000, 0.3179000500000000, 0.0434692300000000 ] - [ -0.0163044800000000, -0.0134413400000000, 0.0044575900000000 ] - [ 0.0130253900000000, -0.0107051000000000, 0.0037853600000000 ] - [ -0.0001942300000000, 0.0071842300000000, -0.0054481200000000 ] - [ -0.0052128100000000, 0.0005567300000000, -0.0076391500000000 ] - [ 0.0050307200000000, -0.0035718000000000, 0.0002205800000000 ] - [ -0.0000110200000000, -0.0007523000000000, -0.0021149100000000 ] - [ 0.0002719100000000, 0.0008771000000000, -0.0019561600000000 ] - [ -0.0006311600000000, -0.0001057600000000, -0.0019602800000000 ] - [ 0.0000289600000000, 0.0000359500000000, -0.0010917600000000 ] - [ -0.0000407100000000, 0.0000053000000000, -0.0010850200000000 ] - [ 0.0000152700000000, -0.0000373200000000, -0.0010865600000000 ] - [ 0.0002917800000000, -0.0006839000000000, -0.0020159500000000 ] - [ 0.0003900300000000, 0.0005134900000000, -0.0019923800000000 ] - [ -0.0007669600000000, 0.0001624000000000, -0.0019840200000000 ] - [ 0.0002275700000000, -0.0024214700000000, -0.0033484600000000 ] - [ -0.0011748600000000, 0.0027841100000000, -0.0003371000000000 ] - [ -0.0003002600000000, 0.0018205300000000, -0.0004452800000000 ] - [ 0.0124962100000000, 0.0316847200000000, -0.0183807800000000 ] - [ 0.0045571100000000, 0.0028590300000000, 0.0007346600000000 ] - [ -0.0035675900000000, 0.0054535400000000, 0.0020731800000000 ] - [ -0.0042607000000000, -0.0061562200000000, 0.0100001400000000 ] - [ 0.0095633800000000, 0.0020210400000000, 0.0163605700000000 ] - [ -0.0012498800000000, 0.0020513800000000, 0.0009592900000000 ] - [ 0.0134087900000000, 0.0239231000000000, 0.0141108600000000 ] - [ 0.0054040700000000, 0.0023838900000000, -0.0035730000000000 ] - [ -0.0024680300000000, 0.0072712700000000, -0.0046125100000000 ] - [ 0.0004138200000000, -0.0007631300000000, 0.0013258500000000 ] - [ -0.0005369300000000, 0.0009960400000000, 0.0031417000000000 ] - [ -0.0012141100000000, 0.0011594200000000, -0.0006257000000000 ] - [ -0.0262058100000000, 0.0372563000000000, 0.0132593800000000 ] - [ -0.0014250300000000, 0.0074205900000000, -0.0035828500000000 ] - [ -0.0053039900000000, -0.0029372900000000, -0.0032031600000000 ] - [ -0.0022187800000000, -0.0012500600000000, 0.0025021700000000 ] - [ 0.0019864500000000, -0.0022341100000000, 0.0023878500000000 ] - [ -0.0008339500000000, 0.0003060000000000, 0.0005053300000000 ] - [ 0.1111118400000000, -0.4412097100000000, -0.0852686600000000 ] - [ 0.0087601300000000, 0.0257564600000000, -0.0051931100000000 ] - [ -0.0267061600000000, 0.0089495500000000, -0.0049733800000000 ] - [ 0.0010526700000000, -0.0031376700000000, -0.0005861500000000 ] - [ 0.0032566200000000, 0.0015696800000000, 0.0012790300000000 ] - [ -0.0029746400000000, 0.0020642700000000, -0.0020749800000000 ] - [ 0.0000694700000000, -0.0005429600000000, 0.0011471200000000 ] - [ 0.0004976000000000, 0.0002614600000000, 0.0011054800000000 ] - [ -0.0004938400000000, 0.0002571800000000, 0.0011032100000000 ] - [ -0.0003815100000000, 0.0000229500000000, 0.0006298000000000 ] - [ 0.0001711400000000, -0.0003453400000000, 0.0006198100000000 ] - [ 0.0002134500000000, 0.0003213600000000, 0.0006241300000000 ] - [ 0.0002095800000000, 0.0007076400000000, 0.0012506600000000 ] - [ -0.0005055600000000, -0.0004179500000000, 0.0009219800000000 ] - [ 0.0004122800000000, -0.0003692300000000, 0.0009043400000000 ] - [ 0.0004301800000000, -0.0000717900000000, 0.0004904700000000 ] - [ -0.0001528300000000, 0.0004090700000000, 0.0004935900000000 ] - [ -0.0002775700000000, -0.0003405800000000, 0.0004959100000000 ] - [ -0.0000864600000000, 0.0002893200000000, -0.0001303700000000 ] - [ -0.0000054700000000, -0.0005221600000000, 0.0000809400000000 ] - [ 0.0001795600000000, 0.0001381200000000, -0.0000475300000000 ] - [ -0.0005617000000000, -0.0001466200000000, 0.0010725300000000 ] - [ 0.0004066900000000, -0.0004108700000000, 0.0010712200000000 ] - [ 0.0001522400000000, 0.0005558100000000, 0.0010695600000000 ] - [ 0.0002144100000000, 0.0001903400000000, 0.0001153900000000 ] - [ -0.0001938500000000, 0.0000276700000000, 0.0000917500000000 ] - [ -0.0000091100000000, -0.0001733200000000, 0.0001239600000000 ] - [ -0.0004128100000000, 0.0005293000000000, 0.0008462400000000 ] - [ -0.0002556400000000, -0.0006246600000000, 0.0008492200000000 ] - [ 0.0006707800000000, 0.0000875500000000, 0.0008499200000000 ] - [ 0.0000165200000000, -0.0004825700000000, 0.0010734900000000 ] - [ 0.0004547600000000, 0.0003396200000000, 0.0011094300000000 ] - [ -0.0004547500000000, 0.0001562600000000, 0.0010046900000000 ] - [ -0.0005700000000000, -0.0001554100000000, 0.0014123700000000 ] - [ 0.0001658400000000, -0.0007742500000000, 0.0003137500000000 ] - [ 0.0003255600000000, -0.0001717400000000, 0.0004445200000000 ] - [ 0.0000741400000000, 0.0005751900000000, 0.0009916400000000 ] - [ -0.0005281300000000, -0.0002202800000000, 0.0009881000000000 ] - [ 0.0004726400000000, -0.0003638000000000, 0.0009903400000000 ] - [ -0.0003501600000000, 0.0014230400000000, 0.0030737200000000 ] - [ 0.0003752800000000, -0.0003213700000000, -0.0009332600000000 ] - [ -0.0001819700000000, -0.0024966300000000, 0.0016024500000000 ] - [ -0.0002313600000000, 0.0002325400000000, -0.0000611900000000 ] - [ -0.0000821600000000, -0.0002833000000000, -0.0000590200000000 ] - [ 0.0003071000000000, 0.0000579800000000, -0.0000658800000000 ] - [ -0.0016195600000000, 0.0008421700000000, 0.0021277600000000 ] - [ 0.0017187600000000, -0.0013290300000000, 0.0018675100000000 ] - [ -0.0002089900000000, -0.0003140400000000, 0.0003631700000000 ] - [ 0.0001371700000000, 0.0001414500000000, 0.0001367300000000 ] - [ -0.0001639200000000, 0.0001084100000000, 0.0000993100000000 ] - [ 0.0000632900000000, -0.0002642300000000, 0.0001488200000000 ] - [ -0.0006776800000000, 0.0019461000000000, 0.0010122400000000 ] - [ -0.0002212700000000, -0.0010939800000000, 0.0006337400000000 ] - [ 0.0010549000000000, -0.0003306800000000, 0.0005743200000000 ]- atom: 49 displacement: [ 0.0050000000063568, -0.0086602540341743, 0.0000000000000000 ] forces: - [ 0.0137970800000000, -0.0087615800000000, -0.0179224100000000 ] - [ 0.0088144400000000, 0.0106913200000000, -0.0123482100000000 ] - [ -0.0150873600000000, -0.0076735300000000, 0.0059576200000000 ] - [ -0.0001427900000000, -0.0012363900000000, 0.0015863800000000 ] - [ 0.0000155800000000, 0.0000111200000000, 0.0023281300000000 ] - [ 0.0000017900000000, -0.0000135700000000, 0.0008509700000000 ] - [ -0.0010874000000000, 0.0003293900000000, 0.0015057900000000 ] - [ 0.0000011800000000, 0.0000018300000000, 0.0018201800000000 ] - [ -0.0001805400000000, -0.0003844300000000, 0.0024391600000000 ] - [ -0.0002980700000000, 0.0002474900000000, 0.0003368800000000 ] - [ 0.0000029700000000, 0.0000052200000000, 0.0012965200000000 ] - [ 0.0029205100000000, 0.0109327300000000, 0.0049383600000000 ] - [ 0.0795231200000000, -0.3418451100000000, -0.0473114100000000 ] - [ 0.0167636400000000, 0.0140057300000000, -0.0053988500000000 ] - [ -0.0137068200000000, 0.0108446200000000, -0.0047254700000000 ] - [ -0.0000282400000000, -0.0065807600000000, 0.0064428900000000 ] - [ 0.0048075400000000, -0.0010828000000000, 0.0086592500000000 ] - [ -0.0043636400000000, 0.0034480400000000, 0.0007253900000000 ] - [ 0.0002288600000000, 0.0000821100000000, 0.0011654500000000 ] - [ 0.0001961200000000, -0.0003573900000000, 0.0010040600000000 ] - [ -0.0000582900000000, 0.0002481000000000, 0.0010110800000000 ] - [ -0.0002424700000000, 0.0006166400000000, 0.0020634300000000 ] - [ -0.0004159600000000, -0.0005150800000000, 0.0020559200000000 ] - [ 0.0006569200000000, -0.0000999300000000, 0.0020575500000000 ] - [ -0.0000671500000000, 0.0000264200000000, 0.0010572300000000 ] - [ 0.0000612900000000, 0.0000150700000000, 0.0010325100000000 ] - [ 0.0000854700000000, -0.0000410800000000, 0.0010233500000000 ] - [ -0.0003946100000000, 0.0030849200000000, 0.0043325300000000 ] - [ 0.0006982700000000, -0.0032858400000000, 0.0012896500000000 ] - [ 0.0009702500000000, -0.0019461300000000, 0.0013764600000000 ] - [ -0.0123366400000000, -0.0327972200000000, 0.0192258000000000 ] - [ -0.0042712400000000, -0.0022042100000000, -0.0002395500000000 ] - [ 0.0028321200000000, -0.0055208600000000, -0.0015596600000000 ] - [ 0.0038373400000000, 0.0067309900000000, -0.0105261300000000 ] - [ -0.0098002800000000, -0.0027470700000000, -0.0168628100000000 ] - [ 0.0019788400000000, -0.0020010600000000, -0.0014773500000000 ] - [ -0.0139185600000000, -0.0231740900000000, -0.0135897900000000 ] - [ -0.0057743500000000, -0.0030295900000000, 0.0040634100000000 ] - [ 0.0031968300000000, -0.0072470100000000, 0.0050911800000000 ] - [ -0.0000506100000000, 0.0001281900000000, -0.0018253900000000 ] - [ 0.0009104100000000, -0.0003650700000000, -0.0036399000000000 ] - [ 0.0004785000000000, -0.0011673900000000, 0.0001458700000000 ] - [ 0.0275153500000000, -0.0380264900000000, -0.0148539900000000 ] - [ 0.0009580100000000, -0.0073014200000000, 0.0024343600000000 ] - [ 0.0053958400000000, 0.0024370400000000, 0.0020467000000000 ] - [ 0.0018795200000000, 0.0008941300000000, -0.0013676000000000 ] - [ -0.0014996200000000, 0.0021186400000000, -0.0012474700000000 ] - [ 0.0006890100000000, 0.0001694900000000, 0.0006289100000000 ] - [ -0.1109994400000000, 0.4638758800000000, 0.0854347400000000 ] - [ -0.0087411200000000, -0.0247422500000000, 0.0043730500000000 ] - [ 0.0257772100000000, -0.0092277400000000, 0.0041715600000000 ] - [ -0.0016425200000000, 0.0035578900000000, 0.0013302200000000 ] - [ -0.0033249700000000, -0.0022830900000000, -0.0005326200000000 ] - [ 0.0036515100000000, -0.0017711000000000, 0.0028284100000000 ] - [ 0.0003441400000000, -0.0000437600000000, -0.0006481900000000 ] - [ -0.0001951500000000, 0.0003949000000000, -0.0005946100000000 ] - [ -0.0002244600000000, -0.0003227900000000, -0.0006000400000000 ] - [ -0.0000382800000000, 0.0005581000000000, -0.0011320400000000 ] - [ -0.0004631900000000, -0.0003133000000000, -0.0011297700000000 ] - [ 0.0005017300000000, -0.0002464800000000, -0.0011307900000000 ] - [ -0.0005779000000000, -0.0000669600000000, -0.0007564400000000 ] - [ 0.0001251200000000, -0.0002116300000000, -0.0004206200000000 ] - [ 0.0003257500000000, 0.0003710300000000, -0.0004158000000000 ] - [ -0.0000821400000000, -0.0005889300000000, -0.0010074700000000 ] - [ 0.0005505300000000, 0.0002216600000000, -0.0010053600000000 ] - [ -0.0004688000000000, 0.0003617700000000, -0.0010003900000000 ] - [ 0.0004349800000000, 0.0000735500000000, -0.0010116700000000 ] - [ -0.0004853500000000, 0.0006514900000000, -0.0012267400000000 ] - [ -0.0000405200000000, -0.0006186000000000, -0.0010905000000000 ] - [ 0.0002156300000000, -0.0002190300000000, 0.0000710000000000 ] - [ 0.0000838300000000, 0.0002925300000000, 0.0000739200000000 ] - [ -0.0002975100000000, -0.0000781600000000, 0.0000701400000000 ] - [ 0.0003751000000000, -0.0005970000000000, -0.0008570300000000 ] - [ 0.0002534600000000, 0.0006854300000000, -0.0008397800000000 ] - [ -0.0006426000000000, -0.0001332400000000, -0.0008691700000000 ] - [ -0.0001667600000000, -0.0001231100000000, -0.0001162900000000 ] - [ 0.0001932700000000, -0.0000797000000000, -0.0001149100000000 ] - [ -0.0000226300000000, 0.0002072700000000, -0.0001155000000000 ] - [ 0.0004084800000000, -0.0000966000000000, -0.0005858300000000 ] - [ -0.0001722100000000, 0.0003230800000000, -0.0006190600000000 ] - [ -0.0002624500000000, -0.0002351500000000, -0.0005133200000000 ] - [ 0.0001585900000000, 0.0007447000000000, -0.0019301700000000 ] - [ -0.0004667500000000, 0.0001198300000000, -0.0008307700000000 ] - [ 0.0003931000000000, 0.0002273600000000, -0.0009553500000000 ] - [ -0.0004326100000000, 0.0000698400000000, -0.0004877300000000 ] - [ 0.0001506700000000, -0.0004175200000000, -0.0004948100000000 ] - [ 0.0002654600000000, 0.0003625500000000, -0.0005000700000000 ] - [ 0.0007169600000000, -0.0020828300000000, -0.0036027400000000 ] - [ 0.0000067000000000, 0.0009534800000000, 0.0004404700000000 ] - [ -0.0005757200000000, 0.0025062400000000, -0.0020770500000000 ] - [ 0.0005574200000000, 0.0001290800000000, -0.0010748400000000 ] - [ -0.0003921300000000, 0.0003794000000000, -0.0010732800000000 ] - [ -0.0001603300000000, -0.0005199800000000, -0.0010652000000000 ] - [ 0.0012569300000000, -0.0012027400000000, -0.0009823300000000 ] - [ -0.0012316000000000, 0.0012031500000000, -0.0007258700000000 ] - [ 0.0000735300000000, 0.0007926700000000, 0.0007758900000000 ] - [ 0.0004397200000000, -0.0005383700000000, -0.0008681300000000 ] - [ 0.0002274800000000, 0.0005958200000000, -0.0008385300000000 ] - [ -0.0007105900000000, -0.0000318800000000, -0.0008867700000000 ] - [ 0.0000829100000000, -0.0015318900000000, -0.0002601100000000 ] - [ 0.0001508000000000, 0.0003687500000000, 0.0001321900000000 ] - [ -0.0003954300000000, 0.0006322400000000, 0.0001891600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0189839800000000, 0.0152383800000000, 0.0311468400000000 ] - [ 0.0026379700000000, 0.0029220900000000, 0.0005855800000000 ] - [ 0.0054894400000000, 0.0014930200000000, -0.0003916700000000 ] - [ 0.0001250400000000, 0.0007403500000000, -0.0017213700000000 ] - [ -0.0000099600000000, 0.0000044600000000, -0.0015302500000000 ] - [ -0.0000030100000000, 0.0000034500000000, -0.0030321200000000 ] - [ 0.0007049700000000, -0.0002588900000000, -0.0025876100000000 ] - [ -0.0000043800000000, 0.0000039700000000, -0.0019679500000000 ] - [ 0.0000225500000000, -0.0000195900000000, -0.0015180200000000 ] - [ -0.0000808300000000, 0.0002096800000000, -0.0030907500000000 ] - [ -0.0000031100000000, -0.0000055200000000, -0.0024839900000000 ] - [ -0.0010020600000000, -0.0079693700000000, -0.0038946600000000 ] - [ -0.0145290900000000, 0.0318377500000000, 0.0753770500000000 ] - [ -0.0038308700000000, -0.0024042700000000, 0.0094518200000000 ] - [ 0.0021862600000000, -0.0015169200000000, 0.0087569600000000 ] - [ 0.0005105500000000, 0.0035810100000000, -0.0045529500000000 ] - [ -0.0043677100000000, 0.0008962400000000, -0.0060076700000000 ] - [ -0.0006535700000000, 0.0003238400000000, 0.0011930100000000 ] - [ 0.0001591700000000, -0.0008023000000000, -0.0027415600000000 ] - [ 0.0003900400000000, 0.0008385000000000, -0.0027001400000000 ] - [ -0.0007707000000000, -0.0000293000000000, -0.0026586200000000 ] - [ 0.0001051100000000, -0.0000926600000000, -0.0017569900000000 ] - [ 0.0000325400000000, 0.0001360200000000, -0.0017514500000000 ] - [ -0.0001325300000000, -0.0000396800000000, -0.0017540100000000 ] - [ 0.0003118800000000, -0.0007390600000000, -0.0027006800000000 ] - [ 0.0004919100000000, 0.0006470100000000, -0.0026906400000000 ] - [ -0.0007733600000000, 0.0000661200000000, -0.0027674900000000 ] - [ 0.0015196000000000, -0.0005826700000000, -0.0011616900000000 ] - [ -0.0019012900000000, 0.0012890300000000, -0.0011243100000000 ] - [ 0.0007906800000000, 0.0018246700000000, -0.0023255700000000 ] - [ -0.0025337100000000, -0.0335510300000000, 0.0009249100000000 ] - [ -0.0020063700000000, 0.0005795700000000, -0.0044363100000000 ] - [ 0.0007147300000000, -0.0031619900000000, -0.0046379200000000 ] - [ -0.0043550300000000, -0.0032009000000000, 0.0075811000000000 ] - [ 0.0080081500000000, 0.0067851300000000, 0.0174690300000000 ] - [ 0.0004293800000000, 0.0001879600000000, -0.0014317800000000 ] - [ 0.0106959100000000, 0.0401601200000000, 0.0107457600000000 ] - [ 0.0037664100000000, 0.0004125800000000, -0.0039074300000000 ] - [ -0.0010588500000000, 0.0043950500000000, -0.0040490400000000 ] - [ 0.0004086700000000, -0.0003241000000000, 0.0011013100000000 ] - [ -0.0005096000000000, 0.0007450500000000, 0.0026900300000000 ] - [ -0.0002980200000000, 0.0000494300000000, -0.0001475500000000 ] - [ -0.0116854800000000, 0.0181648200000000, -0.0077018800000000 ] - [ -0.0010268900000000, 0.0025422500000000, -0.0027451900000000 ] - [ -0.0019667600000000, -0.0022024800000000, -0.0030601900000000 ] - [ -0.0022749000000000, -0.0006918800000000, 0.0022477000000000 ] - [ 0.0012784600000000, -0.0011323000000000, 0.0017449200000000 ] - [ 0.0000575900000000, 0.0000884700000000, 0.0004801500000000 ] - [ 0.0345693700000000, -0.0804796900000000, -0.1171310800000000 ] - [ 0.0026335500000000, 0.0042470000000000, -0.0044845400000000 ] - [ -0.0051765500000000, 0.0014006900000000, -0.0044793300000000 ] - [ -0.0003455800000000, -0.0009046500000000, 0.0004147700000000 ] - [ 0.0025844500000000, 0.0009426500000000, 0.0007550000000000 ] - [ 0.0012613800000000, -0.0001684600000000, 0.0007413900000000 ] - [ 0.0000051300000000, -0.0006535800000000, 0.0015285100000000 ] - [ 0.0006031200000000, 0.0002897500000000, 0.0015185800000000 ] - [ -0.0005594100000000, 0.0003477700000000, 0.0015085000000000 ] - [ -0.0004857500000000, -0.0001077500000000, 0.0009970600000000 ] - [ 0.0003379000000000, -0.0003706400000000, 0.0009925200000000 ] - [ 0.0001508300000000, 0.0004769200000000, 0.0009943200000000 ] - [ 0.0002677200000000, 0.0007742300000000, 0.0014745400000000 ] - [ -0.0006398900000000, -0.0002751200000000, 0.0012715600000000 ] - [ 0.0004542000000000, -0.0005275300000000, 0.0012658300000000 ] - [ 0.0005356000000000, 0.0000398500000000, 0.0008077300000000 ] - [ -0.0003012700000000, 0.0004409900000000, 0.0008075100000000 ] - [ -0.0002308700000000, -0.0004854100000000, 0.0008109500000000 ] - [ -0.0003209400000000, 0.0002907200000000, 0.0001526600000000 ] - [ 0.0000278700000000, -0.0005932500000000, 0.0002862600000000 ] - [ 0.0003195400000000, 0.0002542400000000, 0.0002024800000000 ] - [ -0.0007239100000000, -0.0001345700000000, 0.0012449400000000 ] - [ 0.0004768400000000, -0.0005583500000000, 0.0012453300000000 ] - [ 0.0002480600000000, 0.0006924500000000, 0.0012430700000000 ] - [ 0.0001772000000000, 0.0002493700000000, 0.0003379800000000 ] - [ -0.0002586000000000, -0.0000155800000000, 0.0003324600000000 ] - [ 0.0000911100000000, -0.0002142400000000, 0.0003459400000000 ] - [ -0.0004920800000000, 0.0006947300000000, 0.0010331800000000 ] - [ -0.0003569600000000, -0.0007738200000000, 0.0010364100000000 ] - [ 0.0008502400000000, 0.0000760700000000, 0.0010346000000000 ] - [ 0.0000022800000000, -0.0006506000000000, 0.0014964800000000 ] - [ 0.0005669800000000, 0.0003066900000000, 0.0014913800000000 ] - [ -0.0005697600000000, 0.0003336800000000, 0.0015417900000000 ] - [ -0.0007154600000000, -0.0000847800000000, 0.0008915400000000 ] - [ 0.0005868600000000, -0.0005517600000000, 0.0008370800000000 ] - [ 0.0001002700000000, 0.0001839900000000, 0.0011409400000000 ] - [ 0.0001939600000000, 0.0006801800000000, 0.0013263800000000 ] - [ -0.0006893300000000, -0.0001736800000000, 0.0013206400000000 ] - [ 0.0004910000000000, -0.0005132700000000, 0.0013419700000000 ] - [ -0.0001631700000000, -0.0000167900000000, 0.0001976900000000 ] - [ 0.0006826900000000, 0.0001018400000000, -0.0006393600000000 ] - [ -0.0015753900000000, -0.0009692100000000, 0.0016490300000000 ] - [ -0.0003827500000000, 0.0002444100000000, 0.0001953700000000 ] - [ -0.0000145300000000, -0.0004634800000000, 0.0001987600000000 ] - [ 0.0004078100000000, 0.0002274400000000, 0.0002136000000000 ] - [ -0.0019266000000000, 0.0004160300000000, 0.0017444700000000 ] - [ 0.0014498400000000, -0.0010836500000000, 0.0016738400000000 ] - [ -0.0003688400000000, -0.0002956700000000, 0.0005136900000000 ] - [ 0.0001383100000000, 0.0002323200000000, 0.0003486900000000 ] - [ -0.0002836900000000, 0.0000054400000000, 0.0003540400000000 ] - [ 0.0001009800000000, -0.0002281400000000, 0.0003458000000000 ] - [ -0.0006487700000000, 0.0008146900000000, 0.0008537200000000 ] - [ 0.0001955300000000, -0.0007886400000000, 0.0011034300000000 ] - [ 0.0006444800000000, -0.0001229500000000, 0.0011032000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0181348200000000, -0.0142152500000000, -0.0291869000000000 ] - [ -0.0026960900000000, -0.0029906300000000, -0.0020108500000000 ] - [ -0.0054221900000000, -0.0014536900000000, -0.0001651700000000 ] - [ -0.0001210700000000, -0.0007311400000000, 0.0022382900000000 ] - [ 0.0000051400000000, -0.0000002700000000, 0.0030148500000000 ] - [ 0.0000062800000000, -0.0000071900000000, 0.0015285200000000 ] - [ -0.0006935200000000, 0.0002576500000000, 0.0020540600000000 ] - [ 0.0000043200000000, -0.0000050100000000, 0.0024799700000000 ] - [ -0.0000217200000000, 0.0000233200000000, 0.0030077700000000 ] - [ 0.0000865400000000, -0.0002119200000000, 0.0015892200000000 ] - [ 0.0000009900000000, 0.0000082400000000, 0.0019543100000000 ] - [ 0.0009728400000000, 0.0079215300000000, 0.0044003600000000 ] - [ 0.0144740300000000, -0.0307150700000000, -0.0759661700000000 ] - [ 0.0042468700000000, 0.0028407700000000, -0.0103917100000000 ] - [ -0.0028135200000000, 0.0016266600000000, -0.0097038600000000 ] - [ -0.0007218900000000, -0.0028936900000000, 0.0054804900000000 ] - [ 0.0038862500000000, -0.0013795700000000, 0.0069179400000000 ] - [ 0.0013428300000000, -0.0004725200000000, -0.0002220000000000 ] - [ 0.0000415200000000, 0.0001570500000000, 0.0017657300000000 ] - [ 0.0000628500000000, -0.0003408000000000, 0.0017254100000000 ] - [ 0.0001113700000000, 0.0001701500000000, 0.0016840400000000 ] - [ -0.0003077200000000, 0.0007300800000000, 0.0027215100000000 ] - [ -0.0004785800000000, -0.0006283100000000, 0.0027159200000000 ] - [ 0.0007857300000000, -0.0000978400000000, 0.0027173500000000 ] - [ -0.0001029600000000, 0.0000993900000000, 0.0017246600000000 ] - [ -0.0000484400000000, -0.0001430700000000, 0.0017162600000000 ] - [ 0.0001131600000000, 0.0000636900000000, 0.0017911700000000 ] - [ -0.0017222000000000, 0.0011981800000000, 0.0020957600000000 ] - [ 0.0014582700000000, -0.0017686200000000, 0.0020766000000000 ] - [ -0.0001464400000000, -0.0019604400000000, 0.0032856000000000 ] - [ 0.0029912900000000, 0.0327374000000000, -0.0004104100000000 ] - [ 0.0022838400000000, 0.0001151800000000, 0.0049586900000000 ] - [ -0.0014433700000000, 0.0030671300000000, 0.0051652100000000 ] - [ 0.0037929700000000, 0.0036865600000000, -0.0079558100000000 ] - [ -0.0080785100000000, -0.0072764600000000, -0.0176184700000000 ] - [ 0.0002733800000000, -0.0000449200000000, 0.0009297300000000 ] - [ -0.0112911700000000, -0.0399404100000000, -0.0103022100000000 ] - [ -0.0041659800000000, -0.0010303000000000, 0.0044156700000000 ] - [ 0.0017994400000000, -0.0044132800000000, 0.0045525000000000 ] - [ -0.0000605100000000, -0.0003238400000000, -0.0015972800000000 ] - [ 0.0008879300000000, -0.0001223700000000, -0.0031565600000000 ] - [ -0.0004398800000000, -0.0000233400000000, -0.0003555200000000 ] - [ 0.0121033000000000, -0.0177916200000000, 0.0068224500000000 ] - [ 0.0005274500000000, -0.0024080900000000, 0.0016467100000000 ] - [ 0.0021107300000000, 0.0017202600000000, 0.0019721000000000 ] - [ 0.0019397000000000, 0.0003084300000000, -0.0011533200000000 ] - [ -0.0007909600000000, 0.0010466600000000, -0.0006609000000000 ] - [ -0.0002387700000000, 0.0003573500000000, 0.0005857700000000 ] - [ -0.0326904000000000, 0.0777291700000000, 0.1150204100000000 ] - [ -0.0025209500000000, -0.0033682900000000, 0.0037111600000000 ] - [ 0.0044104900000000, -0.0017186200000000, 0.0037166100000000 ] - [ -0.0002731000000000, 0.0013369600000000, 0.0002905200000000 ] - [ -0.0026300800000000, -0.0017008500000000, -0.0000280900000000 ] - [ -0.0005573100000000, 0.0004934000000000, -0.0000420900000000 ] - [ 0.0004609800000000, 0.0001058700000000, -0.0010140300000000 ] - [ -0.0003616500000000, 0.0003914800000000, -0.0009968400000000 ] - [ -0.0001512600000000, -0.0004791100000000, -0.0009884500000000 ] - [ 0.0000200400000000, 0.0006609000000000, -0.0015032900000000 ] - [ -0.0005821700000000, -0.0003134400000000, -0.0015038300000000 ] - [ 0.0005626400000000, -0.0003475000000000, -0.0015024700000000 ] - [ -0.0006073500000000, -0.0001089100000000, -0.0009466500000000 ] - [ 0.0002315500000000, -0.0003473100000000, -0.0007451800000000 ] - [ 0.0002876900000000, 0.0004935100000000, -0.0007479100000000 ] - [ -0.0001936200000000, -0.0006960700000000, -0.0013242300000000 ] - [ 0.0006993300000000, 0.0001791800000000, -0.0013220000000000 ] - [ -0.0005060200000000, 0.0005120500000000, -0.0013197200000000 ] - [ 0.0006530300000000, 0.0000922900000000, -0.0012331800000000 ] - [ -0.0005261000000000, 0.0007003500000000, -0.0013702100000000 ] - [ -0.0001627100000000, -0.0007339800000000, -0.0012801300000000 ] - [ 0.0003879300000000, -0.0002438800000000, -0.0001610800000000 ] - [ 0.0000201200000000, 0.0004518200000000, -0.0001565800000000 ] - [ -0.0004034300000000, -0.0002130100000000, -0.0001620400000000 ] - [ 0.0004596100000000, -0.0007175000000000, -0.0010576200000000 ] - [ 0.0003476100000000, 0.0007988700000000, -0.0010584100000000 ] - [ -0.0008163200000000, -0.0001018200000000, -0.0010671700000000 ] - [ -0.0001492200000000, -0.0002232500000000, -0.0003033700000000 ] - [ 0.0002687300000000, -0.0000159000000000, -0.0003008000000000 ] - [ -0.0001159700000000, 0.0002400400000000, -0.0003019300000000 ] - [ 0.0004625900000000, 0.0000946800000000, -0.0009840800000000 ] - [ -0.0003227900000000, 0.0003791900000000, -0.0009799100000000 ] - [ -0.0001457400000000, -0.0004619200000000, -0.0010318700000000 ] - [ 0.0002552900000000, 0.0006445700000000, -0.0014060800000000 ] - [ -0.0008414300000000, -0.0001339100000000, -0.0013643900000000 ] - [ 0.0006197700000000, -0.0000659200000000, -0.0016676800000000 ] - [ -0.0005390600000000, -0.0000334800000000, -0.0008135800000000 ] - [ 0.0003019100000000, -0.0004453600000000, -0.0008130500000000 ] - [ 0.0002400600000000, 0.0004914500000000, -0.0008357600000000 ] - [ 0.0005112600000000, -0.0006318200000000, -0.0006829400000000 ] - [ -0.0002835800000000, 0.0005211800000000, 0.0001306900000000 ] - [ 0.0008499400000000, 0.0009892900000000, -0.0021652400000000 ] - [ 0.0006988700000000, 0.0001321000000000, -0.0012693300000000 ] - [ -0.0004645900000000, 0.0005420100000000, -0.0012715200000000 ] - [ -0.0002389900000000, -0.0006847400000000, -0.0012818300000000 ] - [ 0.0016039500000000, -0.0007940900000000, -0.0006565900000000 ] - [ -0.0009568900000000, 0.0009907200000000, -0.0005891800000000 ] - [ 0.0002026800000000, 0.0007639600000000, 0.0005662100000000 ] - [ 0.0004944400000000, -0.0006859900000000, -0.0010660300000000 ] - [ 0.0003663400000000, 0.0007742600000000, -0.0010785000000000 ] - [ -0.0008252400000000, -0.0000881100000000, -0.0010665600000000 ] - [ 0.0000065900000000, -0.0003246000000000, -0.0001187000000000 ] - [ -0.0002958100000000, -0.0000095600000000, -0.0003663800000000 ] - [ 0.0001000100000000, 0.0004336300000000, -0.0003666500000000 ]