# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b8847b8-4330-4a7d-9adc-0da5bb2face4/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 K7Nb(SO4)6 / R-3 (148) / materials id 17499](https://mdr.nims.go.jp/datasets/a85c9b9a-ea8f-4f66-ba91-76fb3b15d826) ## 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: - [ 7.666801793333341, 4.426430113333328, 3.112056039999997 ] # a - [ -7.666801826666658, 4.426430053333329, 3.112056039999997 ] # b - [ 0.000000033333341, -8.852860166666671, 3.112056039999997 ] # c points: - symbol: O # 1 coordinates: [ 0.906482370000000, 0.425449230000001, 0.167328360000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.167328360000000, 0.906482370000002, 0.425449230000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.425449230000000, 0.167328360000001, 0.906482370000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.093517630000000, 0.574550770000002, 0.832671640000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.832671640000000, 0.093517630000002, 0.574550770000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.574550770000000, 0.832671640000002, 0.093517630000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.988768800000000, 0.313703950000002, 0.363493070000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.363493070000000, 0.988768810000002, 0.313703940000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.313703940000000, 0.363493080000002, 0.988768800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.011231200000000, 0.686296050000001, 0.636506930000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.636506930000000, 0.011231190000001, 0.686296060000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.686296060000000, 0.636506920000001, 0.011231200000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.976216070000000, 0.765668810000003, 0.892282250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.892282250000000, 0.976216100000003, 0.765668780000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.471134380000000, 0.645681140000002, 0.785924130000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.645681140000000, 0.785924130000002, 0.471134380000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.785924130000000, 0.471134380000002, 0.645681140000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.528865620000000, 0.354318860000001, 0.214075870000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.354318860000000, 0.214075870000001, 0.528865620000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.214075870000000, 0.528865620000001, 0.354318860000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.234331220000000, 0.107717720000000, 0.023783930000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.107717750000000, 0.023783900000000, 0.234331220000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.023783930000000, 0.234331190000000, 0.107717750000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.765668780000000, 0.892282280000003, 0.976216070000000 ] mass: 15.999400 - symbol: S # 25 coordinates: [ 0.743378080000000, 0.967365000000002, 0.616847300000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.616847300000000, 0.743378090000002, 0.967364990000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.967364990000000, 0.616847310000002, 0.743378080000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.256621920000000, 0.032635000000001, 0.383152700000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.383152700000000, 0.256621910000001, 0.032635010000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.032635010000000, 0.383152690000001, 0.256621920000000 ] mass: 32.065000 - symbol: K # 31 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 39.098300 - symbol: K # 32 coordinates: [ 0.332992350000000, 0.835413400000002, 0.677151560000000 ] mass: 39.098300 - symbol: K # 33 coordinates: [ 0.677151560000000, 0.332992350000002, 0.835413400000000 ] mass: 39.098300 - symbol: K # 34 coordinates: [ 0.835413400000000, 0.677151560000002, 0.332992350000000 ] mass: 39.098300 - symbol: K # 35 coordinates: [ 0.667007650000000, 0.164586600000001, 0.322848440000000 ] mass: 39.098300 - symbol: K # 36 coordinates: [ 0.322848440000000, 0.667007650000001, 0.164586600000000 ] mass: 39.098300 - symbol: K # 37 coordinates: [ 0.164586600000000, 0.322848440000001, 0.667007650000000 ] mass: 39.098300 - symbol: Nb # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.065216241564802, 0.037652615000324, 0.107110324829926 ] # a* - [ -0.065216241859469, 0.037652614509212, 0.107110324829926 ] # b* - [ 0.000000000294667, -0.075305229509536, 0.107110324829926 ] # c*unit_cell: lattice: - [ 15.333603620000000, 0.000000060000000, 0.000000000000000 ] # a - [ -7.666801860000000, 13.279290220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.336168120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.406729050000000, 0.332424960000000, 0.499753320000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.667575040000000, 0.074304090000000, 0.499753320000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.925695910000000, 0.593270950000000, 0.499753320000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.593270950000000, 0.667575040000000, 0.500246680000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.332424960000000, 0.925695910000000, 0.500246680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.074304090000000, 0.406729050000000, 0.500246680000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.433446860000000, 0.191828870000000, 0.555321940000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.808171130000000, 0.241618000000000, 0.555321940000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.758382000000000, 0.566553140000000, 0.555321940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.566553140000000, 0.808171130000000, 0.444678060000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.191828870000000, 0.758382000000000, 0.444678060000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.241618000000000, 0.433446860000000, 0.444678060000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.098160360000000, 0.985773460000000, 0.878055710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.014226540000000, 0.112386930000000, 0.878055710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.836887830000000, 0.848322420000000, 0.634246550000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.011434590000000, 0.163112170000000, 0.634246550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.151677580000000, 0.988565410000000, 0.634246550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.163112170000000, 0.151677580000000, 0.365753450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.988565410000000, 0.836887830000000, 0.365753450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.848322420000000, 0.011434590000000, 0.365753450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.112386930000000, 0.098160360000000, 0.121944290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.985773460000000, 0.887613070000000, 0.121944290000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.901839640000000, 0.014226540000000, 0.121944290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.887613070000000, 0.901839640000000, 0.878055710000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.073395720000000, 0.665758290000000, 0.833086650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.334241710000000, 0.407637430000000, 0.833086650000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.592362570000000, 0.926604280000000, 0.833086650000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.259937610000000, 0.000908380000000, 0.833580020000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.999091620000000, 0.259029240000000, 0.833580020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.740970760000000, 0.740062390000000, 0.833580020000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.100113520000000, 0.525162200000000, 0.888655280000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.474837800000000, 0.574951330000000, 0.888655280000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.425048670000000, 0.899886480000000, 0.888655280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.233219810000000, 0.141504460000000, 0.778011390000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.858495540000000, 0.091715340000000, 0.778011390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.908284660000000, 0.766780190000000, 0.778011390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.764827030000000, 0.319106790000000, 0.211389040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.680893210000000, 0.445720260000000, 0.211389040000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.503554500000000, 0.181655760000000, 0.967579880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.678101260000000, 0.496445500000000, 0.967579880000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.818344240000000, 0.321898740000000, 0.967579880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.829778830000000, 0.485010910000000, 0.699086780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.655232080000000, 0.170221170000000, 0.699086780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.514989090000000, 0.344767920000000, 0.699086780000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.779053600000000, 0.431493700000000, 0.455277630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.652440120000000, 0.220946400000000, 0.455277630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.568506300000000, 0.347559880000000, 0.455277630000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.554279740000000, 0.235172970000000, 0.211389040000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 49 coordinates: [ 0.740062390000000, 0.999091620000000, 0.166419980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.000908380000000, 0.740970760000000, 0.166419980000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 51 coordinates: [ 0.259029240000000, 0.259937610000000, 0.166419980000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 52 coordinates: [ 0.926604280000000, 0.334241710000000, 0.166913350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 53 coordinates: [ 0.665758290000000, 0.592362570000000, 0.166913350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.407637430000000, 0.073395720000000, 0.166913350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 55 coordinates: [ 0.766780190000000, 0.858495540000000, 0.221988610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.141504460000000, 0.908284660000000, 0.221988610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.091715340000000, 0.233219810000000, 0.221988610000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.899886480000000, 0.474837800000000, 0.111344720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.525162200000000, 0.425048670000000, 0.111344720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.574951330000000, 0.100113520000000, 0.111344720000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.431493700000000, 0.652440120000000, 0.544722370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.347559880000000, 0.779053600000000, 0.544722370000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.170221170000000, 0.514989090000000, 0.300913220000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.344767920000000, 0.829778830000000, 0.300913220000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.485010910000000, 0.655232080000000, 0.300913220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.496445500000000, 0.818344240000000, 0.032420120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.321898740000000, 0.503554500000000, 0.032420120000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.181655760000000, 0.678101260000000, 0.032420120000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.445720260000000, 0.764827030000000, 0.788610960000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.319106790000000, 0.554279740000000, 0.788610960000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.235172970000000, 0.680893210000000, 0.788610960000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.220946400000000, 0.568506300000000, 0.544722370000000 ] mass: 15.999400 reduced_to: 24 - symbol: S # 73 coordinates: [ 0.967514620000000, 0.159016160000000, 0.775863460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.840983840000000, 0.808498470000000, 0.775863460000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 75 coordinates: [ 0.191501530000000, 0.032485380000000, 0.775863460000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.032485380000000, 0.840983840000000, 0.224136540000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.159016160000000, 0.191501530000000, 0.224136540000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.808498470000000, 0.967514620000000, 0.224136540000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 79 coordinates: [ 0.634181290000000, 0.492349490000000, 0.109196790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.507650510000000, 0.141831800000000, 0.109196790000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 81 coordinates: [ 0.858168200000000, 0.365818710000000, 0.109196790000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 82 coordinates: [ 0.699152040000000, 0.174317180000000, 0.557469880000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 83 coordinates: [ 0.825682820000000, 0.524834870000000, 0.557469880000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 84 coordinates: [ 0.475165130000000, 0.300847960000000, 0.557469880000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 85 coordinates: [ 0.300847960000000, 0.825682820000000, 0.442530120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 86 coordinates: [ 0.174317180000000, 0.475165130000000, 0.442530120000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 87 coordinates: [ 0.524834870000000, 0.699152040000000, 0.442530120000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 88 coordinates: [ 0.365818710000000, 0.507650510000000, 0.890803210000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 89 coordinates: [ 0.492349490000000, 0.858168200000000, 0.890803210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 90 coordinates: [ 0.141831800000000, 0.634181290000000, 0.890803210000000 ] mass: 32.065000 reduced_to: 78 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 92 coordinates: [ 0.717806580000000, 0.938034210000000, 0.615185770000000 ] mass: 39.098300 reduced_to: 92 - symbol: K # 93 coordinates: [ 0.061965790000000, 0.779772370000000, 0.615185770000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.220227630000000, 0.282193420000000, 0.615185770000000 ] mass: 39.098300 reduced_to: 94 - symbol: K # 95 coordinates: [ 0.282193420000000, 0.061965790000000, 0.384814230000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 96 coordinates: [ 0.938034210000000, 0.220227630000000, 0.384814230000000 ] mass: 39.098300 reduced_to: 96 - symbol: K # 97 coordinates: [ 0.779772370000000, 0.717806580000000, 0.384814230000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 99 coordinates: [ 0.384473240000000, 0.271367540000000, 0.948519100000000 ] mass: 39.098300 reduced_to: 92 - symbol: K # 100 coordinates: [ 0.728632460000000, 0.113105700000000, 0.948519100000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 101 coordinates: [ 0.886894300000000, 0.615526760000000, 0.948519100000000 ] mass: 39.098300 reduced_to: 94 - symbol: K # 102 coordinates: [ 0.948860090000000, 0.395299130000000, 0.718147560000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 103 coordinates: [ 0.604700870000000, 0.553560960000000, 0.718147560000000 ] mass: 39.098300 reduced_to: 96 - symbol: K # 104 coordinates: [ 0.446439040000000, 0.051139910000000, 0.718147560000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 106 coordinates: [ 0.051139910000000, 0.604700870000000, 0.281852440000000 ] mass: 39.098300 reduced_to: 92 - symbol: K # 107 coordinates: [ 0.395299130000000, 0.446439040000000, 0.281852440000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 108 coordinates: [ 0.553560960000000, 0.948860090000000, 0.281852440000000 ] mass: 39.098300 reduced_to: 94 - symbol: K # 109 coordinates: [ 0.615526760000000, 0.728632460000000, 0.051480900000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 110 coordinates: [ 0.271367540000000, 0.886894300000000, 0.051480900000000 ] mass: 39.098300 reduced_to: 96 - symbol: K # 111 coordinates: [ 0.113105700000000, 0.384473240000000, 0.051480900000000 ] mass: 39.098300 reduced_to: 97 - symbol: Nb # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 112 - symbol: Nb # 113 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 112 - symbol: Nb # 114 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 112supercell: lattice: - [ 15.333603620000000, 0.000000060000000, 0.000000000000000 ] # a - [ -7.666801860000000, 13.279290220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.336168120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.406729050000000, 0.332424960000000, 0.499753320000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.667575040000000, 0.074304090000000, 0.499753320000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.925695910000000, 0.593270950000000, 0.499753320000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.593270950000000, 0.667575040000000, 0.500246680000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.332424960000000, 0.925695910000000, 0.500246680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.074304090000000, 0.406729050000000, 0.500246680000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.433446860000000, 0.191828870000000, 0.555321940000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.808171130000000, 0.241618000000000, 0.555321940000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.758382000000000, 0.566553140000000, 0.555321940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.566553140000000, 0.808171130000000, 0.444678060000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.191828870000000, 0.758382000000000, 0.444678060000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.241618000000000, 0.433446860000000, 0.444678060000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.098160360000000, 0.985773460000000, 0.878055710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.014226540000000, 0.112386930000000, 0.878055710000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.836887830000000, 0.848322420000000, 0.634246550000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.011434590000000, 0.163112170000000, 0.634246550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.151677580000000, 0.988565410000000, 0.634246550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.163112170000000, 0.151677580000000, 0.365753450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.988565410000000, 0.836887830000000, 0.365753450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.848322420000000, 0.011434590000000, 0.365753450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.112386930000000, 0.098160360000000, 0.121944290000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.985773460000000, 0.887613070000000, 0.121944290000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.901839640000000, 0.014226540000000, 0.121944290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.887613070000000, 0.901839640000000, 0.878055710000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.073395720000000, 0.665758290000000, 0.833086650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.334241710000000, 0.407637430000000, 0.833086650000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.592362570000000, 0.926604280000000, 0.833086650000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.259937610000000, 0.000908380000000, 0.833580020000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.999091620000000, 0.259029240000000, 0.833580020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.740970760000000, 0.740062390000000, 0.833580020000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.100113520000000, 0.525162200000000, 0.888655280000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.474837800000000, 0.574951330000000, 0.888655280000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.425048670000000, 0.899886480000000, 0.888655280000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.233219810000000, 0.141504460000000, 0.778011390000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.858495540000000, 0.091715340000000, 0.778011390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.908284660000000, 0.766780190000000, 0.778011390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.764827030000000, 0.319106790000000, 0.211389040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.680893210000000, 0.445720260000000, 0.211389040000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.503554500000000, 0.181655760000000, 0.967579880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.678101260000000, 0.496445500000000, 0.967579880000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.818344240000000, 0.321898740000000, 0.967579880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.829778830000000, 0.485010910000000, 0.699086780000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.655232080000000, 0.170221170000000, 0.699086780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.514989090000000, 0.344767920000000, 0.699086780000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.779053600000000, 0.431493700000000, 0.455277630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.652440120000000, 0.220946400000000, 0.455277630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.568506300000000, 0.347559880000000, 0.455277630000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.554279740000000, 0.235172970000000, 0.211389040000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 49 coordinates: [ 0.740062390000000, 0.999091620000000, 0.166419980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.000908380000000, 0.740970760000000, 0.166419980000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 51 coordinates: [ 0.259029240000000, 0.259937610000000, 0.166419980000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 52 coordinates: [ 0.926604280000000, 0.334241710000000, 0.166913350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 53 coordinates: [ 0.665758290000000, 0.592362570000000, 0.166913350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.407637430000000, 0.073395720000000, 0.166913350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 55 coordinates: [ 0.766780190000000, 0.858495540000000, 0.221988610000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.141504460000000, 0.908284660000000, 0.221988610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.091715340000000, 0.233219810000000, 0.221988610000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.899886480000000, 0.474837800000000, 0.111344720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.525162200000000, 0.425048670000000, 0.111344720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.574951330000000, 0.100113520000000, 0.111344720000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.431493700000000, 0.652440120000000, 0.544722370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.347559880000000, 0.779053600000000, 0.544722370000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.170221170000000, 0.514989090000000, 0.300913220000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.344767920000000, 0.829778830000000, 0.300913220000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.485010910000000, 0.655232080000000, 0.300913220000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.496445500000000, 0.818344240000000, 0.032420120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.321898740000000, 0.503554500000000, 0.032420120000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.181655760000000, 0.678101260000000, 0.032420120000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.445720260000000, 0.764827030000000, 0.788610960000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.319106790000000, 0.554279740000000, 0.788610960000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.235172970000000, 0.680893210000000, 0.788610960000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.220946400000000, 0.568506300000000, 0.544722370000000 ] mass: 15.999400 reduced_to: 24 - symbol: S # 73 coordinates: [ 0.967514620000000, 0.159016160000000, 0.775863460000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.840983840000000, 0.808498470000000, 0.775863460000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 75 coordinates: [ 0.191501530000000, 0.032485380000000, 0.775863460000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.032485380000000, 0.840983840000000, 0.224136540000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.159016160000000, 0.191501530000000, 0.224136540000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.808498470000000, 0.967514620000000, 0.224136540000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 79 coordinates: [ 0.634181290000000, 0.492349490000000, 0.109196790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.507650510000000, 0.141831800000000, 0.109196790000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 81 coordinates: [ 0.858168200000000, 0.365818710000000, 0.109196790000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 82 coordinates: [ 0.699152040000000, 0.174317180000000, 0.557469880000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 83 coordinates: [ 0.825682820000000, 0.524834870000000, 0.557469880000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 84 coordinates: [ 0.475165130000000, 0.300847960000000, 0.557469880000000 ] mass: 32.065000 reduced_to: 78 - symbol: S # 85 coordinates: [ 0.300847960000000, 0.825682820000000, 0.442530120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 86 coordinates: [ 0.174317180000000, 0.475165130000000, 0.442530120000000 ] mass: 32.065000 reduced_to: 74 - symbol: S # 87 coordinates: [ 0.524834870000000, 0.699152040000000, 0.442530120000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 88 coordinates: [ 0.365818710000000, 0.507650510000000, 0.890803210000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 89 coordinates: [ 0.492349490000000, 0.858168200000000, 0.890803210000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 90 coordinates: [ 0.141831800000000, 0.634181290000000, 0.890803210000000 ] mass: 32.065000 reduced_to: 78 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 92 coordinates: [ 0.717806580000000, 0.938034210000000, 0.615185770000000 ] mass: 39.098300 reduced_to: 92 - symbol: K # 93 coordinates: [ 0.061965790000000, 0.779772370000000, 0.615185770000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.220227630000000, 0.282193420000000, 0.615185770000000 ] mass: 39.098300 reduced_to: 94 - symbol: K # 95 coordinates: [ 0.282193420000000, 0.061965790000000, 0.384814230000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 96 coordinates: [ 0.938034210000000, 0.220227630000000, 0.384814230000000 ] mass: 39.098300 reduced_to: 96 - symbol: K # 97 coordinates: [ 0.779772370000000, 0.717806580000000, 0.384814230000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 99 coordinates: [ 0.384473240000000, 0.271367540000000, 0.948519100000000 ] mass: 39.098300 reduced_to: 92 - symbol: K # 100 coordinates: [ 0.728632460000000, 0.113105700000000, 0.948519100000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 101 coordinates: [ 0.886894300000000, 0.615526760000000, 0.948519100000000 ] mass: 39.098300 reduced_to: 94 - symbol: K # 102 coordinates: [ 0.948860090000000, 0.395299130000000, 0.718147560000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 103 coordinates: [ 0.604700870000000, 0.553560960000000, 0.718147560000000 ] mass: 39.098300 reduced_to: 96 - symbol: K # 104 coordinates: [ 0.446439040000000, 0.051139910000000, 0.718147560000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 106 coordinates: [ 0.051139910000000, 0.604700870000000, 0.281852440000000 ] mass: 39.098300 reduced_to: 92 - symbol: K # 107 coordinates: [ 0.395299130000000, 0.446439040000000, 0.281852440000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 108 coordinates: [ 0.553560960000000, 0.948860090000000, 0.281852440000000 ] mass: 39.098300 reduced_to: 94 - symbol: K # 109 coordinates: [ 0.615526760000000, 0.728632460000000, 0.051480900000000 ] mass: 39.098300 reduced_to: 95 - symbol: K # 110 coordinates: [ 0.271367540000000, 0.886894300000000, 0.051480900000000 ] mass: 39.098300 reduced_to: 96 - symbol: K # 111 coordinates: [ 0.113105700000000, 0.384473240000000, 0.051480900000000 ] mass: 39.098300 reduced_to: 97 - symbol: Nb # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 112 - symbol: Nb # 113 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 92.906380 reduced_to: 112 - symbol: Nb # 114 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 92.906380 reduced_to: 112displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ -0.4274899100000000, 0.1157084100000000, -0.1502018100000000 ] - [ 0.0012042900000000, -0.0012419100000000, -0.0000627000000000 ] - [ 0.0006994100000000, 0.0015374700000000, -0.0000492300000000 ] - [ -0.0007419300000000, -0.0003791700000000, -0.0002151200000000 ] - [ -0.0000150800000000, -0.0015410600000000, -0.0003412300000000 ] - [ 0.0024201500000000, 0.0001329500000000, -0.0004223500000000 ] - [ 0.0061654500000000, -0.0110860600000000, 0.0085000400000000 ] - [ 0.0019418600000000, 0.0004217000000000, 0.0009992600000000 ] - [ -0.0005851400000000, 0.0014446900000000, 0.0010471100000000 ] - [ -0.0001287200000000, -0.0009513000000000, -0.0008735800000000 ] - [ 0.0001389400000000, -0.0005949000000000, -0.0006612100000000 ] - [ 0.0043995500000000, -0.0019527400000000, -0.0003798200000000 ] - [ -0.0004488900000000, 0.0004826600000000, -0.0000135700000000 ] - [ 0.0007308600000000, 0.0001466500000000, -0.0002340200000000 ] - [ -0.0001718500000000, 0.0002662100000000, 0.0003416800000000 ] - [ 0.0016989900000000, 0.0009582200000000, -0.0007803000000000 ] - [ -0.0003337800000000, 0.0006824600000000, 0.0002628200000000 ] - [ 0.0019976500000000, 0.0017532000000000, 0.0025129300000000 ] - [ -0.0000789100000000, 0.0002537700000000, -0.0004333300000000 ] - [ 0.0003038900000000, 0.0001344500000000, -0.0003189400000000 ] - [ 0.0012294200000000, 0.0025002800000000, 0.0025657400000000 ] - [ -0.0007998800000000, 0.0012764200000000, -0.0006668700000000 ] - [ 0.0013273700000000, 0.0004350600000000, -0.0005499500000000 ] - [ 0.0004529600000000, 0.0015747700000000, 0.0008308700000000 ] - [ 0.0010358200000000, -0.0002539800000000, 0.0002013200000000 ] - [ 0.0001801300000000, -0.0018867200000000, -0.0019294700000000 ] - [ -0.0004330900000000, -0.0008567500000000, 0.0001588800000000 ] - [ -0.0020020900000000, 0.0008922000000000, -0.0003533500000000 ] - [ 0.0007289800000000, -0.0004253000000000, -0.0004336700000000 ] - [ 0.0003830200000000, 0.0006190200000000, -0.0000756900000000 ] - [ 0.0007285200000000, -0.0000449000000000, 0.0006237400000000 ] - [ -0.0009332800000000, -0.0010075400000000, 0.0006026500000000 ] - [ 0.0004152500000000, -0.0010238000000000, 0.0007274200000000 ] - [ -0.0013499100000000, 0.0025066600000000, -0.0016424700000000 ] - [ 0.0012999400000000, 0.0002900100000000, -0.0011227600000000 ] - [ -0.0001726100000000, 0.0006966500000000, -0.0006581600000000 ] - [ 0.0054129500000000, 0.0007791900000000, -0.0042627900000000 ] - [ -0.0019789800000000, 0.0033132200000000, -0.0039684200000000 ] - [ -0.0006039800000000, -0.0010032600000000, 0.0003516600000000 ] - [ -0.0012848500000000, 0.0009384400000000, 0.0004446300000000 ] - [ 0.0012658600000000, 0.0000609300000000, -0.0003860900000000 ] - [ 0.0007682400000000, 0.0009623900000000, 0.0002968100000000 ] - [ 0.0012453500000000, -0.0008509700000000, -0.0000259000000000 ] - [ 0.0089547300000000, -0.0041957500000000, 0.0147830200000000 ] - [ 0.0029900700000000, 0.0033643200000000, 0.0014374300000000 ] - [ 0.0028874900000000, -0.0024378500000000, 0.0016465800000000 ] - [ 0.0570867000000000, -0.0018566800000000, -0.0133681400000000 ] - [ -0.0011968000000000, -0.0031723100000000, -0.0028738900000000 ] - [ 0.0010344100000000, -0.0005250800000000, 0.0001826000000000 ] - [ -0.0000136900000000, 0.0011023100000000, 0.0001542400000000 ] - [ 0.0009976500000000, 0.0014200600000000, 0.0016756600000000 ] - [ 0.0023040800000000, 0.0003226400000000, -0.0000171400000000 ] - [ -0.0015769700000000, 0.0010064100000000, 0.0001209000000000 ] - [ -0.0008318800000000, -0.0014381700000000, 0.0001531800000000 ] - [ 0.0003552800000000, -0.0000639500000000, 0.0007166800000000 ] - [ -0.0001555400000000, 0.0005325100000000, 0.0007114200000000 ] - [ 0.0011450700000000, -0.0000248300000000, 0.0013979300000000 ] - [ 0.0006806600000000, 0.0012651700000000, -0.0010395800000000 ] - [ -0.0031892400000000, -0.0007232200000000, -0.0003278200000000 ] - [ 0.0008253200000000, -0.0012895900000000, -0.0009039400000000 ] - [ -0.0000572300000000, -0.0010906800000000, -0.0001935500000000 ] - [ 0.0012317700000000, -0.0016782300000000, 0.0009813000000000 ] - [ 0.0014004700000000, -0.0010049700000000, 0.0011256400000000 ] - [ 0.0001775700000000, -0.0003375200000000, 0.0004471200000000 ] - [ -0.0000695800000000, -0.0012955100000000, -0.0001170900000000 ] - [ 0.0002951800000000, -0.0004921600000000, -0.0002504100000000 ] - [ 0.0005386700000000, -0.0012794400000000, -0.0000494100000000 ] - [ 0.0002008400000000, 0.0000372200000000, -0.0003897000000000 ] - [ -0.0003705300000000, -0.0019489600000000, -0.0011013800000000 ] - [ 0.0006004100000000, -0.0016875100000000, 0.0008367300000000 ] - [ 0.0015356800000000, 0.0000286900000000, -0.0008998900000000 ] - [ 0.0003577000000000, -0.0014619100000000, -0.0011068500000000 ] - [ -0.0023796600000000, -0.0012337100000000, 0.0027779800000000 ] - [ 0.0008985400000000, -0.0012326200000000, 0.0004506100000000 ] - [ 0.0018168400000000, -0.0026952500000000, 0.0012639800000000 ] - [ 0.0007213700000000, -0.0007417100000000, -0.0004906300000000 ] - [ -0.0042298700000000, -0.0030837300000000, -0.0056550600000000 ] - [ -0.0009741900000000, -0.0004706800000000, -0.0006918300000000 ] - [ 0.0066008700000000, -0.0027336500000000, 0.0027438300000000 ] - [ 0.0015853200000000, 0.0048987000000000, 0.0020871600000000 ] - [ -0.0052423800000000, -0.0021175200000000, 0.0034203700000000 ] - [ -0.0048383100000000, 0.0030682900000000, -0.0026562700000000 ] - [ -0.0019985600000000, -0.0054912400000000, -0.0030630100000000 ] - [ 0.3592101600000000, -0.1014510100000000, 0.1317357600000000 ] - [ -0.0011180800000000, 0.0012306700000000, 0.0003944400000000 ] - [ -0.0051846900000000, 0.0032256300000000, 0.0013347000000000 ] - [ -0.0000719600000000, 0.0024691000000000, 0.0015614500000000 ] - [ -0.0002716600000000, 0.0050720900000000, -0.0007767600000000 ] - [ -0.0010825700000000, 0.0019365700000000, -0.0003734100000000 ] - [ -0.0010588200000000, -0.0005279000000000, -0.0004313600000000 ] - [ -0.0003422600000000, -0.0008426900000000, 0.0000495900000000 ] - [ -0.0005352200000000, -0.0001500800000000, -0.0001764100000000 ] - [ 0.0004207700000000, -0.0003700900000000, -0.0002279500000000 ] - [ 0.0014651700000000, 0.0002655700000000, -0.0007246100000000 ] - [ 0.0025927300000000, -0.0005284600000000, 0.0003736200000000 ] - [ -0.0019431600000000, -0.0001006300000000, 0.0000078200000000 ] - [ 0.0007768400000000, -0.0010532900000000, 0.0001427900000000 ] - [ -0.0014263200000000, -0.0002335500000000, -0.0010128300000000 ] - [ 0.0026147100000000, -0.0005580200000000, -0.0006623400000000 ] - [ -0.0003221700000000, 0.0007557300000000, -0.0000815500000000 ] - [ -0.0005999000000000, -0.0004607400000000, -0.0001316900000000 ] - [ -0.0011612600000000, 0.0003728600000000, 0.0001691500000000 ] - [ 0.0016839300000000, -0.0011657100000000, 0.0005783800000000 ] - [ 0.0002301500000000, 0.0017113200000000, -0.0007386400000000 ] - [ -0.0003339600000000, 0.0006601400000000, -0.0001204000000000 ] - [ -0.0009552100000000, -0.0008478100000000, -0.0000959000000000 ] - [ 0.0016390000000000, 0.0006059300000000, -0.0008943600000000 ] - [ -0.0006628200000000, 0.0013054300000000, -0.0000796200000000 ] - [ 0.0005725500000000, 0.0006318200000000, 0.0001156800000000 ] - [ -0.0002753000000000, 0.0002636400000000, 0.0001933500000000 ] - [ -0.0007582100000000, -0.0003316800000000, 0.0000464900000000 ] - [ -0.0018742900000000, -0.0029858500000000, -0.0007059700000000 ] - [ -0.0187679600000000, 0.0018806200000000, 0.0164179400000000 ] - [ -0.0011803500000000, 0.0043107300000000, 0.0007891000000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.4070398100000000, -0.1083469100000000, 0.1401029500000000 ] - [ -0.0009662600000000, 0.0019681700000000, 0.0002226300000000 ] - [ -0.0014518700000000, -0.0016814500000000, 0.0002065900000000 ] - [ 0.0002394400000000, 0.0009383200000000, 0.0000696500000000 ] - [ -0.0002201600000000, 0.0008149200000000, 0.0001870000000000 ] - [ -0.0016735300000000, 0.0000184900000000, 0.0002727000000000 ] - [ -0.0059217900000000, 0.0105986300000000, -0.0069161500000000 ] - [ -0.0017987900000000, 0.0000576800000000, 0.0004836400000000 ] - [ 0.0000884800000000, -0.0015582200000000, 0.0004370200000000 ] - [ -0.0002116700000000, 0.0013160900000000, -0.0006023300000000 ] - [ -0.0002839400000000, 0.0001103100000000, -0.0008164000000000 ] - [ -0.0039062600000000, 0.0020749200000000, -0.0010998200000000 ] - [ -0.0001993500000000, -0.0007768700000000, -0.0000010400000000 ] - [ -0.0001339700000000, -0.0005807500000000, 0.0002427200000000 ] - [ -0.0001136700000000, -0.0004810400000000, 0.0002232200000000 ] - [ -0.0017495200000000, -0.0006050500000000, 0.0013564700000000 ] - [ 0.0006636500000000, -0.0008202600000000, 0.0003067700000000 ] - [ -0.0017111800000000, -0.0015458100000000, -0.0030796300000000 ] - [ 0.0001254600000000, -0.0006101200000000, -0.0001350400000000 ] - [ -0.0006303500000000, 0.0000039100000000, -0.0002512000000000 ] - [ -0.0013037100000000, -0.0032145300000000, -0.0025617400000000 ] - [ 0.0002086700000000, -0.0008463200000000, 0.0006630100000000 ] - [ -0.0006709400000000, -0.0001383200000000, 0.0005584700000000 ] - [ -0.0003771100000000, -0.0008637800000000, -0.0008394100000000 ] - [ -0.0005259400000000, -0.0003282600000000, -0.0000071300000000 ] - [ 0.0000776600000000, 0.0026094500000000, 0.0021263100000000 ] - [ -0.0003198100000000, 0.0007183900000000, 0.0000351100000000 ] - [ 0.0014975100000000, -0.0003070500000000, 0.0002203800000000 ] - [ -0.0009798300000000, -0.0003028600000000, 0.0002997700000000 ] - [ 0.0003658300000000, -0.0004871800000000, -0.0000562600000000 ] - [ -0.0003786900000000, -0.0003108900000000, 0.0007807300000000 ] - [ 0.0010803200000000, 0.0014946800000000, 0.0008007000000000 ] - [ -0.0008866600000000, 0.0008917500000000, 0.0006769000000000 ] - [ 0.0010025900000000, -0.0021273600000000, 0.0001087600000000 ] - [ -0.0014475800000000, -0.0007829100000000, -0.0004076800000000 ] - [ 0.0006417800000000, -0.0005636500000000, -0.0008728300000000 ] - [ -0.0060245300000000, -0.0010644000000000, 0.0043638400000000 ] - [ 0.0025506000000000, -0.0037282100000000, 0.0040879400000000 ] - [ 0.0002930300000000, 0.0007988300000000, 0.0001852700000000 ] - [ 0.0012530400000000, -0.0005662600000000, 0.0000918800000000 ] - [ -0.0009356900000000, -0.0002267700000000, 0.0009259700000000 ] - [ -0.0004764200000000, -0.0007471600000000, -0.0009185100000000 ] - [ -0.0012192900000000, 0.0004841600000000, -0.0005928100000000 ] - [ -0.0093261400000000, 0.0042885500000000, -0.0151661800000000 ] - [ -0.0030501200000000, -0.0040684200000000, -0.0014815400000000 ] - [ -0.0034875700000000, 0.0028549300000000, -0.0016927700000000 ] - [ -0.0549318300000000, 0.0021967600000000, 0.0130767300000000 ] - [ 0.0012598700000000, 0.0038569300000000, 0.0029857600000000 ] - [ -0.0005265400000000, -0.0000620300000000, -0.0000510700000000 ] - [ 0.0002689000000000, -0.0003737900000000, -0.0000194500000000 ] - [ -0.0017409000000000, -0.0015503500000000, -0.0015491900000000 ] - [ -0.0028049200000000, 0.0002682200000000, -0.0001852200000000 ] - [ 0.0013141600000000, -0.0017311400000000, -0.0003220200000000 ] - [ 0.0015832200000000, 0.0015730400000000, -0.0003499900000000 ] - [ -0.0000045000000000, -0.0003123900000000, 0.0008156100000000 ] - [ 0.0003051600000000, -0.0000419600000000, 0.0008223300000000 ] - [ -0.0016124400000000, -0.0001047100000000, 0.0001314700000000 ] - [ -0.0010221200000000, -0.0009079000000000, -0.0003708400000000 ] - [ 0.0030327600000000, 0.0002344000000000, -0.0010734500000000 ] - [ -0.0003652800000000, 0.0014156900000000, -0.0005059600000000 ] - [ -0.0006063800000000, 0.0007821700000000, 0.0002470700000000 ] - [ -0.0006219500000000, 0.0012433400000000, -0.0009161600000000 ] - [ -0.0016967700000000, 0.0007974200000000, -0.0005027800000000 ] - [ -0.0002078800000000, 0.0007043100000000, 0.0001811900000000 ] - [ 0.0004057300000000, 0.0011358600000000, 0.0007461300000000 ] - [ 0.0000108800000000, 0.0006926000000000, -0.0002935500000000 ] - [ -0.0005161800000000, 0.0009087200000000, -0.0004987800000000 ] - [ -0.0005281800000000, 0.0001328600000000, -0.0001559500000000 ] - [ 0.0002890000000000, 0.0012272800000000, 0.0009621000000000 ] - [ -0.0011906200000000, 0.0021213600000000, -0.0009816200000000 ] - [ -0.0008684400000000, 0.0002681500000000, 0.0007598100000000 ] - [ -0.0002762900000000, 0.0022060400000000, 0.0011728200000000 ] - [ 0.0024991000000000, 0.0000021100000000, -0.0009279100000000 ] - [ 0.0001441600000000, 0.0019546400000000, 0.0014164500000000 ] - [ -0.0029510100000000, 0.0031996000000000, 0.0006037700000000 ] - [ -0.0008414400000000, 0.0019772000000000, -0.0013713000000000 ] - [ 0.0031805200000000, 0.0023645300000000, 0.0037955300000000 ] - [ 0.0020989500000000, -0.0000397600000000, -0.0011695600000000 ] - [ -0.0064472200000000, 0.0014864100000000, -0.0008842500000000 ] - [ -0.0005338900000000, -0.0041612200000000, -0.0002320000000000 ] - [ 0.0040974100000000, 0.0026312300000000, -0.0015574000000000 ] - [ 0.0047441600000000, -0.0018212700000000, 0.0007780900000000 ] - [ 0.0009871300000000, 0.0047427600000000, 0.0011837000000000 ] - [ -0.3380444200000000, 0.0931677100000000, -0.1236102700000000 ] - [ 0.0012120000000000, -0.0024713800000000, 0.0014630800000000 ] - [ 0.0062056600000000, -0.0025193900000000, 0.0005234000000000 ] - [ -0.0010850200000000, -0.0019282800000000, 0.0002946200000000 ] - [ 0.0001510000000000, -0.0038271100000000, -0.0010631400000000 ] - [ 0.0000518200000000, -0.0026536700000000, -0.0014693700000000 ] - [ 0.0021877400000000, -0.0000036100000000, -0.0014088900000000 ] - [ 0.0003409000000000, 0.0008450100000000, -0.0000491800000000 ] - [ 0.0002345100000000, -0.0008708600000000, -0.0000747600000000 ] - [ 0.0006158100000000, 0.0006191500000000, -0.0000239500000000 ] - [ -0.0025305500000000, 0.0004149300000000, 0.0006282100000000 ] - [ -0.0022991200000000, 0.0015258900000000, -0.0001302800000000 ] - [ 0.0009038600000000, -0.0001496500000000, 0.0002449600000000 ] - [ -0.0000365500000000, 0.0002821000000000, 0.0001075300000000 ] - [ 0.0014370300000000, 0.0002346600000000, 0.0010123300000000 ] - [ -0.0029162800000000, -0.0004675200000000, 0.0004262900000000 ] - [ 0.0013589400000000, -0.0005002800000000, -0.0001607400000000 ] - [ -0.0001359300000000, 0.0012298400000000, -0.0001099600000000 ] - [ 0.0014594000000000, 0.0006504400000000, 0.0000702600000000 ] - [ -0.0027110000000000, 0.0009371500000000, -0.0003206200000000 ] - [ 0.0005135200000000, -0.0024903000000000, 0.0009846300000000 ] - [ 0.0003336800000000, -0.0006610400000000, 0.0001261400000000 ] - [ 0.0006537400000000, -0.0001795400000000, -0.0001438600000000 ] - [ -0.0006362400000000, -0.0002995000000000, 0.0005807300000000 ] - [ -0.0000744300000000, -0.0005309100000000, -0.0001606400000000 ] - [ -0.0002727200000000, 0.0003931200000000, 0.0001271000000000 ] - [ -0.0007607900000000, -0.0005167500000000, 0.0000497300000000 ] - [ 0.0014927000000000, -0.0004398500000000, 0.0001960900000000 ] - [ 0.0018683800000000, 0.0029939900000000, 0.0007054900000000 ] - [ 0.0186364300000000, -0.0018432100000000, -0.0163411900000000 ] - [ 0.0011740600000000, -0.0043196000000000, -0.0007718000000000 ]- atom: 1 displacement: [ -0.0050000000375821, 0.0086602540161464, 0.0000000000000000 ] forces: - [ 0.2993337800000000, -0.1466193500000000, 0.1125641100000000 ] - [ -0.0006385200000000, 0.0011632500000000, 0.0003294500000000 ] - [ -0.0006850000000000, -0.0008646400000000, 0.0000693700000000 ] - [ -0.0005696100000000, 0.0016736100000000, -0.0001722100000000 ] - [ -0.0005729300000000, 0.0017406000000000, 0.0004154400000000 ] - [ -0.0012318000000000, -0.0001361100000000, 0.0002625900000000 ] - [ -0.0371148500000000, 0.0200888300000000, -0.0169776800000000 ] - [ -0.0012226600000000, -0.0001082500000000, 0.0007994500000000 ] - [ 0.0006013600000000, -0.0009625200000000, 0.0005594000000000 ] - [ -0.0005387500000000, 0.0016719000000000, -0.0006249300000000 ] - [ -0.0002621700000000, 0.0004812700000000, -0.0007506300000000 ] - [ -0.0031239500000000, 0.0012144500000000, -0.0008242700000000 ] - [ 0.0009985000000000, -0.0001233000000000, -0.0009375500000000 ] - [ 0.0003033600000000, -0.0005840300000000, 0.0002558700000000 ] - [ 0.0000380400000000, -0.0000729200000000, 0.0002845600000000 ] - [ -0.0008279000000000, -0.0003474500000000, 0.0008299000000000 ] - [ 0.0008398800000000, -0.0000746300000000, -0.0001000200000000 ] - [ 0.0001061300000000, -0.0011158300000000, -0.0006082000000000 ] - [ 0.0002712500000000, -0.0001887000000000, -0.0002506100000000 ] - [ -0.0003207100000000, 0.0001528400000000, -0.0002668000000000 ] - [ -0.0005876200000000, -0.0020210900000000, -0.0010812800000000 ] - [ 0.0001444700000000, -0.0002509000000000, 0.0003405200000000 ] - [ 0.0002189200000000, 0.0001123500000000, 0.0000209700000000 ] - [ 0.0001688200000000, 0.0002850600000000, -0.0000870500000000 ] - [ -0.0003489900000000, -0.0001937700000000, 0.0000163000000000 ] - [ -0.0003480800000000, 0.0016541400000000, 0.0017088300000000 ] - [ -0.0004609700000000, 0.0006536100000000, 0.0000522300000000 ] - [ 0.0011459500000000, 0.0003272300000000, -0.0002356500000000 ] - [ -0.0005228200000000, -0.0005728700000000, 0.0000625500000000 ] - [ 0.0007552500000000, 0.0002665400000000, -0.0001143000000000 ] - [ -0.0002387700000000, -0.0001727300000000, 0.0007855300000000 ] - [ 0.0003144100000000, 0.0010264000000000, 0.0008729800000000 ] - [ -0.0012221600000000, 0.0010775700000000, 0.0005422700000000 ] - [ 0.0009756500000000, -0.0003974300000000, -0.0009709200000000 ] - [ -0.0007377300000000, -0.0005455600000000, -0.0005737200000000 ] - [ 0.0006246400000000, -0.0000776500000000, -0.0008210200000000 ] - [ -0.0027932200000000, -0.0007114200000000, 0.0020130300000000 ] - [ 0.0021531400000000, -0.0028054400000000, 0.0028367400000000 ] - [ -0.0000828400000000, -0.0000282300000000, -0.0000348600000000 ] - [ 0.0011497900000000, -0.0002365600000000, 0.0000713700000000 ] - [ -0.0004337600000000, -0.0002412100000000, 0.0004853000000000 ] - [ -0.0000182000000000, -0.0004786200000000, -0.0005946300000000 ] - [ -0.0013740400000000, -0.0000217100000000, -0.0000792000000000 ] - [ 0.0029840900000000, -0.0122703500000000, 0.0006360800000000 ] - [ -0.0017163600000000, -0.0026747500000000, -0.0009761700000000 ] - [ -0.0017260000000000, 0.0001951900000000, -0.0000019400000000 ] - [ -0.0168272700000000, -0.0087005000000000, 0.0049335400000000 ] - [ 0.0000795700000000, 0.0010787700000000, 0.0011117300000000 ] - [ -0.0001151000000000, -0.0000595900000000, -0.0000151800000000 ] - [ 0.0002822800000000, 0.0003728500000000, 0.0001132300000000 ] - [ -0.0012587300000000, -0.0017631700000000, -0.0004564900000000 ] - [ -0.0015045800000000, 0.0002603200000000, -0.0001867500000000 ] - [ 0.0010194700000000, -0.0010869300000000, -0.0003961100000000 ] - [ 0.0004327600000000, 0.0005642900000000, 0.0002171700000000 ] - [ 0.0001471400000000, 0.0001250800000000, 0.0007511200000000 ] - [ 0.0006093400000000, 0.0005936500000000, 0.0009342200000000 ] - [ -0.0005962300000000, -0.0005690800000000, 0.0007100400000000 ] - [ -0.0006084900000000, -0.0004579900000000, -0.0005462700000000 ] - [ 0.0024371000000000, 0.0001250300000000, -0.0013780900000000 ] - [ -0.0004191000000000, 0.0006815100000000, -0.0006407300000000 ] - [ -0.0014780200000000, 0.0008173200000000, 0.0006851900000000 ] - [ -0.0010335000000000, 0.0017720600000000, -0.0012270800000000 ] - [ -0.0013290400000000, 0.0005455700000000, -0.0002512500000000 ] - [ -0.0004302200000000, 0.0009159100000000, 0.0003823400000000 ] - [ 0.0000243900000000, 0.0012707400000000, 0.0006940000000000 ] - [ -0.0001461700000000, 0.0007556500000000, -0.0003990700000000 ] - [ -0.0006670800000000, 0.0006094600000000, -0.0006285200000000 ] - [ -0.0004581300000000, 0.0002447600000000, -0.0001028800000000 ] - [ 0.0001861900000000, 0.0012638900000000, 0.0009546200000000 ] - [ -0.0013599100000000, 0.0019546100000000, -0.0010751900000000 ] - [ -0.0007869400000000, 0.0003405800000000, 0.0006747700000000 ] - [ -0.0003334000000000, 0.0016860200000000, 0.0008143100000000 ] - [ 0.0010323300000000, 0.0000639500000000, -0.0000818100000000 ] - [ -0.0002768900000000, 0.0002909200000000, 0.0010228400000000 ] - [ -0.0032621100000000, 0.0003673900000000, 0.0019622400000000 ] - [ -0.0010171500000000, 0.0006011400000000, -0.0011679600000000 ] - [ 0.0010921800000000, 0.0025600700000000, -0.0000998400000000 ] - [ 0.0011041500000000, -0.0007241400000000, -0.0008566300000000 ] - [ -0.0051140300000000, 0.0004931700000000, -0.0000617300000000 ] - [ 0.0009653800000000, -0.0010461900000000, 0.0004212000000000 ] - [ 0.0018927000000000, 0.0014359700000000, -0.0001428400000000 ] - [ 0.0033119800000000, -0.0002234700000000, -0.0011207100000000 ] - [ -0.0005498300000000, 0.0028065500000000, 0.0003770600000000 ] - [ -0.2476793300000000, 0.1473135400000000, -0.0939808000000000 ] - [ 0.0018036700000000, -0.0037573900000000, 0.0011866300000000 ] - [ 0.0049523500000000, -0.0015932900000000, 0.0005548800000000 ] - [ 0.0006370600000000, -0.0025200400000000, 0.0003091300000000 ] - [ 0.0009546000000000, -0.0025097700000000, -0.0008020100000000 ] - [ 0.0005431100000000, -0.0027670400000000, -0.0013891400000000 ] - [ 0.0018773400000000, -0.0002615600000000, -0.0014156300000000 ] - [ -0.0001445300000000, 0.0003086400000000, -0.0000367000000000 ] - [ 0.0000424200000000, -0.0009539000000000, -0.0001522700000000 ] - [ 0.0004955100000000, 0.0000481800000000, -0.0000416800000000 ] - [ -0.0000415100000000, 0.0022493500000000, -0.0005079900000000 ] - [ -0.0020426500000000, -0.0012149900000000, -0.0015978900000000 ] - [ 0.0002324800000000, 0.0000115600000000, 0.0001732100000000 ] - [ -0.0001771600000000, -0.0004053000000000, 0.0001755500000000 ] - [ 0.0007576900000000, 0.0006615700000000, 0.0007746400000000 ] - [ -0.0016636400000000, 0.0004202100000000, 0.0004277300000000 ] - [ 0.0010764200000000, -0.0001902700000000, -0.0000902500000000 ] - [ -0.0003717300000000, 0.0007024000000000, -0.0001377700000000 ] - [ 0.0009020900000000, 0.0007080000000000, 0.0000807200000000 ] - [ -0.0027240200000000, -0.0008202900000000, -0.0014029700000000 ] - [ 0.0014472100000000, -0.0029686400000000, 0.0018978900000000 ] - [ 0.0004553100000000, -0.0006665200000000, 0.0001177300000000 ] - [ 0.0003490900000000, -0.0004842900000000, -0.0001297800000000 ] - [ -0.0006743500000000, 0.0021089000000000, -0.0014058200000000 ] - [ 0.0000209200000000, -0.0003868200000000, -0.0001584600000000 ] - [ -0.0001473200000000, 0.0001000600000000, 0.0001894400000000 ] - [ -0.0005469500000000, -0.0006640100000000, 0.0001082300000000 ] - [ 0.0011251000000000, -0.0001900900000000, 0.0001935700000000 ] - [ -0.0004376900000000, 0.0014683400000000, 0.0006483200000000 ] - [ 0.0084612500000000, 0.0018221800000000, -0.0085782800000000 ] - [ 0.0020651900000000, -0.0044217100000000, -0.0006658700000000 ]- atom: 1 displacement: [ 0.0050000000375821, -0.0086602540161464, 0.0000000000000000 ] forces: - [ -0.3118035000000000, 0.1487522200000000, -0.1182135200000000 ] - [ 0.0008730500000000, -0.0004256800000000, -0.0001743400000000 ] - [ -0.0000682400000000, 0.0007076200000000, 0.0000850600000000 ] - [ 0.0000589200000000, -0.0010997600000000, 0.0000256400000000 ] - [ 0.0003404900000000, -0.0024801600000000, -0.0005733600000000 ] - [ 0.0019696500000000, 0.0002819600000000, -0.0004082400000000 ] - [ 0.0385647400000000, -0.0214144900000000, 0.0189806900000000 ] - [ 0.0013610200000000, 0.0005940400000000, 0.0006750800000000 ] - [ -0.0010815800000000, 0.0008331000000000, 0.0009183100000000 ] - [ 0.0001934300000000, -0.0012999100000000, -0.0008500100000000 ] - [ 0.0001148500000000, -0.0009727800000000, -0.0007275400000000 ] - [ 0.0036040600000000, -0.0010931100000000, -0.0006501500000000 ] - [ -0.0016475100000000, -0.0001730000000000, 0.0009300800000000 ] - [ 0.0002905700000000, 0.0001628100000000, -0.0002484000000000 ] - [ -0.0003199800000000, -0.0001452500000000, 0.0002910000000000 ] - [ 0.0007766800000000, 0.0007061400000000, -0.0002467700000000 ] - [ -0.0005130000000000, -0.0000579200000000, 0.0006804100000000 ] - [ 0.0001833500000000, 0.0013322200000000, 0.0000427500000000 ] - [ -0.0002225800000000, -0.0001698500000000, -0.0003249400000000 ] - [ -0.0000092400000000, -0.0000152600000000, -0.0003103700000000 ] - [ 0.0005189200000000, 0.0013124800000000, 0.0010863900000000 ] - [ -0.0007391400000000, 0.0006740100000000, -0.0003498000000000 ] - [ 0.0004320100000000, 0.0001899500000000, -0.0000172500000000 ] - [ -0.0000991600000000, 0.0004248100000000, 0.0000835600000000 ] - [ 0.0008565000000000, -0.0003900600000000, 0.0001763400000000 ] - [ 0.0006001500000000, -0.0009377700000000, -0.0015104400000000 ] - [ -0.0002883900000000, -0.0007901500000000, 0.0001403500000000 ] - [ -0.0016647800000000, 0.0002600400000000, 0.0001048000000000 ] - [ 0.0002714200000000, -0.0001543400000000, -0.0001976100000000 ] - [ -0.0000010900000000, -0.0001297500000000, -0.0000174500000000 ] - [ 0.0005847500000000, -0.0001827200000000, 0.0006180800000000 ] - [ -0.0001715600000000, -0.0005411800000000, 0.0005318600000000 ] - [ 0.0007574700000000, -0.0012139600000000, 0.0008643800000000 ] - [ -0.0013284100000000, 0.0007803500000000, -0.0005628500000000 ] - [ 0.0005960200000000, 0.0000590800000000, -0.0009569400000000 ] - [ -0.0001590600000000, 0.0002117200000000, -0.0007083000000000 ] - [ 0.0021183600000000, 0.0004093500000000, -0.0018574300000000 ] - [ -0.0015538900000000, 0.0023653900000000, -0.0026779500000000 ] - [ -0.0002219300000000, -0.0001690700000000, 0.0005903900000000 ] - [ -0.0011718700000000, 0.0006034700000000, 0.0004722300000000 ] - [ 0.0007622600000000, 0.0000789700000000, 0.0000752000000000 ] - [ 0.0003079000000000, 0.0006907900000000, -0.0000427600000000 ] - [ 0.0014133900000000, -0.0003370600000000, -0.0005580300000000 ] - [ -0.0036275900000000, 0.0125799800000000, -0.0014628200000000 ] - [ 0.0016350100000000, 0.0019312500000000, 0.0009090900000000 ] - [ 0.0010996700000000, 0.0002595200000000, -0.0000799100000000 ] - [ 0.0173821500000000, 0.0091652200000000, -0.0049254000000000 ] - [ -0.0000015800000000, -0.0003450300000000, -0.0009596800000000 ] - [ 0.0006232900000000, -0.0005243900000000, 0.0001456700000000 ] - [ -0.0000283700000000, 0.0003487700000000, 0.0000189600000000 ] - [ 0.0005101500000000, 0.0016239400000000, 0.0005859400000000 ] - [ 0.0009820100000000, 0.0003275500000000, -0.0000123900000000 ] - [ -0.0012687100000000, 0.0003554000000000, 0.0001931400000000 ] - [ 0.0003294000000000, -0.0004153400000000, -0.0004192400000000 ] - [ 0.0002031900000000, -0.0004926300000000, 0.0007793400000000 ] - [ -0.0004667000000000, -0.0001082100000000, 0.0005964900000000 ] - [ 0.0001343700000000, 0.0004332900000000, 0.0008197800000000 ] - [ 0.0002622900000000, 0.0008010400000000, -0.0008578800000000 ] - [ -0.0025692400000000, -0.0006100200000000, -0.0000300000000000 ] - [ 0.0008758400000000, -0.0005408000000000, -0.0007638500000000 ] - [ 0.0008197800000000, -0.0011305800000000, -0.0006297600000000 ] - [ 0.0016407200000000, -0.0021891500000000, 0.0012858200000000 ] - [ 0.0010294100000000, -0.0007556200000000, 0.0008783700000000 ] - [ 0.0003996200000000, -0.0005520900000000, 0.0002491800000000 ] - [ 0.0003082500000000, -0.0014226000000000, -0.0000584800000000 ] - [ 0.0004532200000000, -0.0005536400000000, -0.0001505200000000 ] - [ 0.0006870200000000, -0.0009796500000000, 0.0000720000000000 ] - [ 0.0001268200000000, -0.0000794200000000, -0.0004526400000000 ] - [ -0.0002497000000000, -0.0019700800000000, -0.0010855000000000 ] - [ 0.0007688600000000, -0.0015405400000000, 0.0009344400000000 ] - [ 0.0014241900000000, -0.0000389300000000, -0.0008017000000000 ] - [ 0.0003916300000000, -0.0009626000000000, -0.0007591400000000 ] - [ -0.0009115100000000, -0.0013044800000000, 0.0019414500000000 ] - [ 0.0013124300000000, 0.0004302600000000, 0.0008436200000000 ] - [ 0.0021457500000000, 0.0001264600000000, -0.0000990700000000 ] - [ 0.0009006900000000, 0.0006428400000000, -0.0006918100000000 ] - [ -0.0021378400000000, -0.0032722800000000, -0.0017754000000000 ] - [ 0.0000240600000000, 0.0002078600000000, -0.0010048300000000 ] - [ 0.0052098000000000, -0.0017246100000000, 0.0019093900000000 ] - [ 0.0000675600000000, 0.0017426200000000, 0.0014183500000000 ] - [ -0.0030131300000000, -0.0008973600000000, 0.0019770100000000 ] - [ -0.0033997500000000, 0.0014432800000000, -0.0007223800000000 ] - [ -0.0004644400000000, -0.0035076500000000, -0.0022329900000000 ] - [ 0.2611633800000000, -0.1500093600000000, 0.0977236700000000 ] - [ -0.0017039700000000, 0.0025309900000000, 0.0006800300000000 ] - [ -0.0039143000000000, 0.0023165600000000, 0.0013067200000000 ] - [ -0.0017759000000000, 0.0030384900000000, 0.0015492000000000 ] - [ -0.0010738500000000, 0.0037602600000000, -0.0010389500000000 ] - [ -0.0015816100000000, 0.0020393000000000, -0.0004569100000000 ] - [ -0.0007303900000000, -0.0002577900000000, -0.0004298700000000 ] - [ 0.0001437700000000, -0.0003088900000000, 0.0000368100000000 ] - [ -0.0003406700000000, -0.0000691200000000, -0.0001034600000000 ] - [ 0.0005402000000000, 0.0002064600000000, -0.0002140100000000 ] - [ -0.0007223400000000, -0.0014838600000000, 0.0002540200000000 ] - [ 0.0023557700000000, 0.0022249000000000, 0.0018620100000000 ] - [ -0.0012652500000000, -0.0002651900000000, 0.0000840200000000 ] - [ 0.0009109900000000, -0.0003620300000000, 0.0000796500000000 ] - [ -0.0007432100000000, -0.0006662700000000, -0.0007755400000000 ] - [ 0.0013579400000000, -0.0014456800000000, -0.0006619000000000 ] - [ -0.0000427200000000, 0.0004417400000000, -0.0001574300000000 ] - [ -0.0003638200000000, 0.0000681700000000, -0.0001082700000000 ] - [ -0.0006022800000000, 0.0003148900000000, 0.0001620000000000 ] - [ 0.0016747200000000, 0.0005764500000000, 0.0016373100000000 ] - [ -0.0007172600000000, 0.0022099000000000, -0.0016690600000000 ] - [ -0.0004523700000000, 0.0006653800000000, -0.0001109400000000 ] - [ -0.0006418300000000, -0.0005356600000000, -0.0001135000000000 ] - [ 0.0016304700000000, -0.0017583600000000, 0.0009945500000000 ] - [ -0.0007595500000000, 0.0011523100000000, -0.0000839800000000 ] - [ 0.0004404700000000, 0.0009209800000000, 0.0000578800000000 ] - [ -0.0004846800000000, 0.0004089100000000, 0.0001379000000000 ] - [ -0.0003853500000000, -0.0005741900000000, 0.0000534600000000 ] - [ 0.0004342600000000, -0.0014667600000000, -0.0006468900000000 ] - [ -0.0083930900000000, -0.0018224400000000, 0.0085046100000000 ] - [ -0.0020512100000000, 0.0044110300000000, 0.0006760800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.1462464000000000, 0.0493749200000000, -0.1315709400000000 ] - [ 0.0002439700000000, 0.0003034900000000, -0.0002656100000000 ] - [ -0.0001265100000000, -0.0000679600000000, -0.0002671800000000 ] - [ -0.0004043500000000, 0.0000848500000000, -0.0004981500000000 ] - [ -0.0000985400000000, -0.0007603100000000, -0.0002515200000000 ] - [ 0.0008671400000000, 0.0001030600000000, -0.0002500300000000 ] - [ 0.0061566000000000, -0.0036994000000000, -0.0130249200000000 ] - [ 0.0003127300000000, 0.0003807800000000, 0.0004399700000000 ] - [ 0.0002086300000000, -0.0000145500000000, 0.0002285500000000 ] - [ -0.0001433400000000, -0.0002079200000000, -0.0009515800000000 ] - [ -0.0000691700000000, -0.0004128700000000, -0.0007654300000000 ] - [ 0.0014500700000000, -0.0002836600000000, -0.0011495200000000 ] - [ -0.0012028000000000, -0.0004484700000000, 0.0007192800000000 ] - [ 0.0003668700000000, -0.0002752000000000, 0.0001578600000000 ] - [ -0.0001417800000000, -0.0000061400000000, 0.0002467700000000 ] - [ -0.0000593800000000, 0.0001601300000000, 0.0002835600000000 ] - [ -0.0000527900000000, -0.0003896400000000, 0.0000546600000000 ] - [ 0.0011381300000000, 0.0009315900000000, 0.0001329200000000 ] - [ 0.0000061400000000, -0.0001353200000000, -0.0003402300000000 ] - [ -0.0001006100000000, 0.0000970900000000, -0.0003019500000000 ] - [ 0.0006518600000000, 0.0012552300000000, 0.0011766700000000 ] - [ -0.0003661200000000, 0.0003922900000000, -0.0000026000000000 ] - [ 0.0003899400000000, 0.0002237600000000, 0.0000286600000000 ] - [ 0.0001542400000000, 0.0007539900000000, 0.0002908400000000 ] - [ 0.0003790400000000, -0.0003148100000000, 0.0001286800000000 ] - [ -0.0009721400000000, 0.0016017100000000, 0.0010965600000000 ] - [ -0.0003327600000000, -0.0002036400000000, 0.0001130100000000 ] - [ -0.0005453300000000, -0.0000730000000000, 0.0000232100000000 ] - [ -0.0000621500000000, -0.0003477100000000, -0.0000294200000000 ] - [ 0.0005107700000000, 0.0004267000000000, -0.0000283800000000 ] - [ 0.0002419800000000, -0.0002111600000000, 0.0007178200000000 ] - [ -0.0004325200000000, 0.0005359500000000, 0.0011703600000000 ] - [ -0.0000160700000000, -0.0003115300000000, 0.0007637500000000 ] - [ -0.0006168800000000, -0.0009678700000000, -0.0006118400000000 ] - [ 0.0000532700000000, -0.0002134300000000, -0.0007496000000000 ] - [ 0.0001967900000000, 0.0001948700000000, -0.0007540500000000 ] - [ -0.0011367800000000, -0.0002121800000000, 0.0006509300000000 ] - [ -0.0000543000000000, -0.0003681700000000, 0.0004671700000000 ] - [ 0.0001547400000000, -0.0007451600000000, 0.0018701300000000 ] - [ -0.0008538100000000, 0.0004256300000000, 0.0023116800000000 ] - [ 0.0006450700000000, 0.0000740000000000, 0.0009504600000000 ] - [ 0.0004186100000000, 0.0004697300000000, -0.0010155500000000 ] - [ 0.0007390300000000, -0.0003951000000000, -0.0011135500000000 ] - [ 0.0407762400000000, -0.0031362200000000, 0.0190438800000000 ] - [ -0.0009564400000000, -0.0013761600000000, -0.0005993200000000 ] - [ -0.0007883000000000, 0.0013329200000000, -0.0008858000000000 ] - [ -0.0229840900000000, -0.0005972900000000, -0.0080493800000000 ] - [ -0.0000257000000000, 0.0012885300000000, 0.0010311200000000 ] - [ 0.0003652800000000, -0.0003198000000000, 0.0000967600000000 ] - [ 0.0001020100000000, 0.0004281100000000, 0.0000826500000000 ] - [ 0.0012232200000000, 0.0013288900000000, 0.0010603100000000 ] - [ -0.0001831700000000, 0.0002366400000000, 0.0002341400000000 ] - [ -0.0006848700000000, -0.0004066700000000, 0.0004644900000000 ] - [ 0.0000879300000000, -0.0000051800000000, 0.0004642500000000 ] - [ 0.0001969300000000, -0.0001934800000000, 0.0007722600000000 ] - [ 0.0000184200000000, 0.0003079300000000, 0.0007692000000000 ] - [ 0.0005605200000000, 0.0000779900000000, 0.0008366900000000 ] - [ -0.0001255100000000, 0.0001785800000000, -0.0004849400000000 ] - [ -0.0015747900000000, -0.0009851600000000, 0.0009888200000000 ] - [ 0.0003643100000000, 0.0000302300000000, -0.0002316800000000 ] - [ 0.0000203300000000, -0.0002923700000000, -0.0004301100000000 ] - [ 0.0004763700000000, -0.0005063200000000, 0.0001628700000000 ] - [ 0.0001809100000000, -0.0003309900000000, 0.0003855300000000 ] - [ 0.0000657200000000, 0.0000427200000000, 0.0002661600000000 ] - [ 0.0001308800000000, -0.0009394900000000, -0.0002346100000000 ] - [ 0.0002218000000000, -0.0000169100000000, -0.0002050500000000 ] - [ -0.0003049000000000, -0.0000461000000000, 0.0012336700000000 ] - [ -0.0001148500000000, 0.0000481200000000, -0.0002703700000000 ] - [ -0.0001100000000000, -0.0006346600000000, -0.0002860100000000 ] - [ -0.0007092700000000, 0.0006934100000000, -0.0001847000000000 ] - [ 0.0004505400000000, 0.0001234300000000, -0.0002113700000000 ] - [ 0.0000438600000000, -0.0002656500000000, -0.0004633900000000 ] - [ -0.0001006000000000, -0.0006421400000000, 0.0008425400000000 ] - [ 0.0004363900000000, -0.0001797700000000, 0.0009249600000000 ] - [ 0.0003302600000000, 0.0019506700000000, 0.0007072500000000 ] - [ 0.0000370600000000, 0.0004433200000000, -0.0008658100000000 ] - [ -0.0031142100000000, -0.0027969400000000, -0.0020557200000000 ] - [ 0.0003598200000000, -0.0002657200000000, -0.0009386900000000 ] - [ 0.0027081500000000, 0.0004297700000000, -0.0017431400000000 ] - [ 0.0003638600000000, 0.0000988100000000, -0.0016097300000000 ] - [ -0.0007297800000000, 0.0002642300000000, -0.0004194400000000 ] - [ -0.0005652400000000, 0.0003311300000000, 0.0007476300000000 ] - [ -0.0010265800000000, 0.0002141100000000, 0.0007256400000000 ] - [ 0.1218549800000000, -0.0375837700000000, 0.1287720400000000 ] - [ -0.0002177500000000, -0.0000165400000000, 0.0009851800000000 ] - [ -0.0008859900000000, 0.0012090700000000, 0.0013059800000000 ] - [ -0.0005946100000000, 0.0010604900000000, 0.0021092500000000 ] - [ 0.0015414900000000, -0.0011190700000000, -0.0026690400000000 ] - [ -0.0007669800000000, 0.0000734400000000, -0.0009042700000000 ] - [ 0.0003612500000000, -0.0002247500000000, -0.0009148600000000 ] - [ -0.0000250100000000, -0.0001586600000000, 0.0001600200000000 ] - [ -0.0001866000000000, -0.0004489100000000, -0.0000852100000000 ] - [ 0.0005184300000000, 0.0001504100000000, -0.0001029300000000 ] - [ -0.0025540900000000, -0.0003902300000000, 0.0022434400000000 ] - [ 0.0008738000000000, -0.0006355500000000, 0.0007363200000000 ] - [ -0.0007296600000000, -0.0001801100000000, 0.0002204600000000 ] - [ 0.0004925100000000, -0.0003524500000000, 0.0002358900000000 ] - [ -0.0022219700000000, 0.0000138800000000, -0.0010557000000000 ] - [ 0.0010845600000000, -0.0000278800000000, -0.0029981500000000 ] - [ 0.0003297300000000, 0.0002244500000000, -0.0002096500000000 ] - [ -0.0004633800000000, 0.0002394500000000, -0.0002470500000000 ] - [ -0.0000797300000000, 0.0004762500000000, 0.0001830300000000 ] - [ -0.0002921600000000, -0.0025505600000000, 0.0003419000000000 ] - [ -0.0000216000000000, 0.0007200400000000, -0.0002694800000000 ] - [ -0.0001525100000000, 0.0002147500000000, -0.0001183200000000 ] - [ -0.0002277600000000, -0.0004640800000000, -0.0001147200000000 ] - [ 0.0015125300000000, -0.0017437300000000, 0.0031354900000000 ] - [ -0.0004620300000000, 0.0005143400000000, -0.0001163000000000 ] - [ 0.0001907700000000, 0.0005759900000000, -0.0000901000000000 ] - [ -0.0004889700000000, -0.0000283600000000, 0.0000407800000000 ] - [ 0.0001954700000000, -0.0003074800000000, -0.0000944700000000 ] - [ -0.0001374500000000, -0.0010197100000000, -0.0012719100000000 ] - [ 0.0049100500000000, -0.0013277100000000, -0.0017887400000000 ] - [ -0.0000308700000000, 0.0004699000000000, 0.0008281200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.1438238100000000, -0.0495066200000000, 0.1319272600000000 ] - [ -0.0000081800000000, 0.0004110100000000, 0.0004137100000000 ] - [ -0.0006107000000000, -0.0000736600000000, 0.0004123600000000 ] - [ -0.0000843000000000, 0.0004786500000000, 0.0003565800000000 ] - [ -0.0001404600000000, 0.0000589400000000, 0.0001055200000000 ] - [ -0.0001408300000000, 0.0000335200000000, 0.0001067500000000 ] - [ -0.0059257100000000, 0.0033395000000000, 0.0143281300000000 ] - [ -0.0001800300000000, 0.0001041600000000, 0.0010411600000000 ] - [ -0.0006928300000000, -0.0001140300000000, 0.0012508200000000 ] - [ -0.0002039100000000, 0.0005780400000000, -0.0005285300000000 ] - [ -0.0000734400000000, -0.0000724500000000, -0.0007170000000000 ] - [ -0.0009807400000000, 0.0004154900000000, -0.0003295400000000 ] - [ 0.0005363600000000, 0.0001490000000000, -0.0007182900000000 ] - [ 0.0002373400000000, -0.0001680000000000, -0.0001391300000000 ] - [ -0.0001315300000000, -0.0002191300000000, 0.0003408600000000 ] - [ -0.0000046900000000, 0.0001932000000000, 0.0003130300000000 ] - [ 0.0003883000000000, 0.0002646600000000, 0.0005385400000000 ] - [ -0.0008716200000000, -0.0007165000000000, -0.0007242300000000 ] - [ 0.0000545900000000, -0.0002196700000000, -0.0002507900000000 ] - [ -0.0002328400000000, 0.0000289000000000, -0.0002906100000000 ] - [ -0.0007409100000000, -0.0020010900000000, -0.0011962500000000 ] - [ -0.0002383000000000, 0.0000498400000000, -0.0000168600000000 ] - [ 0.0002807600000000, 0.0000775100000000, -0.0000338300000000 ] - [ -0.0000726900000000, -0.0000254200000000, -0.0002857900000000 ] - [ 0.0001084800000000, -0.0002637400000000, 0.0000591000000000 ] - [ 0.0012276200000000, -0.0008930100000000, -0.0009049000000000 ] - [ -0.0004073500000000, 0.0000826700000000, 0.0000750300000000 ] - [ 0.0000677200000000, 0.0006517200000000, -0.0001492900000000 ] - [ -0.0001972600000000, -0.0003585300000000, -0.0000993600000000 ] - [ 0.0002276600000000, -0.0003060100000000, -0.0000981000000000 ] - [ 0.0001067800000000, -0.0001432000000000, 0.0006917200000000 ] - [ 0.0005705200000000, -0.0000481500000000, 0.0002380400000000 ] - [ -0.0004561300000000, 0.0001813400000000, 0.0006438900000000 ] - [ 0.0002681100000000, 0.0013351600000000, -0.0009268700000000 ] - [ -0.0001986700000000, -0.0002771200000000, -0.0007867600000000 ] - [ 0.0002728100000000, -0.0000591700000000, -0.0007821400000000 ] - [ 0.0004368700000000, -0.0000925700000000, -0.0004823500000000 ] - [ 0.0006745300000000, -0.0000970900000000, -0.0002822500000000 ] - [ -0.0004483700000000, 0.0005329500000000, -0.0013030300000000 ] - [ 0.0008302300000000, -0.0000569500000000, -0.0017443400000000 ] - [ -0.0003143300000000, -0.0002294700000000, -0.0003787200000000 ] - [ -0.0001336200000000, -0.0002501900000000, 0.0003616200000000 ] - [ -0.0007036500000000, 0.0000340900000000, 0.0004664600000000 ] - [ -0.0401991700000000, 0.0033813400000000, -0.0191043500000000 ] - [ 0.0008669800000000, 0.0006186400000000, 0.0005290100000000 ] - [ 0.0001535400000000, -0.0008838200000000, 0.0008098300000000 ] - [ 0.0233792600000000, 0.0009515300000000, 0.0081186900000000 ] - [ 0.0001134600000000, -0.0005450000000000, -0.0008688900000000 ] - [ 0.0001168900000000, -0.0002563600000000, 0.0000269900000000 ] - [ 0.0001575800000000, 0.0002742700000000, 0.0000450200000000 ] - [ -0.0019755700000000, -0.0014605300000000, -0.0009415700000000 ] - [ -0.0003163000000000, 0.0003423200000000, -0.0004236300000000 ] - [ 0.0004344400000000, -0.0002976400000000, -0.0006535300000000 ] - [ 0.0006588500000000, 0.0001327600000000, -0.0006537200000000 ] - [ 0.0001570800000000, -0.0001749800000000, 0.0007641500000000 ] - [ 0.0001255500000000, 0.0001813400000000, 0.0007673400000000 ] - [ -0.0010363700000000, -0.0002162700000000, 0.0006971400000000 ] - [ -0.0002261000000000, 0.0001721100000000, -0.0009239500000000 ] - [ 0.0014589800000000, 0.0005127400000000, -0.0024043800000000 ] - [ 0.0001039200000000, 0.0001077000000000, -0.0011769000000000 ] - [ -0.0007038400000000, -0.0000178800000000, 0.0004973100000000 ] - [ 0.0001398800000000, 0.0000704000000000, -0.0000924400000000 ] - [ -0.0004728400000000, 0.0001144900000000, 0.0002595800000000 ] - [ -0.0001083500000000, 0.0003227300000000, 0.0003802100000000 ] - [ 0.0002055900000000, 0.0008015800000000, 0.0008877600000000 ] - [ 0.0000732100000000, 0.0002308800000000, -0.0003623700000000 ] - [ 0.0003364000000000, -0.0003174800000000, -0.0018064700000000 ] - [ -0.0002173500000000, 0.0001077400000000, -0.0002976000000000 ] - [ 0.0000283300000000, -0.0000903500000000, 0.0001429800000000 ] - [ 0.0001015600000000, -0.0002442300000000, 0.0000241700000000 ] - [ 0.0002206400000000, 0.0001780500000000, 0.0000673200000000 ] - [ 0.0000335100000000, 0.0010198300000000, 0.0005363100000000 ] - [ 0.0002102500000000, -0.0005978900000000, 0.0009699900000000 ] - [ 0.0006090500000000, 0.0008892600000000, 0.0008982500000000 ] - [ -0.0014697300000000, -0.0014247900000000, 0.0011139800000000 ] - [ -0.0001417700000000, 0.0008022800000000, -0.0009502700000000 ] - [ 0.0020869600000000, 0.0021120100000000, 0.0002422700000000 ] - [ 0.0007681100000000, -0.0002643700000000, -0.0008771000000000 ] - [ -0.0026560800000000, -0.0016800000000000, 0.0035195400000000 ] - [ 0.0006699600000000, 0.0005989100000000, 0.0033992900000000 ] - [ -0.0003838700000000, 0.0002864200000000, 0.0022023300000000 ] - [ 0.0005087900000000, 0.0009011700000000, -0.0025546300000000 ] - [ 0.0000008800000000, -0.0009075500000000, -0.0025248600000000 ] - [ -0.1182320700000000, 0.0363121400000000, -0.1310918700000000 ] - [ 0.0003044200000000, -0.0012330200000000, 0.0008291200000000 ] - [ 0.0019382700000000, -0.0005109600000000, 0.0005045400000000 ] - [ -0.0005438100000000, -0.0005205700000000, -0.0003057200000000 ] - [ -0.0016397100000000, 0.0023601000000000, 0.0008842200000000 ] - [ -0.0002697300000000, -0.0007939400000000, -0.0008942800000000 ] - [ 0.0007718300000000, -0.0003149800000000, -0.0008819300000000 ] - [ 0.0000250900000000, 0.0001612000000000, -0.0001610900000000 ] - [ -0.0001017000000000, -0.0005728100000000, -0.0001754000000000 ] - [ 0.0005099000000000, 0.0001086500000000, -0.0001577800000000 ] - [ 0.0017741900000000, 0.0011477900000000, -0.0025222300000000 ] - [ -0.0005963200000000, 0.0016582800000000, -0.0004892800000000 ] - [ -0.0002948500000000, -0.0000789100000000, 0.0000403700000000 ] - [ 0.0002454400000000, -0.0004075700000000, 0.0000231600000000 ] - [ 0.0022193900000000, -0.0000072500000000, 0.0010535300000000 ] - [ -0.0013753600000000, -0.0009862100000000, 0.0027519700000000 ] - [ 0.0007012900000000, 0.0000340400000000, -0.0000419700000000 ] - [ -0.0002769400000000, 0.0005227000000000, -0.0000045100000000 ] - [ 0.0003720700000000, 0.0005459000000000, 0.0000657300000000 ] - [ -0.0007365400000000, 0.0022895800000000, -0.0000865800000000 ] - [ 0.0007672300000000, -0.0014935600000000, 0.0005289200000000 ] - [ 0.0001554900000000, -0.0002182100000000, 0.0001246200000000 ] - [ -0.0000590600000000, -0.0005558900000000, -0.0001342300000000 ] - [ -0.0005915200000000, 0.0021453900000000, -0.0035336700000000 ] - [ -0.0002765200000000, 0.0002437500000000, -0.0001336400000000 ] - [ 0.0000977800000000, 0.0004424900000000, 0.0003418400000000 ] - [ -0.0005402600000000, -0.0002328000000000, 0.0002117400000000 ] - [ 0.0005484700000000, -0.0004526300000000, 0.0003473600000000 ] - [ 0.0001434300000000, 0.0010305200000000, 0.0012799200000000 ] - [ -0.0048091200000000, 0.0013305500000000, 0.0016531100000000 ] - [ 0.0000375100000000, -0.0004937600000000, -0.0008104200000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0061811200000000, -0.0401509800000000, 0.0059986500000000 ] - [ 0.0008901900000000, -0.0004991900000000, -0.0001945100000000 ] - [ -0.0000297600000000, 0.0006218500000000, 0.0000720300000000 ] - [ -0.0002063700000000, -0.0001238300000000, -0.0000411300000000 ] - [ -0.0004614400000000, -0.0009537200000000, -0.0003833600000000 ] - [ 0.0010906600000000, 0.0001325000000000, -0.0002226800000000 ] - [ -0.0785777600000000, 0.0584979000000000, -0.0078236400000000 ] - [ 0.0014670500000000, 0.0006291400000000, 0.0007444900000000 ] - [ -0.0005977300000000, 0.0005598400000000, 0.0009950500000000 ] - [ -0.0000453000000000, -0.0003815600000000, -0.0007840600000000 ] - [ -0.0001890700000000, -0.0004861000000000, -0.0007344800000000 ] - [ 0.0015974500000000, -0.0005487000000000, -0.0006959600000000 ] - [ 0.0004953100000000, 0.0005359900000000, -0.0008603900000000 ] - [ 0.0008087500000000, -0.0004021300000000, 0.0002283600000000 ] - [ -0.0000708800000000, 0.0000255300000000, 0.0003621400000000 ] - [ 0.0005995400000000, 0.0002854000000000, 0.0000276300000000 ] - [ 0.0001775400000000, 0.0007383000000000, -0.0002057600000000 ] - [ 0.0010826600000000, 0.0002733100000000, 0.0008318500000000 ] - [ 0.0000982200000000, 0.0000966600000000, -0.0003601400000000 ] - [ 0.0001500700000000, 0.0000461000000000, -0.0003864100000000 ] - [ 0.0005411100000000, 0.0005701700000000, 0.0009103800000000 ] - [ -0.0003127200000000, 0.0005971700000000, -0.0002230000000000 ] - [ 0.0011186000000000, 0.0002675500000000, -0.0004717500000000 ] - [ 0.0003411100000000, 0.0009047100000000, 0.0003918800000000 ] - [ 0.0004289700000000, -0.0002145600000000, 0.0001148200000000 ] - [ 0.0002331200000000, -0.0004195300000000, -0.0004317000000000 ] - [ -0.0003331000000000, -0.0005098500000000, 0.0001765500000000 ] - [ -0.0014292800000000, 0.0009355900000000, -0.0005044100000000 ] - [ 0.0002902100000000, -0.0005114000000000, -0.0001558300000000 ] - [ 0.0004391500000000, 0.0002799900000000, -0.0000989800000000 ] - [ 0.0003452700000000, -0.0000726100000000, 0.0006932200000000 ] - [ -0.0001502100000000, -0.0001703800000000, 0.0006460700000000 ] - [ 0.0002573400000000, -0.0007809600000000, 0.0009090500000000 ] - [ 0.0003369600000000, 0.0023503400000000, -0.0021546000000000 ] - [ 0.0006525100000000, -0.0000468100000000, -0.0008056100000000 ] - [ 0.0001241000000000, 0.0003491600000000, -0.0007163800000000 ] - [ 0.0014673600000000, 0.0000277900000000, -0.0012913200000000 ] - [ -0.0008520100000000, 0.0018895900000000, -0.0029379600000000 ] - [ -0.0005593900000000, -0.0003209300000000, 0.0003913200000000 ] - [ -0.0006636600000000, 0.0004848400000000, -0.0002116800000000 ] - [ 0.0005776900000000, 0.0000049900000000, 0.0000684100000000 ] - [ 0.0002499800000000, 0.0005194100000000, -0.0000475700000000 ] - [ 0.0016785900000000, -0.0004083300000000, -0.0004011500000000 ] - [ -0.0168253300000000, 0.0065115100000000, 0.0018516700000000 ] - [ 0.0008520900000000, 0.0012263400000000, 0.0009463600000000 ] - [ 0.0020665800000000, 0.0010159600000000, -0.0007263100000000 ] - [ 0.0008747400000000, 0.0240488400000000, -0.0127185900000000 ] - [ -0.0003560900000000, -0.0005265000000000, -0.0012126600000000 ] - [ 0.0008033600000000, -0.0004415400000000, 0.0001316100000000 ] - [ 0.0001157900000000, 0.0009324800000000, 0.0001685900000000 ] - [ 0.0001894200000000, 0.0002809100000000, 0.0005668600000000 ] - [ 0.0005951300000000, 0.0002768200000000, -0.0000472100000000 ] - [ -0.0007905200000000, 0.0002632300000000, -0.0001300500000000 ] - [ -0.0005582400000000, -0.0007046900000000, 0.0000116900000000 ] - [ 0.0003475700000000, -0.0001458000000000, 0.0007226800000000 ] - [ 0.0003042800000000, 0.0008064600000000, 0.0009426400000000 ] - [ 0.0005633600000000, -0.0002437600000000, 0.0010477400000000 ] - [ 0.0002361500000000, 0.0007011000000000, -0.0008615600000000 ] - [ -0.0015364000000000, -0.0005899600000000, -0.0007013000000000 ] - [ 0.0001965300000000, -0.0004091100000000, -0.0008382000000000 ] - [ -0.0000728200000000, -0.0005055100000000, -0.0001397600000000 ] - [ 0.0005542300000000, -0.0007414900000000, 0.0003181700000000 ] - [ 0.0003550100000000, -0.0003827100000000, 0.0005374500000000 ] - [ -0.0000257000000000, -0.0000565400000000, 0.0003591500000000 ] - [ 0.0001699900000000, -0.0005524300000000, 0.0001897500000000 ] - [ 0.0003121900000000, -0.0002462200000000, -0.0001709500000000 ] - [ 0.0002250300000000, -0.0005654000000000, -0.0001619300000000 ] - [ -0.0000908900000000, 0.0000923500000000, -0.0003045800000000 ] - [ -0.0002008600000000, -0.0011813600000000, -0.0006017900000000 ] - [ 0.0001150000000000, -0.0005440400000000, 0.0003408700000000 ] - [ 0.0006547500000000, 0.0000876800000000, -0.0003007500000000 ] - [ 0.0001525800000000, -0.0002285900000000, -0.0003466800000000 ] - [ -0.0013429000000000, -0.0005843900000000, 0.0011746900000000 ] - [ 0.0005281200000000, -0.0003492200000000, 0.0006383200000000 ] - [ 0.0002502600000000, -0.0033930400000000, 0.0026437800000000 ] - [ -0.0001803600000000, -0.0003700900000000, -0.0008088100000000 ] - [ -0.0021591500000000, -0.0008580500000000, -0.0028058300000000 ] - [ -0.0005291700000000, -0.0003385900000000, -0.0006351800000000 ] - [ 0.0035374900000000, -0.0017957600000000, 0.0027338500000000 ] - [ 0.0013580600000000, 0.0024425600000000, 0.0017503800000000 ] - [ -0.0026331000000000, -0.0004363800000000, 0.0017573100000000 ] - [ -0.0039682200000000, 0.0016364900000000, -0.0008311900000000 ] - [ -0.0007166100000000, -0.0026111700000000, -0.0020071900000000 ] - [ 0.0878252100000000, -0.0526713600000000, 0.0050743600000000 ] - [ -0.0001317000000000, 0.0002316300000000, 0.0008317800000000 ] - [ -0.0013879600000000, 0.0012265600000000, 0.0011263400000000 ] - [ -0.0008101400000000, 0.0012665800000000, 0.0011223900000000 ] - [ -0.0003287100000000, 0.0021321800000000, -0.0009756200000000 ] - [ -0.0010451400000000, 0.0009579300000000, -0.0007245400000000 ] - [ 0.0001876000000000, -0.0004327000000000, -0.0007860900000000 ] - [ -0.0003953600000000, -0.0002926800000000, -0.0000035600000000 ] - [ -0.0004820700000000, -0.0002522800000000, -0.0001575800000000 ] - [ 0.0005488600000000, -0.0002568200000000, -0.0001596500000000 ] - [ -0.0027012100000000, 0.0002726800000000, 0.0007112600000000 ] - [ 0.0040079000000000, 0.0032603100000000, 0.0030931000000000 ] - [ -0.0012092000000000, -0.0000831000000000, 0.0001833000000000 ] - [ 0.0004795100000000, -0.0006723200000000, 0.0001013000000000 ] - [ -0.0001580200000000, -0.0008725300000000, -0.0007165800000000 ] - [ 0.0006976900000000, -0.0003437600000000, 0.0003113400000000 ] - [ 0.0000419800000000, 0.0003880600000000, -0.0002504600000000 ] - [ -0.0004228300000000, -0.0000219300000000, -0.0001027600000000 ] - [ -0.0003788100000000, 0.0003484500000000, 0.0000746000000000 ] - [ 0.0001617600000000, 0.0001567300000000, 0.0005228700000000 ] - [ 0.0029584500000000, -0.0020946300000000, 0.0018926700000000 ] - [ -0.0001144600000000, 0.0002636000000000, -0.0000451900000000 ] - [ -0.0003897400000000, -0.0007121900000000, -0.0001100800000000 ] - [ 0.0000553900000000, 0.0013092300000000, -0.0018839200000000 ] - [ -0.0005596100000000, 0.0009074900000000, 0.0000201100000000 ] - [ 0.0002214700000000, 0.0005714800000000, 0.0001365300000000 ] - [ -0.0001741100000000, -0.0000467000000000, 0.0000886000000000 ] - [ -0.0000760300000000, -0.0003091200000000, 0.0000840100000000 ] - [ -0.0018218500000000, -0.0007548100000000, 0.0000423400000000 ] - [ -0.0068103400000000, -0.0013391000000000, 0.0072557700000000 ] - [ -0.0004017900000000, 0.0017204700000000, 0.0003429200000000 ]- atom: 7 displacement: [ -0.0100000000000000, -0.0000000000391297, 0.0000000000000000 ] forces: - [ -0.0059002200000000, 0.0402443600000000, -0.0060855900000000 ] - [ -0.0006636800000000, 0.0012266100000000, 0.0003417000000000 ] - [ -0.0007190200000000, -0.0007858500000000, 0.0000776900000000 ] - [ -0.0003003700000000, 0.0006788500000000, -0.0001031900000000 ] - [ 0.0002401000000000, 0.0002102900000000, 0.0002264800000000 ] - [ -0.0003490100000000, 0.0000245300000000, 0.0000738200000000 ] - [ 0.0783907100000000, -0.0575846100000000, 0.0096932200000000 ] - [ -0.0013354100000000, -0.0001444600000000, 0.0007233900000000 ] - [ 0.0001180100000000, -0.0006981700000000, 0.0004751900000000 ] - [ -0.0002990700000000, 0.0007276300000000, -0.0006862800000000 ] - [ 0.0000585700000000, -0.0000018800000000, -0.0007372800000000 ] - [ -0.0011249400000000, 0.0006812300000000, -0.0007742500000000 ] - [ -0.0011726200000000, -0.0008357500000000, 0.0008826000000000 ] - [ -0.0002126600000000, -0.0000338500000000, -0.0002033000000000 ] - [ -0.0002084900000000, -0.0002644300000000, 0.0002454000000000 ] - [ -0.0006676700000000, 0.0000789600000000, 0.0005849800000000 ] - [ 0.0001612100000000, -0.0008651000000000, 0.0008210600000000 ] - [ -0.0008070500000000, -0.0000337400000000, -0.0014428900000000 ] - [ -0.0000341800000000, -0.0004629100000000, -0.0002472300000000 ] - [ -0.0004941700000000, 0.0000779700000000, -0.0002240100000000 ] - [ -0.0006229800000000, -0.0012894500000000, -0.0009262600000000 ] - [ -0.0002880700000000, -0.0001594600000000, 0.0001953700000000 ] - [ -0.0004582300000000, 0.0000294500000000, 0.0004605500000000 ] - [ -0.0002634900000000, -0.0001898900000000, -0.0003811400000000 ] - [ 0.0000810400000000, -0.0003627800000000, 0.0000775400000000 ] - [ 0.0000163100000000, 0.0011404400000000, 0.0006242000000000 ] - [ -0.0004124700000000, 0.0003647900000000, 0.0000157000000000 ] - [ 0.0009136100000000, -0.0003617500000000, 0.0003785400000000 ] - [ -0.0005359700000000, -0.0002097100000000, 0.0000231400000000 ] - [ 0.0003044500000000, -0.0001455800000000, -0.0000306500000000 ] - [ 0.0000037800000000, -0.0002681300000000, 0.0007045600000000 ] - [ 0.0002785100000000, 0.0006452700000000, 0.0007512100000000 ] - [ -0.0007053700000000, 0.0006318500000000, 0.0004917800000000 ] - [ -0.0007016800000000, -0.0020018800000000, 0.0006428600000000 ] - [ -0.0007832900000000, -0.0004351700000000, -0.0007203200000000 ] - [ 0.0003291700000000, -0.0002092800000000, -0.0008076000000000 ] - [ -0.0021408100000000, -0.0003277200000000, 0.0014558800000000 ] - [ 0.0014451600000000, -0.0023205800000000, 0.0031024400000000 ] - [ 0.0002605000000000, 0.0001053400000000, 0.0002042400000000 ] - [ 0.0006213900000000, -0.0001115600000000, 0.0007915400000000 ] - [ -0.0002354300000000, -0.0001564600000000, 0.0005248300000000 ] - [ 0.0000338400000000, -0.0002871100000000, -0.0006275300000000 ] - [ -0.0016138000000000, 0.0000397500000000, -0.0002719800000000 ] - [ 0.0164697200000000, -0.0065307600000000, -0.0024854500000000 ] - [ -0.0009435500000000, -0.0019678600000000, -0.0010228100000000 ] - [ -0.0026673700000000, -0.0005427600000000, 0.0006098500000000 ] - [ -0.0003236800000000, -0.0236551600000000, 0.0125890100000000 ] - [ 0.0004428500000000, 0.0012767800000000, 0.0013858900000000 ] - [ -0.0002956900000000, -0.0001348700000000, -0.0000022200000000 ] - [ 0.0001294800000000, -0.0002168400000000, -0.0000375600000000 ] - [ -0.0009344200000000, -0.0004190100000000, -0.0004394400000000 ] - [ -0.0011126400000000, 0.0002994300000000, -0.0001460100000000 ] - [ 0.0005488800000000, -0.0009903800000000, -0.0000667300000000 ] - [ 0.0013134000000000, 0.0008589200000000, -0.0002073100000000 ] - [ 0.0000053100000000, -0.0002117300000000, 0.0008027100000000 ] - [ -0.0001791300000000, -0.0003302600000000, 0.0005814000000000 ] - [ -0.0010183100000000, 0.0001022100000000, 0.0004741300000000 ] - [ -0.0005873400000000, -0.0003630700000000, -0.0005357300000000 ] - [ 0.0014175700000000, 0.0001141400000000, -0.0006998000000000 ] - [ 0.0002548300000000, 0.0005595100000000, -0.0005576900000000 ] - [ -0.0005945300000000, 0.0001936700000000, 0.0002108800000000 ] - [ 0.0000664800000000, 0.0002941600000000, -0.0002292700000000 ] - [ -0.0006454600000000, 0.0001508900000000, 0.0001307500000000 ] - [ -0.0000205300000000, 0.0004234400000000, 0.0003048200000000 ] - [ 0.0001800800000000, 0.0004078600000000, 0.0004794300000000 ] - [ -0.0000089700000000, 0.0004658400000000, -0.0004134500000000 ] - [ -0.0001805700000000, 0.0001888200000000, -0.0004289900000000 ] - [ -0.0002533400000000, 0.0000591500000000, -0.0002847900000000 ] - [ 0.0001199800000000, 0.0004524700000000, 0.0004434900000000 ] - [ -0.0007059500000000, 0.0009723200000000, -0.0004983400000000 ] - [ 0.0000083900000000, 0.0002084200000000, 0.0001475700000000 ] - [ -0.0000766600000000, 0.0009631700000000, 0.0004211700000000 ] - [ 0.0014534000000000, -0.0006559000000000, 0.0006604800000000 ] - [ 0.0005169100000000, 0.0010701100000000, 0.0012044400000000 ] - [ -0.0013554600000000, 0.0039224900000000, -0.0008161600000000 ] - [ 0.0000801100000000, 0.0016164900000000, -0.0010260400000000 ] - [ 0.0011168600000000, 0.0001399000000000, 0.0009682400000000 ] - [ 0.0016504800000000, -0.0001791100000000, -0.0012022100000000 ] - [ -0.0034380000000000, 0.0005571900000000, -0.0009059300000000 ] - [ -0.0003316400000000, -0.0017557500000000, 0.0000621700000000 ] - [ 0.0015120500000000, 0.0009689900000000, 0.0000575000000000 ] - [ 0.0038691800000000, -0.0004088000000000, -0.0009859200000000 ] - [ -0.0002868600000000, 0.0019083000000000, 0.0001752100000000 ] - [ -0.0858721300000000, 0.0504713000000000, -0.0069740700000000 ] - [ 0.0002083800000000, -0.0014403300000000, 0.0010054300000000 ] - [ 0.0024119900000000, -0.0005146100000000, 0.0007097800000000 ] - [ -0.0003344300000000, -0.0007204400000000, 0.0007119400000000 ] - [ 0.0002121700000000, -0.0008822400000000, -0.0008403300000000 ] - [ 0.0000011800000000, -0.0016606600000000, -0.0010938600000000 ] - [ 0.0009411600000000, -0.0000966400000000, -0.0010304500000000 ] - [ 0.0003977700000000, 0.0002939200000000, 0.0000037300000000 ] - [ 0.0001907000000000, -0.0007669400000000, -0.0001026300000000 ] - [ 0.0004825600000000, 0.0005196400000000, -0.0001011700000000 ] - [ 0.0019632800000000, 0.0004806600000000, -0.0009715800000000 ] - [ -0.0037258400000000, -0.0023277800000000, -0.0029002800000000 ] - [ 0.0001795200000000, -0.0001775000000000, 0.0000785100000000 ] - [ 0.0002602700000000, -0.0000849500000000, 0.0001573700000000 ] - [ 0.0001690600000000, 0.0008586700000000, 0.0007098700000000 ] - [ -0.0009947900000000, -0.0006885800000000, -0.0005557700000000 ] - [ 0.0009865000000000, -0.0001302200000000, -0.0000026000000000 ] - [ -0.0003142100000000, 0.0007863100000000, -0.0001472600000000 ] - [ 0.0006704300000000, 0.0006714400000000, 0.0001734400000000 ] - [ -0.0011950600000000, -0.0003967100000000, -0.0002719700000000 ] - [ -0.0022181000000000, 0.0012731400000000, -0.0016018500000000 ] - [ 0.0001138800000000, -0.0002622500000000, 0.0000513600000000 ] - [ 0.0001019200000000, -0.0003066000000000, -0.0001387400000000 ] - [ 0.0009694600000000, -0.0010479800000000, 0.0016321500000000 ] - [ -0.0001824100000000, -0.0001451900000000, -0.0002676800000000 ] - [ 0.0000666600000000, 0.0004520800000000, 0.0001150700000000 ] - [ -0.0008553300000000, -0.0002112100000000, 0.0001625200000000 ] - [ 0.0008155400000000, -0.0004521000000000, 0.0001678600000000 ] - [ 0.0018355800000000, 0.0007550400000000, -0.0000446300000000 ] - [ 0.0069109400000000, 0.0012858100000000, -0.0073440000000000 ] - [ 0.0004012400000000, -0.0017075800000000, -0.0003278400000000 ]- atom: 7 displacement: [ -0.0050000000375821, 0.0086602540161464, 0.0000000000000000 ] forces: - [ -0.0124769300000000, 0.0356741600000000, -0.0061404400000000 ] - [ -0.0003864000000000, -0.0003279300000000, 0.0005166000000000 ] - [ 0.0005835200000000, 0.0006427500000000, -0.0001761700000000 ] - [ -0.0012455100000000, 0.0013991000000000, -0.0004225100000000 ] - [ -0.0009099300000000, 0.0039935700000000, 0.0011474100000000 ] - [ -0.0001744700000000, 0.0001457400000000, 0.0000798400000000 ] - [ 0.0908551700000000, -0.4814612000000000, -0.0026390400000000 ] - [ -0.0008583700000000, -0.0007074200000000, 0.0013226600000000 ] - [ 0.0010488500000000, 0.0003892100000000, 0.0006331700000000 ] - [ -0.0007145200000000, 0.0013359000000000, -0.0006764500000000 ] - [ 0.0002106200000000, 0.0014913300000000, -0.0005270300000000 ] - [ -0.0014121800000000, 0.0006995100000000, -0.0007044000000000 ] - [ 0.0024411100000000, 0.0000514100000000, -0.0018933600000000 ] - [ 0.0007067800000000, -0.0007320000000000, 0.0004008500000000 ] - [ 0.0000468600000000, 0.0003022600000000, 0.0002681800000000 ] - [ -0.0002200100000000, -0.0002038700000000, 0.0005413800000000 ] - [ 0.0016409200000000, 0.0001542000000000, -0.0007674700000000 ] - [ 0.0005162900000000, -0.0011936900000000, -0.0000695900000000 ] - [ 0.0005916200000000, 0.0002664200000000, -0.0004295500000000 ] - [ -0.0001694000000000, 0.0001687000000000, -0.0003421900000000 ] - [ -0.0001871800000000, -0.0015402200000000, -0.0006132400000000 ] - [ 0.0002999500000000, 0.0001164600000000, 0.0002164400000000 ] - [ 0.0008343500000000, 0.0002403800000000, -0.0003655500000000 ] - [ 0.0006207800000000, 0.0013273200000000, 0.0005906900000000 ] - [ 0.0002545800000000, 0.0000486100000000, 0.0000681000000000 ] - [ -0.0008845000000000, 0.0013538100000000, 0.0008876000000000 ] - [ -0.0009370600000000, 0.0004267100000000, 0.0000594400000000 ] - [ 0.0023522500000000, 0.0005352100000000, -0.0008304900000000 ] - [ -0.0001139600000000, -0.0008079000000000, -0.0000944200000000 ] - [ 0.0009625800000000, 0.0010448300000000, -0.0001467200000000 ] - [ 0.0001144100000000, 0.0003106400000000, 0.0007332700000000 ] - [ -0.0007998900000000, 0.0006494000000000, 0.0008813400000000 ] - [ -0.0020553800000000, 0.0016941300000000, 0.0000200500000000 ] - [ 0.0014575400000000, -0.0009228500000000, -0.0015023300000000 ] - [ -0.0002511600000000, -0.0004634100000000, -0.0006661800000000 ] - [ 0.0005123700000000, 0.0005124500000000, -0.0007792000000000 ] - [ 0.0014307000000000, -0.0004920600000000, -0.0012106300000000 ] - [ 0.0012635200000000, -0.0008772200000000, -0.0003869200000000 ] - [ -0.0006097400000000, -0.0017193200000000, -0.0007885900000000 ] - [ 0.0004063500000000, 0.0005826700000000, 0.0007781400000000 ] - [ 0.0004033400000000, -0.0002786700000000, -0.0000775900000000 ] - [ 0.0008286700000000, 0.0001504100000000, -0.0001398400000000 ] - [ -0.0022147600000000, -0.0011899700000000, 0.0008428600000000 ] - [ 0.0071610800000000, 0.0185696900000000, 0.0076967900000000 ] - [ 0.0016442000000000, -0.0001817700000000, -0.0001793800000000 ] - [ -0.0000711800000000, -0.0047560100000000, 0.0035694300000000 ] - [ 0.0207266200000000, 0.0076422600000000, -0.0123122600000000 ] - [ -0.0020506200000000, -0.0046002700000000, -0.0026461700000000 ] - [ 0.0000772100000000, -0.0001372400000000, -0.0000072000000000 ] - [ 0.0004668600000000, 0.0012940700000000, 0.0002775100000000 ] - [ -0.0011664900000000, -0.0014314500000000, 0.0000550000000000 ] - [ 0.0002712400000000, 0.0002080600000000, -0.0001112900000000 ] - [ -0.0000731000000000, 0.0003658500000000, 0.0000414700000000 ] - [ -0.0012063400000000, -0.0013055600000000, 0.0013217300000000 ] - [ 0.0001736500000000, 0.0003369100000000, 0.0006994400000000 ] - [ 0.0014186900000000, 0.0015754100000000, 0.0011917900000000 ] - [ -0.0001523400000000, -0.0006434600000000, 0.0009142900000000 ] - [ 0.0000844800000000, 0.0002415300000000, -0.0008239000000000 ] - [ 0.0004521200000000, 0.0000282300000000, -0.0009150700000000 ] - [ -0.0002585100000000, -0.0008551800000000, -0.0009058800000000 ] - [ -0.0016999900000000, 0.0004674200000000, 0.0007540600000000 ] - [ -0.0015206600000000, 0.0027318500000000, -0.0016165200000000 ] - [ -0.0006212700000000, 0.0003511400000000, 0.0001728300000000 ] - [ -0.0007465400000000, 0.0014154600000000, 0.0009498500000000 ] - [ -0.0002451000000000, 0.0007467600000000, 0.0005753300000000 ] - [ -0.0005701600000000, 0.0008682900000000, -0.0006933800000000 ] - [ -0.0007033900000000, 0.0003030800000000, -0.0002748800000000 ] - [ -0.0001641900000000, 0.0004869100000000, -0.0000862500000000 ] - [ -0.0000127200000000, 0.0012292500000000, 0.0008147600000000 ] - [ -0.0016821100000000, 0.0020752500000000, -0.0014076500000000 ] - [ 0.0001053700000000, 0.0005962200000000, 0.0000180900000000 ] - [ -0.0000100000000000, 0.0015812200000000, 0.0007216800000000 ] - [ -0.0000386900000000, 0.0002585700000000, 0.0003689700000000 ] - [ -0.0004141400000000, -0.0013430900000000, 0.0007602000000000 ] - [ -0.0061989100000000, 0.0002852000000000, 0.0036891400000000 ] - [ -0.0019780900000000, -0.0010148500000000, -0.0010804500000000 ] - [ 0.0001921900000000, 0.0022999900000000, -0.0011932800000000 ] - [ 0.0005750500000000, -0.0010215800000000, -0.0005995200000000 ] - [ -0.0004383100000000, -0.0017342800000000, 0.0004687000000000 ] - [ 0.0033261700000000, 0.0050218100000000, 0.0017792100000000 ] - [ -0.0015546300000000, -0.0000679700000000, 0.0017743800000000 ] - [ 0.0022493700000000, 0.0028633000000000, -0.0043249500000000 ] - [ -0.0031629000000000, -0.0014300100000000, -0.0011083400000000 ] - [ -0.0942908500000000, 0.4091504800000000, 0.0087068200000000 ] - [ 0.0023987600000000, -0.0067519100000000, 0.0002453700000000 ] - [ 0.0024616500000000, -0.0011702600000000, 0.0004442700000000 ] - [ 0.0014908800000000, -0.0016480600000000, 0.0004651300000000 ] - [ 0.0023638100000000, -0.0015092100000000, -0.0005961500000000 ] - [ 0.0019484600000000, -0.0028951500000000, -0.0011561400000000 ] - [ 0.0006201400000000, -0.0011072400000000, -0.0011241100000000 ] - [ -0.0005369500000000, 0.0000611900000000, -0.0000541500000000 ] - [ 0.0000924800000000, -0.0008221000000000, -0.0001775600000000 ] - [ 0.0000667500000000, -0.0007175500000000, -0.0000258800000000 ] - [ 0.0017279800000000, 0.0022740300000000, -0.0010787300000000 ] - [ -0.0005345300000000, 0.0016155600000000, 0.0000292800000000 ] - [ -0.0004102900000000, 0.0001592300000000, 0.0000229900000000 ] - [ 0.0000931100000000, -0.0011591100000000, 0.0002118300000000 ] - [ -0.0012626800000000, 0.0020086600000000, -0.0001221700000000 ] - [ 0.0000710300000000, 0.0016913900000000, -0.0006147300000000 ] - [ 0.0008929200000000, 0.0004103000000000, 0.0001008100000000 ] - [ -0.0007962500000000, -0.0001161900000000, -0.0001889500000000 ] - [ 0.0000406700000000, 0.0007210500000000, 0.0001108300000000 ] - [ -0.0007217700000000, -0.0028875700000000, -0.0006348700000000 ] - [ -0.0012723400000000, 0.0021559700000000, -0.0013650000000000 ] - [ 0.0003646500000000, -0.0006511400000000, 0.0000040800000000 ] - [ -0.0003465600000000, -0.0010373300000000, -0.0001103300000000 ] - [ 0.0020633400000000, -0.0011160400000000, 0.0022626900000000 ] - [ 0.0003290700000000, 0.0000103800000000, -0.0003232700000000 ] - [ 0.0003451600000000, -0.0001276200000000, 0.0001235700000000 ] - [ -0.0005546400000000, -0.0007926100000000, 0.0002019000000000 ] - [ 0.0005677900000000, -0.0002773600000000, 0.0001684200000000 ] - [ -0.0022894300000000, 0.0007481500000000, 0.0007389800000000 ] - [ -0.0125582900000000, 0.0124672600000000, 0.0074797000000000 ] - [ 0.0016902300000000, -0.0047977800000000, 0.0003290000000000 ]- atom: 7 displacement: [ 0.0050000000375821, -0.0086602540161464, 0.0000000000000000 ] forces: - [ 0.0123690300000000, -0.0351971500000000, 0.0060205800000000 ] - [ 0.0006311500000000, 0.0010544900000000, -0.0003614800000000 ] - [ -0.0013348600000000, -0.0007860600000000, 0.0003313200000000 ] - [ 0.0007476100000000, -0.0008207900000000, 0.0002690800000000 ] - [ 0.0006599500000000, -0.0047135400000000, -0.0013063500000000 ] - [ 0.0009179600000000, -0.0000091000000000, -0.0002338400000000 ] - [ -0.0881743500000000, 0.4541231700000000, 0.0036085300000000 ] - [ 0.0010019000000000, 0.0011913900000000, 0.0001612900000000 ] - [ -0.0015273700000000, -0.0005118600000000, 0.0008507300000000 ] - [ 0.0003765800000000, -0.0009645400000000, -0.0008104800000000 ] - [ -0.0003664800000000, -0.0019789100000000, -0.0009622600000000 ] - [ 0.0018830200000000, -0.0005809400000000, -0.0007818700000000 ] - [ -0.0031126200000000, -0.0003423700000000, 0.0018863200000000 ] - [ -0.0000959600000000, 0.0002796800000000, -0.0003834700000000 ] - [ -0.0003203600000000, -0.0005251900000000, 0.0003025400000000 ] - [ 0.0001609700000000, 0.0005564000000000, 0.0000371400000000 ] - [ -0.0013138500000000, -0.0002741400000000, 0.0013394700000000 ] - [ -0.0002356600000000, 0.0014122100000000, -0.0004929800000000 ] - [ -0.0005335600000000, -0.0006199200000000, -0.0001436200000000 ] - [ -0.0001606100000000, -0.0000400000000000, -0.0002312600000000 ] - [ 0.0001003500000000, 0.0008008700000000, 0.0006082700000000 ] - [ -0.0009085300000000, 0.0003358500000000, -0.0002350400000000 ] - [ -0.0001481700000000, 0.0000604500000000, 0.0003589600000000 ] - [ -0.0005304300000000, -0.0005868400000000, -0.0005833600000000 ] - [ 0.0002357400000000, -0.0006394700000000, 0.0001288700000000 ] - [ 0.0011491400000000, -0.0006363400000000, -0.0006839400000000 ] - [ 0.0001879600000000, -0.0005477400000000, 0.0001374500000000 ] - [ -0.0028543200000000, 0.0000633800000000, 0.0006978200000000 ] - [ -0.0001506900000000, 0.0000853800000000, -0.0000451700000000 ] - [ -0.0002056900000000, -0.0009209100000000, 0.0000100400000000 ] - [ 0.0002249700000000, -0.0006723400000000, 0.0006824500000000 ] - [ 0.0009419900000000, -0.0001724500000000, 0.0005346500000000 ] - [ 0.0015921200000000, -0.0018248600000000, 0.0013992400000000 ] - [ -0.0017889400000000, 0.0013312800000000, -0.0000547900000000 ] - [ 0.0001019500000000, -0.0000198200000000, -0.0008763500000000 ] - [ -0.0000455200000000, -0.0003863200000000, -0.0007622700000000 ] - [ -0.0021260900000000, 0.0001944700000000, 0.0013686800000000 ] - [ -0.0006506100000000, 0.0004100200000000, 0.0005651700000000 ] - [ 0.0003107300000000, 0.0015094400000000, 0.0013456400000000 ] - [ -0.0004407100000000, -0.0002154300000000, -0.0002151200000000 ] - [ -0.0000696200000000, 0.0001263500000000, 0.0006390900000000 ] - [ -0.0005453400000000, 0.0000738200000000, -0.0005058600000000 ] - [ 0.0022611800000000, 0.0008332400000000, -0.0014816000000000 ] - [ -0.0073164700000000, -0.0181972200000000, -0.0081259600000000 ] - [ -0.0017398000000000, -0.0005824300000000, 0.0001017000000000 ] - [ -0.0005585900000000, 0.0052269200000000, -0.0036605100000000 ] - [ -0.0199704700000000, -0.0074271400000000, 0.0122891600000000 ] - [ 0.0021350100000000, 0.0053462200000000, 0.0028046200000000 ] - [ 0.0004174800000000, -0.0004530200000000, 0.0001416500000000 ] - [ -0.0002012800000000, -0.0005749200000000, -0.0001390100000000 ] - [ 0.0004102100000000, 0.0013005500000000, 0.0000809400000000 ] - [ -0.0007743000000000, 0.0003825900000000, -0.0000878300000000 ] - [ -0.0001853100000000, -0.0010897200000000, -0.0002426200000000 ] - [ 0.0019557500000000, 0.0014355600000000, -0.0015165800000000 ] - [ 0.0001714300000000, -0.0007089400000000, 0.0008431500000000 ] - [ -0.0012671900000000, -0.0010907200000000, 0.0003519300000000 ] - [ -0.0003094000000000, 0.0005128500000000, 0.0006277900000000 ] - [ -0.0004274600000000, 0.0001093200000000, -0.0005889600000000 ] - [ -0.0005808400000000, -0.0005038100000000, -0.0004997000000000 ] - [ 0.0007163000000000, 0.0009884300000000, -0.0005064300000000 ] - [ 0.0010067300000000, -0.0007748800000000, -0.0006875300000000 ] - [ 0.0021436000000000, -0.0031842200000000, 0.0016908700000000 ] - [ 0.0003310000000000, -0.0005714800000000, 0.0004600800000000 ] - [ 0.0007057800000000, -0.0010535200000000, -0.0003242400000000 ] - [ 0.0005823900000000, -0.0008873800000000, 0.0000608900000000 ] - [ 0.0008699300000000, -0.0006576500000000, 0.0001460200000000 ] - [ 0.0007368400000000, -0.0006698000000000, -0.0002818000000000 ] - [ -0.0001691600000000, -0.0003302500000000, -0.0004622100000000 ] - [ -0.0000766800000000, -0.0019707800000000, -0.0009642600000000 ] - [ 0.0010752200000000, -0.0016222600000000, 0.0012518000000000 ] - [ 0.0005738400000000, -0.0002975200000000, -0.0001614900000000 ] - [ 0.0000935000000000, -0.0008242400000000, -0.0006511200000000 ] - [ 0.0001543000000000, -0.0015116600000000, 0.0014455200000000 ] - [ 0.0014626000000000, 0.0020652600000000, 0.0010627800000000 ] - [ 0.0050681600000000, 0.0001832600000000, -0.0018625700000000 ] - [ 0.0018595300000000, 0.0022678500000000, -0.0007361300000000 ] - [ -0.0012479300000000, -0.0030158100000000, -0.0006406500000000 ] - [ 0.0005644100000000, 0.0004954500000000, -0.0012177400000000 ] - [ 0.0005321000000000, 0.0004790600000000, 0.0013191500000000 ] - [ -0.0022680400000000, -0.0043061900000000, 0.0000139100000000 ] - [ 0.0004128600000000, 0.0006065600000000, 0.0000210800000000 ] - [ -0.0023384800000000, -0.0016250600000000, 0.0025198800000000 ] - [ 0.0021304500000000, 0.0007109100000000, -0.0007007100000000 ] - [ 0.0932787100000000, -0.3836232800000000, -0.0101624700000000 ] - [ -0.0022969700000000, 0.0055022100000000, 0.0015774800000000 ] - [ -0.0014120600000000, 0.0018962600000000, 0.0013721500000000 ] - [ -0.0026469200000000, 0.0021816100000000, 0.0013491000000000 ] - [ -0.0024773000000000, 0.0027744400000000, -0.0012008000000000 ] - [ -0.0030052700000000, 0.0021635100000000, -0.0006472200000000 ] - [ 0.0005367400000000, 0.0005736100000000, -0.0006786200000000 ] - [ 0.0005353200000000, -0.0000619700000000, 0.0000536200000000 ] - [ -0.0004006800000000, -0.0002115400000000, -0.0000620500000000 ] - [ 0.0009831000000000, 0.0009681800000000, -0.0002146400000000 ] - [ -0.0024718300000000, -0.0014735300000000, 0.0008309600000000 ] - [ 0.0007971900000000, -0.0006318700000000, 0.0001672400000000 ] - [ -0.0006367200000000, -0.0004100500000000, 0.0002182800000000 ] - [ 0.0006469600000000, 0.0003787700000000, 0.0000277700000000 ] - [ 0.0012678200000000, -0.0020050800000000, 0.0001223400000000 ] - [ -0.0003811600000000, -0.0027147800000000, 0.0003994600000000 ] - [ 0.0001536300000000, -0.0001606100000000, -0.0003336200000000 ] - [ 0.0000550000000000, 0.0008978700000000, -0.0000423400000000 ] - [ 0.0002667400000000, 0.0003127200000000, 0.0001172300000000 ] - [ -0.0003311200000000, 0.0026342500000000, 0.0008633000000000 ] - [ 0.0021828900000000, -0.0031914600000000, 0.0018190500000000 ] - [ -0.0003631200000000, 0.0006511400000000, 0.0000021400000000 ] - [ 0.0000440200000000, 0.0000052200000000, -0.0001175900000000 ] - [ -0.0010133300000000, 0.0013626300000000, -0.0024743400000000 ] - [ -0.0010732500000000, 0.0007686200000000, 0.0000964800000000 ] - [ -0.0000428700000000, 0.0011595500000000, 0.0001076700000000 ] - [ -0.0004894500000000, 0.0005392200000000, 0.0000282100000000 ] - [ 0.0001756400000000, -0.0005006400000000, 0.0000632200000000 ] - [ 0.0022765800000000, -0.0007455900000000, -0.0007318800000000 ] - [ 0.0126292600000000, -0.0124627100000000, -0.0075453000000000 ] - [ -0.0016795500000000, 0.0047882800000000, -0.0003118800000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0079146300000000, -0.0166230800000000, -0.0135476000000000 ] - [ -0.0000093700000000, 0.0006529800000000, -0.0004317000000000 ] - [ -0.0003192500000000, -0.0004151500000000, -0.0002216200000000 ] - [ -0.0003953300000000, 0.0003372300000000, -0.0002889600000000 ] - [ -0.0003872800000000, -0.0001246100000000, -0.0004925300000000 ] - [ 0.0003707900000000, -0.0000053500000000, -0.0001029000000000 ] - [ -0.0087893500000000, -0.0078724300000000, -0.0725378600000000 ] - [ -0.0000875700000000, 0.0004533600000000, 0.0001548500000000 ] - [ 0.0003425400000000, -0.0004151100000000, 0.0001558100000000 ] - [ -0.0002212600000000, 0.0002214800000000, -0.0007819400000000 ] - [ -0.0001437000000000, -0.0002453900000000, -0.0007760300000000 ] - [ 0.0004585100000000, -0.0000625300000000, -0.0007756000000000 ] - [ -0.0016252500000000, -0.0006823500000000, 0.0008271900000000 ] - [ 0.0001641000000000, -0.0001427500000000, -0.0000293800000000 ] - [ -0.0001053200000000, -0.0000360400000000, 0.0001972500000000 ] - [ -0.0000514600000000, 0.0002352500000000, 0.0002159800000000 ] - [ -0.0001200500000000, -0.0006112200000000, -0.0005801400000000 ] - [ 0.0007306400000000, -0.0000296200000000, 0.0002249200000000 ] - [ 0.0001815300000000, -0.0001444400000000, -0.0003130200000000 ] - [ -0.0001742800000000, 0.0001192500000000, -0.0002399800000000 ] - [ 0.0001852100000000, 0.0000995800000000, 0.0005644000000000 ] - [ -0.0000114200000000, -0.0000170000000000, 0.0003696300000000 ] - [ 0.0001744900000000, 0.0001603400000000, 0.0001596700000000 ] - [ 0.0000716000000000, 0.0005126500000000, 0.0001236900000000 ] - [ 0.0002127400000000, -0.0003425600000000, 0.0001067200000000 ] - [ -0.0004507900000000, 0.0007675700000000, 0.0001710800000000 ] - [ -0.0002143400000000, -0.0001067300000000, 0.0001023100000000 ] - [ -0.0011387200000000, -0.0004464900000000, 0.0000902200000000 ] - [ -0.0001786100000000, -0.0002748800000000, -0.0000572900000000 ] - [ 0.0005734700000000, 0.0003700100000000, -0.0000502600000000 ] - [ 0.0001357400000000, -0.0002767200000000, 0.0007298500000000 ] - [ -0.0003678400000000, 0.0003207700000000, 0.0008927400000000 ] - [ 0.0001973300000000, -0.0005272700000000, 0.0010056900000000 ] - [ -0.0015831600000000, -0.0014642500000000, -0.0004619400000000 ] - [ -0.0001027300000000, -0.0002098400000000, -0.0007935900000000 ] - [ 0.0003320300000000, 0.0000589700000000, -0.0007927000000000 ] - [ -0.0018927400000000, -0.0002230100000000, 0.0013060200000000 ] - [ 0.0010880200000000, -0.0016017400000000, 0.0023404300000000 ] - [ 0.0004843900000000, -0.0008015700000000, 0.0031643200000000 ] - [ 0.0000562100000000, 0.0003049000000000, 0.0019619600000000 ] - [ 0.0003042900000000, 0.0000310100000000, 0.0009535400000000 ] - [ 0.0002880700000000, 0.0002144000000000, -0.0010739800000000 ] - [ 0.0010537700000000, -0.0000820700000000, -0.0016168200000000 ] - [ -0.0013923000000000, 0.0422704700000000, 0.0029791200000000 ] - [ -0.0016541200000000, -0.0020051900000000, -0.0010879100000000 ] - [ -0.0019354700000000, 0.0012170600000000, -0.0014887700000000 ] - [ -0.0136252100000000, -0.0230411300000000, 0.0006225300000000 ] - [ -0.0002721700000000, 0.0013542600000000, 0.0022817000000000 ] - [ 0.0001782000000000, -0.0002455800000000, 0.0000824900000000 ] - [ 0.0002638400000000, 0.0004733300000000, 0.0001298100000000 ] - [ -0.0002127700000000, -0.0000508700000000, 0.0005361000000000 ] - [ -0.0005975000000000, 0.0002818100000000, 0.0001192900000000 ] - [ 0.0000125200000000, -0.0005218100000000, 0.0003717100000000 ] - [ -0.0002858800000000, 0.0000343800000000, 0.0015936800000000 ] - [ 0.0001703200000000, -0.0001551500000000, 0.0007942300000000 ] - [ 0.0005430200000000, 0.0007551700000000, 0.0010668000000000 ] - [ -0.0000561400000000, -0.0001082800000000, 0.0009552800000000 ] - [ -0.0003380800000000, -0.0000608400000000, -0.0004148000000000 ] - [ 0.0002795800000000, -0.0002018600000000, 0.0001692800000000 ] - [ 0.0000224600000000, 0.0001933800000000, 0.0001692400000000 ] - [ -0.0003592900000000, -0.0001844000000000, -0.0000469000000000 ] - [ 0.0000959100000000, -0.0000423100000000, -0.0001752400000000 ] - [ -0.0001363000000000, -0.0001947000000000, 0.0003187500000000 ] - [ -0.0000277600000000, 0.0002467500000000, 0.0002386900000000 ] - [ 0.0001168700000000, -0.0001832600000000, 0.0002294200000000 ] - [ 0.0003100000000000, 0.0000029800000000, -0.0001142200000000 ] - [ -0.0002153900000000, -0.0001511300000000, 0.0000587300000000 ] - [ -0.0002088800000000, 0.0000426700000000, -0.0002341200000000 ] - [ -0.0000980100000000, -0.0005974000000000, -0.0002649700000000 ] - [ -0.0006553700000000, 0.0005670200000000, -0.0003558800000000 ] - [ 0.0002007200000000, 0.0000895900000000, -0.0000103300000000 ] - [ -0.0000596800000000, 0.0000927600000000, -0.0002081900000000 ] - [ 0.0002225800000000, -0.0007878600000000, 0.0010585300000000 ] - [ 0.0002471300000000, 0.0000645000000000, 0.0010674600000000 ] - [ 0.0014936900000000, 0.0032928900000000, 0.0012559800000000 ] - [ -0.0008749600000000, 0.0004056500000000, -0.0011050800000000 ] - [ -0.0010919800000000, -0.0005027600000000, -0.0020702000000000 ] - [ 0.0006703100000000, -0.0003158900000000, -0.0010216400000000 ] - [ -0.0010909200000000, 0.0003075100000000, -0.0021522600000000 ] - [ 0.0009354000000000, 0.0000212200000000, -0.0042858800000000 ] - [ 0.0003941300000000, 0.0005857600000000, -0.0006297500000000 ] - [ 0.0005237400000000, -0.0005496000000000, 0.0023323500000000 ] - [ -0.0007923200000000, 0.0013828800000000, 0.0011252900000000 ] - [ 0.0078236600000000, 0.0073128900000000, 0.0788671500000000 ] - [ 0.0003037400000000, -0.0008809600000000, 0.0010880800000000 ] - [ 0.0003613700000000, 0.0007389900000000, 0.0010792900000000 ] - [ -0.0003704200000000, 0.0003154600000000, 0.0011037600000000 ] - [ 0.0009094400000000, 0.0000869000000000, -0.0012115900000000 ] - [ -0.0011499500000000, 0.0000629000000000, -0.0009221400000000 ] - [ 0.0006988300000000, -0.0000945200000000, -0.0010249500000000 ] - [ -0.0000480100000000, -0.0000609000000000, 0.0001508600000000 ] - [ -0.0001496000000000, -0.0005731600000000, -0.0000753600000000 ] - [ 0.0005202300000000, 0.0002438400000000, -0.0000009900000000 ] - [ -0.0004055300000000, 0.0000792800000000, 0.0005266200000000 ] - [ 0.0029695200000000, 0.0037138700000000, 0.0042679100000000 ] - [ -0.0004550500000000, -0.0001935000000000, 0.0001763200000000 ] - [ 0.0002939600000000, -0.0002931200000000, 0.0002006700000000 ] - [ -0.0022254400000000, -0.0003692800000000, -0.0011051000000000 ] - [ 0.0009595900000000, -0.0005445100000000, -0.0025469200000000 ] - [ 0.0004562900000000, 0.0000462100000000, -0.0002706700000000 ] - [ -0.0004773200000000, 0.0004130800000000, -0.0002426100000000 ] - [ 0.0001725900000000, 0.0005118400000000, 0.0001715200000000 ] - [ -0.0003488000000000, -0.0016441000000000, 0.0004249500000000 ] - [ 0.0022699200000000, -0.0028522700000000, 0.0031427100000000 ] - [ 0.0000499900000000, 0.0000189900000000, -0.0000610200000000 ] - [ -0.0000498800000000, -0.0004236000000000, -0.0001294200000000 ] - [ 0.0001878500000000, 0.0005873900000000, -0.0007047400000000 ] - [ -0.0002546900000000, 0.0001916400000000, -0.0001489800000000 ] - [ 0.0001109000000000, 0.0004731200000000, 0.0000032800000000 ] - [ -0.0004743300000000, -0.0001400400000000, -0.0002479100000000 ] - [ 0.0004686900000000, -0.0003309600000000, 0.0000420300000000 ] - [ 0.0005278100000000, -0.0002735100000000, -0.0011394400000000 ] - [ 0.0092566100000000, -0.0009934900000000, -0.0056937500000000 ] - [ 0.0004178400000000, 0.0000139300000000, 0.0005376800000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0075230100000000, 0.0160151300000000, 0.0137777800000000 ] - [ 0.0002309800000000, 0.0000597200000000, 0.0005605400000000 ] - [ -0.0004091900000000, 0.0002600800000000, 0.0003507000000000 ] - [ -0.0000996800000000, 0.0002022200000000, 0.0001645500000000 ] - [ 0.0001738300000000, -0.0006050000000000, 0.0003579500000000 ] - [ 0.0003554000000000, 0.0001575500000000, -0.0000249800000000 ] - [ 0.0087337300000000, 0.0094360700000000, 0.0738570900000000 ] - [ 0.0002244100000000, 0.0000417700000000, 0.0012991500000000 ] - [ -0.0008369300000000, 0.0002811400000000, 0.0012998300000000 ] - [ -0.0001300500000000, 0.0001345900000000, -0.0006732600000000 ] - [ 0.0000061200000000, -0.0002565400000000, -0.0006801800000000 ] - [ 0.0000358900000000, 0.0001920200000000, -0.0006799200000000 ] - [ 0.0009311800000000, 0.0003782700000000, -0.0007874500000000 ] - [ 0.0004418900000000, -0.0003011400000000, 0.0000678100000000 ] - [ -0.0001831200000000, -0.0001957800000000, 0.0004098500000000 ] - [ -0.0000067200000000, 0.0001356900000000, 0.0003982700000000 ] - [ 0.0004559100000000, 0.0004736100000000, 0.0011978000000000 ] - [ -0.0004468600000000, 0.0002662800000000, -0.0008336200000000 ] - [ -0.0001270600000000, -0.0002271700000000, -0.0002967500000000 ] - [ -0.0001693300000000, 0.0000159000000000, -0.0003699300000000 ] - [ -0.0002700400000000, -0.0008312200000000, -0.0005932100000000 ] - [ -0.0006022200000000, 0.0004672500000000, -0.0004144300000000 ] - [ 0.0005000500000000, 0.0001421500000000, -0.0001852000000000 ] - [ 0.0000091200000000, 0.0002196800000000, -0.0000967700000000 ] - [ 0.0002852100000000, -0.0002214700000000, 0.0000643500000000 ] - [ 0.0006925400000000, -0.0000668400000000, -0.0000028600000000 ] - [ -0.0005124200000000, -0.0000339200000000, 0.0000676200000000 ] - [ 0.0006373000000000, 0.0010053700000000, -0.0001934100000000 ] - [ -0.0000613900000000, -0.0004267200000000, -0.0000536700000000 ] - [ 0.0001509700000000, -0.0002390100000000, -0.0000565200000000 ] - [ 0.0002213600000000, -0.0000773800000000, 0.0006524300000000 ] - [ 0.0005021000000000, 0.0001670900000000, 0.0004897900000000 ] - [ -0.0006582600000000, 0.0003775400000000, 0.0003788000000000 ] - [ 0.0012083700000000, 0.0018326800000000, -0.0010424000000000 ] - [ -0.0000359000000000, -0.0002837300000000, -0.0007172600000000 ] - [ 0.0001358400000000, 0.0000814900000000, -0.0007161700000000 ] - [ 0.0011982900000000, -0.0000782500000000, -0.0011289700000000 ] - [ -0.0004832600000000, 0.0011448600000000, -0.0021442500000000 ] - [ -0.0007897900000000, 0.0005925500000000, -0.0025752600000000 ] - [ -0.0000886100000000, 0.0000734400000000, -0.0013782600000000 ] - [ 0.0000371100000000, -0.0001936600000000, -0.0003659500000000 ] - [ 0.0000069500000000, 0.0000113300000000, 0.0004056600000000 ] - [ -0.0010093200000000, -0.0002889800000000, 0.0009473600000000 ] - [ 0.0011070000000000, -0.0415639800000000, -0.0034947700000000 ] - [ 0.0015696700000000, 0.0012512800000000, 0.0009991500000000 ] - [ 0.0013004900000000, -0.0007435900000000, 0.0013790400000000 ] - [ 0.0143791100000000, 0.0234864600000000, -0.0006006500000000 ] - [ 0.0003743700000000, -0.0005807400000000, -0.0020921500000000 ] - [ 0.0003135000000000, -0.0003162800000000, 0.0000243600000000 ] - [ -0.0000248800000000, 0.0002229000000000, -0.0000211800000000 ] - [ -0.0005143500000000, -0.0000793100000000, -0.0004279300000000 ] - [ 0.0000967100000000, 0.0002817700000000, -0.0002912700000000 ] - [ -0.0002522300000000, -0.0001853700000000, -0.0005445100000000 ] - [ 0.0010278200000000, 0.0001098400000000, -0.0017726000000000 ] - [ 0.0001896900000000, -0.0002164400000000, 0.0007160800000000 ] - [ -0.0004135600000000, -0.0002700300000000, 0.0004397500000000 ] - [ -0.0004148100000000, -0.0000315100000000, 0.0005524300000000 ] - [ -0.0000194200000000, 0.0004137700000000, -0.0009692800000000 ] - [ -0.0004115000000000, -0.0002861400000000, -0.0015509100000000 ] - [ 0.0004540700000000, -0.0000487600000000, -0.0015514300000000 ] - [ -0.0003222100000000, -0.0001332800000000, 0.0001325100000000 ] - [ 0.0005394700000000, -0.0004202400000000, 0.0002829900000000 ] - [ -0.0001600200000000, -0.0000332200000000, 0.0003510900000000 ] - [ -0.0000077800000000, 0.0001233100000000, 0.0004255100000000 ] - [ 0.0002320400000000, 0.0000247500000000, 0.0004387900000000 ] - [ 0.0000016300000000, 0.0002103300000000, -0.0004721600000000 ] - [ 0.0002496900000000, -0.0002315100000000, -0.0006459900000000 ] - [ -0.0001336900000000, 0.0001187700000000, -0.0003560800000000 ] - [ 0.0000127300000000, -0.0001484100000000, 0.0000896600000000 ] - [ 0.0000532100000000, -0.0001288300000000, 0.0001830400000000 ] - [ 0.0004810300000000, 0.0002105700000000, -0.0001601700000000 ] - [ 0.0001416100000000, 0.0006545700000000, 0.0002974800000000 ] - [ -0.0001147400000000, -0.0004562900000000, 0.0007680700000000 ] - [ 0.0008024100000000, 0.0006504300000000, 0.0007638300000000 ] - [ -0.0025914200000000, -0.0027623500000000, 0.0005550900000000 ] - [ 0.0007837900000000, 0.0008446000000000, -0.0007159900000000 ] - [ 0.0000467800000000, -0.0002160500000000, 0.0002408500000000 ] - [ 0.0004515400000000, -0.0002067000000000, -0.0008040700000000 ] - [ 0.0011820100000000, -0.0015444200000000, 0.0039467800000000 ] - [ 0.0000825800000000, 0.0006633300000000, 0.0060870200000000 ] - [ -0.0015134000000000, -0.0000456800000000, 0.0024300700000000 ] - [ -0.0005996200000000, 0.0017727800000000, -0.0041380300000000 ] - [ -0.0002214300000000, -0.0020870100000000, -0.0029445900000000 ] - [ -0.0063256000000000, -0.0101490600000000, -0.0808489100000000 ] - [ -0.0002357000000000, -0.0003224300000000, 0.0007371400000000 ] - [ 0.0006566100000000, -0.0000245900000000, 0.0007455100000000 ] - [ -0.0007727100000000, 0.0002409700000000, 0.0007215300000000 ] - [ -0.0010170300000000, 0.0011667900000000, -0.0005953600000000 ] - [ 0.0001004600000000, -0.0007617000000000, -0.0008825500000000 ] - [ 0.0004258600000000, -0.0004390700000000, -0.0007780800000000 ] - [ 0.0000512800000000, 0.0000608100000000, -0.0001505800000000 ] - [ -0.0001450200000000, -0.0004449200000000, -0.0001835000000000 ] - [ 0.0005116000000000, 0.0000149600000000, -0.0002589500000000 ] - [ -0.0003418800000000, 0.0006743900000000, -0.0007786600000000 ] - [ -0.0027648100000000, -0.0028275100000000, -0.0040651300000000 ] - [ -0.0005751100000000, -0.0000630100000000, 0.0000840500000000 ] - [ 0.0004437200000000, -0.0004672600000000, 0.0000580800000000 ] - [ 0.0022268000000000, 0.0003609700000000, 0.0011005600000000 ] - [ -0.0012500700000000, -0.0004888000000000, 0.0022923900000000 ] - [ 0.0005718100000000, 0.0002076200000000, 0.0000201800000000 ] - [ -0.0002567300000000, 0.0003537600000000, -0.0000073600000000 ] - [ 0.0001217300000000, 0.0005074000000000, 0.0000763500000000 ] - [ -0.0006796000000000, 0.0014030200000000, -0.0001710200000000 ] - [ -0.0014767400000000, 0.0019914600000000, -0.0028698000000000 ] - [ -0.0000513500000000, -0.0000160900000000, 0.0000667700000000 ] - [ -0.0002427700000000, -0.0005928800000000, -0.0001180500000000 ] - [ 0.0008321800000000, -0.0003258100000000, 0.0004413300000000 ] - [ -0.0004857100000000, 0.0005740000000000, -0.0000986700000000 ] - [ 0.0001818600000000, 0.0005488700000000, 0.0002466000000000 ] - [ -0.0005559200000000, -0.0001114500000000, 0.0004990600000000 ] - [ 0.0002668200000000, -0.0004331800000000, 0.0002083100000000 ] - [ -0.0005121900000000, 0.0002684200000000, 0.0011370700000000 ] - [ -0.0091695600000000, 0.0009484900000000, 0.0056069600000000 ] - [ -0.0004215100000000, 0.0000038300000000, -0.0005217000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0001346600000000, 0.0011443700000000, -0.0007806300000000 ] - [ 0.0013958800000000, -0.0003380900000000, -0.0003038900000000 ] - [ -0.0007191600000000, 0.0000065000000000, 0.0000089600000000 ] - [ 0.0007306500000000, 0.0007558200000000, -0.0000313900000000 ] - [ 0.0012475900000000, -0.0031590700000000, -0.0018419400000000 ] - [ -0.0002214700000000, -0.0009186400000000, 0.0000919000000000 ] - [ 0.0009843800000000, 0.0034864400000000, -0.0005197400000000 ] - [ 0.0018088100000000, 0.0005128900000000, 0.0006117100000000 ] - [ -0.0008713100000000, 0.0007942200000000, 0.0008920000000000 ] - [ 0.0006277100000000, 0.0011973600000000, -0.0009147800000000 ] - [ -0.0000722000000000, -0.0014886100000000, -0.0012683400000000 ] - [ -0.0001588200000000, -0.0001076800000000, -0.0011091400000000 ] - [ -0.2515143900000000, -0.0539024400000000, 0.1459060100000000 ] - [ 0.0154388500000000, -0.0158846400000000, 0.0091013500000000 ] - [ -0.0001344600000000, 0.0012056700000000, 0.0034002700000000 ] - [ -0.0010220600000000, -0.0012314100000000, 0.0047142900000000 ] - [ -0.0017739100000000, 0.0019120500000000, -0.0271808200000000 ] - [ -0.0022154200000000, -0.0003169300000000, -0.0046705200000000 ] - [ -0.0029656100000000, 0.0004945900000000, -0.0045792200000000 ] - [ 0.0010298300000000, 0.0000171300000000, -0.0047829300000000 ] - [ -0.0076386600000000, -0.0126109900000000, -0.0105375700000000 ] - [ -0.0080253800000000, 0.0123175700000000, -0.0173467700000000 ] - [ 0.0220809600000000, 0.0041421600000000, -0.0181754300000000 ] - [ 0.0156168500000000, 0.0157753900000000, 0.0052558600000000 ] - [ 0.0005283800000000, -0.0014824700000000, 0.0004690400000000 ] - [ -0.0003112800000000, 0.0017540700000000, 0.0006613100000000 ] - [ 0.0019725900000000, 0.0005601200000000, -0.0002243600000000 ] - [ 0.0566171300000000, 0.0130055000000000, -0.0234760000000000 ] - [ 0.0017398100000000, -0.0047142700000000, 0.0012277500000000 ] - [ 0.0010757200000000, 0.0041253200000000, 0.0011063300000000 ] - [ 0.0004163200000000, -0.0015847700000000, 0.0006973700000000 ] - [ 0.0006312000000000, 0.0010757100000000, 0.0010097800000000 ] - [ 0.0032400000000000, -0.0014000400000000, 0.0009909800000000 ] - [ 0.0002809800000000, 0.0240255000000000, -0.0147642100000000 ] - [ 0.0027608000000000, -0.0007008300000000, 0.0014238700000000 ] - [ -0.0041675500000000, 0.0032000500000000, 0.0008767200000000 ] - [ 0.0016036400000000, 0.0000741400000000, -0.0011309900000000 ] - [ 0.0000600200000000, 0.0010137100000000, -0.0006746600000000 ] - [ 0.0018631400000000, 0.0006343100000000, 0.0023771500000000 ] - [ 0.0001400200000000, 0.0010120200000000, 0.0000801800000000 ] - [ 0.0008710200000000, -0.0002989300000000, -0.0000356800000000 ] - [ 0.0001099800000000, 0.0003884500000000, -0.0000935700000000 ] - [ 0.0017409200000000, 0.0000326200000000, -0.0010086500000000 ] - [ 0.0004421000000000, 0.0016576700000000, -0.0006168600000000 ] - [ 0.0005474000000000, 0.0008303500000000, 0.0008656200000000 ] - [ 0.0011212600000000, -0.0004868100000000, 0.0006452700000000 ] - [ 0.0030620100000000, 0.0014376000000000, -0.0020812400000000 ] - [ 0.0015148700000000, 0.0025399900000000, 0.0019936800000000 ] - [ 0.0059338200000000, 0.0001502200000000, -0.0007046500000000 ] - [ -0.0028591800000000, 0.0028409800000000, -0.0006781600000000 ] - [ -0.0035494300000000, -0.0030521400000000, 0.0001398000000000 ] - [ 0.0009367300000000, -0.0002572300000000, 0.0000043600000000 ] - [ -0.0001792800000000, 0.0013724100000000, 0.0001573600000000 ] - [ 0.0024381800000000, 0.0012925800000000, 0.0005001700000000 ] - [ 0.0019574700000000, 0.0028863500000000, -0.0007588300000000 ] - [ -0.0062266200000000, -0.0022765700000000, 0.0001022300000000 ] - [ -0.0012491500000000, -0.0022344400000000, -0.0008063100000000 ] - [ 0.0001628400000000, 0.0000959800000000, -0.0008552700000000 ] - [ 0.0005341600000000, 0.0010287700000000, -0.0004981500000000 ] - [ 0.0025095200000000, -0.0002723100000000, -0.0002394500000000 ] - [ 0.0016023100000000, 0.0001275300000000, -0.0012768700000000 ] - [ 0.0017709100000000, -0.0023998300000000, 0.0012318000000000 ] - [ -0.0003990800000000, -0.0005569400000000, 0.0001311100000000 ] - [ 0.0009791900000000, -0.0008380500000000, -0.0002119700000000 ] - [ 0.0007309500000000, 0.0003380100000000, 0.0002185500000000 ] - [ 0.0017491300000000, -0.0002656600000000, 0.0005535700000000 ] - [ -0.0002128200000000, -0.0000309300000000, 0.0003589600000000 ] - [ -0.0001358000000000, -0.0008761000000000, -0.0003753500000000 ] - [ 0.0007874900000000, -0.0006876500000000, -0.0001417900000000 ] - [ -0.0001129400000000, 0.0001638500000000, 0.0002293500000000 ] - [ 0.0007932600000000, -0.0005655400000000, -0.0002329600000000 ] - [ -0.0002925400000000, -0.0008126600000000, -0.0007400500000000 ] - [ -0.0083276700000000, 0.0074890500000000, -0.0127473100000000 ] - [ 0.0024672000000000, -0.0157971100000000, -0.0100175800000000 ] - [ 0.0970605600000000, 0.0219484000000000, -0.0261909200000000 ] - [ 0.0169536700000000, -0.0038749600000000, 0.0101017300000000 ] - [ 0.0052690600000000, 0.0099259100000000, 0.0076365400000000 ] - [ -0.0103978400000000, -0.0079018100000000, 0.0092201500000000 ] - [ -0.0001072600000000, -0.0036350200000000, 0.0012444200000000 ] - [ -0.0041862100000000, -0.0015728000000000, -0.0025038600000000 ] - [ -0.0030269200000000, 0.0003682400000000, 0.0017596800000000 ] - [ -0.0037393300000000, 0.0013224900000000, -0.0001955800000000 ] - [ 0.0004105100000000, -0.0017739500000000, -0.0018293800000000 ] - [ -0.0012603500000000, -0.0063913000000000, 0.0014114300000000 ] - [ -0.0021083700000000, 0.0044223400000000, 0.0018051400000000 ] - [ 0.0016132400000000, 0.0021473900000000, 0.0013768300000000 ] - [ -0.0029109300000000, -0.0014517500000000, 0.0017743400000000 ] - [ -0.0002015100000000, -0.0011685700000000, -0.0022007800000000 ] - [ -0.0060050400000000, 0.0004287300000000, -0.0012012100000000 ] - [ -0.0001331300000000, 0.0020299600000000, -0.0009435200000000 ] - [ 0.0043699600000000, 0.0003216800000000, 0.0014461000000000 ] - [ -0.0019251800000000, -0.0008859800000000, -0.0001821800000000 ] - [ 0.0023391200000000, 0.0038368200000000, 0.0012745900000000 ] - [ 0.0027300100000000, -0.0014240400000000, 0.0014980300000000 ] - [ 0.0002186400000000, 0.0000702100000000, 0.0033337600000000 ] - [ -0.0011931000000000, 0.0012712300000000, 0.0003695300000000 ] - [ 0.0004419900000000, -0.0019178600000000, 0.0004620600000000 ] - [ -0.0008577600000000, -0.0006397900000000, -0.0000622800000000 ] - [ -0.0005599800000000, -0.0040792700000000, -0.0027910300000000 ] - [ -0.0016784500000000, 0.0006366400000000, -0.0003638200000000 ] - [ 0.0003330800000000, -0.0004003700000000, -0.0003158300000000 ] - [ -0.0003812400000000, 0.0013346700000000, -0.0000510600000000 ] - [ -0.0008488400000000, -0.0014766500000000, -0.0000341200000000 ] - [ -0.0047095000000000, -0.0014020400000000, 0.0015255600000000 ] - [ -0.0004203700000000, 0.0003617900000000, -0.0000629500000000 ] - [ 0.0003790400000000, -0.0003362100000000, 0.0000961400000000 ] - [ 0.0008581400000000, 0.0000014300000000, 0.0001265600000000 ] - [ -0.0022178600000000, 0.0003257000000000, 0.0000038600000000 ] - [ -0.0011910700000000, -0.0008126700000000, 0.0000598700000000 ] - [ -0.0023325200000000, 0.0028962900000000, -0.0037588900000000 ] - [ 0.0005241700000000, 0.0010102700000000, 0.0002445400000000 ] - [ 0.0621834600000000, -0.0016849900000000, -0.0246318400000000 ] - [ -0.0045894400000000, -0.0017716900000000, 0.0004210600000000 ] - [ -0.0021349000000000, 0.0025763600000000, 0.0005267200000000 ]- atom: 13 displacement: [ -0.0100000000000000, -0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0003705700000000, -0.0017314400000000, 0.0009459500000000 ] - [ -0.0011627400000000, 0.0010808900000000, 0.0004704000000000 ] - [ -0.0000320500000000, -0.0001477900000000, 0.0001529200000000 ] - [ -0.0012485600000000, -0.0001837000000000, -0.0001293500000000 ] - [ -0.0015025800000000, 0.0024404400000000, 0.0016825000000000 ] - [ 0.0009835100000000, 0.0010703800000000, -0.0002566500000000 ] - [ -0.0006594000000000, -0.0038775400000000, 0.0020195200000000 ] - [ -0.0016789900000000, -0.0000333200000000, 0.0008786400000000 ] - [ 0.0003917800000000, -0.0009167000000000, 0.0005997300000000 ] - [ -0.0009719600000000, -0.0008457700000000, -0.0005748000000000 ] - [ -0.0000816700000000, 0.0010096900000000, -0.0002204500000000 ] - [ 0.0006464700000000, 0.0002233900000000, -0.0003804700000000 ] - [ 0.2487619100000000, 0.0500240800000000, -0.1434451300000000 ] - [ -0.0151215100000000, 0.0157858900000000, -0.0092995800000000 ] - [ -0.0001280200000000, -0.0014359200000000, -0.0028793500000000 ] - [ 0.0009827700000000, 0.0015945500000000, -0.0042082600000000 ] - [ 0.0018566600000000, -0.0020150800000000, 0.0276882900000000 ] - [ 0.0025016800000000, 0.0005251900000000, 0.0041319100000000 ] - [ 0.0030426700000000, -0.0008508400000000, 0.0040553100000000 ] - [ -0.0013625400000000, 0.0001176400000000, 0.0042760900000000 ] - [ 0.0076980400000000, 0.0119200100000000, 0.0105311700000000 ] - [ 0.0076348400000000, -0.0120253700000000, 0.0174914100000000 ] - [ -0.0218411100000000, -0.0038554900000000, 0.0184603600000000 ] - [ -0.0158435000000000, -0.0153764500000000, -0.0053948700000000 ] - [ -0.0000276700000000, 0.0008972700000000, -0.0002676100000000 ] - [ 0.0005768100000000, -0.0010387200000000, -0.0004570800000000 ] - [ -0.0027489300000000, -0.0006985800000000, 0.0004308700000000 ] - [ -0.0554185900000000, -0.0121862400000000, 0.0229017300000000 ] - [ -0.0020261400000000, 0.0040310700000000, -0.0014008100000000 ] - [ -0.0003064700000000, -0.0040462800000000, -0.0012736800000000 ] - [ -0.0000797100000000, 0.0012407100000000, 0.0007203800000000 ] - [ -0.0004951600000000, -0.0006081800000000, 0.0004082500000000 ] - [ -0.0037178100000000, 0.0012747900000000, 0.0004271400000000 ] - [ -0.0009376100000000, -0.0236804500000000, 0.0132488100000000 ] - [ -0.0029284600000000, 0.0002235400000000, -0.0029992500000000 ] - [ 0.0047203500000000, -0.0030873900000000, -0.0024307100000000 ] - [ -0.0022290300000000, -0.0003773900000000, 0.0012385300000000 ] - [ 0.0005152400000000, -0.0014079800000000, 0.0007851700000000 ] - [ -0.0021744800000000, -0.0008307600000000, -0.0018545300000000 ] - [ -0.0001636800000000, -0.0006542500000000, 0.0004527600000000 ] - [ -0.0005526100000000, 0.0001410500000000, 0.0005768800000000 ] - [ 0.0001775600000000, -0.0001806800000000, -0.0005224700000000 ] - [ -0.0017189700000000, -0.0003868700000000, 0.0003941800000000 ] - [ -0.0007768900000000, -0.0015142000000000, 0.0000046700000000 ] - [ -0.0005934400000000, -0.0015260900000000, -0.0008873700000000 ] - [ -0.0017256700000000, 0.0008847700000000, -0.0006806300000000 ] - [ -0.0024650200000000, -0.0011308300000000, 0.0020801100000000 ] - [ -0.0014748600000000, -0.0018648700000000, -0.0018967800000000 ] - [ -0.0054993200000000, -0.0007509800000000, 0.0008601700000000 ] - [ 0.0031508600000000, -0.0021314100000000, 0.0008327000000000 ] - [ 0.0028033200000000, 0.0029333200000000, 0.0000004800000000 ] - [ -0.0014593100000000, 0.0008606400000000, -0.0002129800000000 ] - [ -0.0000809900000000, -0.0021176100000000, -0.0003693800000000 ] - [ -0.0016917500000000, -0.0011666700000000, -0.0007026500000000 ] - [ -0.0016317400000000, -0.0032923300000000, 0.0023265400000000 ] - [ 0.0064200100000000, 0.0027841700000000, 0.0014476500000000 ] - [ 0.0008194600000000, 0.0020861000000000, 0.0023500700000000 ] - [ -0.0005057000000000, 0.0002582400000000, -0.0005621900000000 ] - [ -0.0006787900000000, -0.0015140700000000, -0.0009248600000000 ] - [ -0.0020594100000000, 0.0004026500000000, -0.0011801600000000 ] - [ -0.0022329300000000, -0.0004467200000000, 0.0013007100000000 ] - [ -0.0011897400000000, 0.0020214200000000, -0.0012114000000000 ] - [ 0.0001124600000000, 0.0003503300000000, 0.0004814500000000 ] - [ -0.0010174200000000, 0.0012012600000000, 0.0008290400000000 ] - [ -0.0004063900000000, -0.0004962500000000, 0.0004000800000000 ] - [ -0.0014584900000000, 0.0004629000000000, -0.0010890300000000 ] - [ 0.0002383500000000, -0.0003362500000000, -0.0008969900000000 ] - [ -0.0001913800000000, 0.0010436400000000, -0.0001605600000000 ] - [ -0.0008436500000000, 0.0000015100000000, 0.0000374400000000 ] - [ -0.0004581300000000, 0.0002166200000000, -0.0003334100000000 ] - [ -0.0001906200000000, 0.0008707500000000, 0.0001375900000000 ] - [ 0.0003380900000000, 0.0015076900000000, 0.0007600300000000 ] - [ 0.0085587700000000, -0.0088124200000000, 0.0148284200000000 ] - [ -0.0015383200000000, 0.0167083400000000, 0.0120456600000000 ] - [ -0.0931819700000000, -0.0184445800000000, 0.0230421100000000 ] - [ -0.0172171500000000, 0.0051301200000000, -0.0120582400000000 ] - [ -0.0063125000000000, -0.0106420500000000, -0.0095509400000000 ] - [ 0.0116332500000000, 0.0074552000000000, -0.0112209200000000 ] - [ 0.0002378200000000, 0.0024024200000000, 0.0006283300000000 ] - [ 0.0052456800000000, 0.0023107900000000, 0.0043814100000000 ] - [ 0.0018964700000000, 0.0001423600000000, 0.0001045100000000 ] - [ 0.0036561300000000, -0.0000919600000000, -0.0016903900000000 ] - [ -0.0014357900000000, 0.0010379500000000, -0.0000556500000000 ] - [ 0.0024363300000000, 0.0059057300000000, -0.0033184200000000 ] - [ 0.0022370600000000, -0.0056842600000000, 0.0000812400000000 ] - [ -0.0006066100000000, -0.0014173700000000, 0.0005156300000000 ] - [ 0.0017682300000000, 0.0019949400000000, 0.0001089500000000 ] - [ 0.0000717500000000, 0.0024435300000000, 0.0003337700000000 ] - [ 0.0049970700000000, -0.0011555000000000, -0.0006678500000000 ] - [ 0.0012980100000000, -0.0025592100000000, -0.0009273300000000 ] - [ -0.0044141600000000, -0.0003224100000000, -0.0014756400000000 ] - [ 0.0016394900000000, -0.0001292100000000, -0.0000750300000000 ] - [ -0.0013049600000000, -0.0036166500000000, -0.0015521500000000 ] - [ -0.0034924500000000, 0.0022081500000000, -0.0017662700000000 ] - [ 0.0000860500000000, 0.0009508700000000, -0.0030960000000000 ] - [ 0.0001601300000000, -0.0015381900000000, -0.0001105500000000 ] - [ 0.0002887400000000, 0.0011620300000000, -0.0002092100000000 ] - [ 0.0008637800000000, 0.0006411800000000, 0.0000567500000000 ] - [ 0.0002786900000000, 0.0030818000000000, 0.0025582200000000 ] - [ 0.0027264100000000, -0.0003882700000000, 0.0001161800000000 ] - [ -0.0010742900000000, 0.0011623200000000, 0.0000696300000000 ] - [ 0.0006810500000000, -0.0003229300000000, 0.0002983500000000 ] - [ -0.0001813600000000, 0.0012316000000000, 0.0002819800000000 ] - [ 0.0054635200000000, 0.0006326700000000, -0.0012751300000000 ] - [ 0.0004244200000000, -0.0003620800000000, 0.0000684600000000 ] - [ -0.0006755500000000, -0.0006863200000000, -0.0003440400000000 ] - [ 0.0001716800000000, 0.0002588600000000, -0.0003751700000000 ] - [ 0.0014950400000000, 0.0004410200000000, -0.0002524200000000 ] - [ 0.0014949800000000, 0.0018457500000000, 0.0001902600000000 ] - [ 0.0013193300000000, -0.0031550400000000, 0.0040094400000000 ] - [ 0.0002066500000000, -0.0017834400000000, -0.0000011200000000 ] - [ -0.0656267900000000, 0.0020532800000000, 0.0275449100000000 ] - [ 0.0046157700000000, 0.0017732200000000, -0.0004483600000000 ] - [ 0.0021577600000000, -0.0025814000000000, -0.0005075500000000 ]- atom: 13 displacement: [ -0.0050000000375821, 0.0086602540161464, 0.0000000000000000 ] forces: - [ 0.0008633600000000, -0.0006685600000000, 0.0002514700000000 ] - [ -0.0004401500000000, 0.0005239800000000, 0.0001878400000000 ] - [ -0.0000477000000000, 0.0003493100000000, 0.0000867300000000 ] - [ -0.0005085500000000, 0.0001548700000000, -0.0000385300000000 ] - [ -0.0008294800000000, 0.0006988300000000, 0.0006252300000000 ] - [ 0.0005510600000000, 0.0007478900000000, -0.0001917900000000 ] - [ 0.0003515600000000, -0.0014818800000000, 0.0009157500000000 ] - [ -0.0008248700000000, 0.0000810200000000, 0.0007631300000000 ] - [ 0.0000044100000000, -0.0001003700000000, 0.0007327900000000 ] - [ -0.0004692700000000, -0.0001946800000000, -0.0006444300000000 ] - [ -0.0004995900000000, 0.0001796200000000, -0.0005054700000000 ] - [ 0.0000259100000000, 0.0005619500000000, -0.0006707300000000 ] - [ 0.0803325900000000, -0.0593339500000000, -0.0335185500000000 ] - [ -0.0143149800000000, 0.0096955100000000, -0.0055068300000000 ] - [ 0.0006386800000000, -0.0010387900000000, -0.0003618600000000 ] - [ -0.0000354400000000, 0.0007149900000000, -0.0023750100000000 ] - [ -0.0009263600000000, -0.0113729500000000, 0.0193775700000000 ] - [ 0.0014363100000000, 0.0001778800000000, 0.0022441900000000 ] - [ 0.0013311100000000, -0.0003567000000000, 0.0008898000000000 ] - [ -0.0005919200000000, -0.0001053100000000, 0.0013624500000000 ] - [ 0.0014671600000000, 0.0064801400000000, 0.0097258600000000 ] - [ 0.0058929500000000, -0.0050662500000000, 0.0031647200000000 ] - [ -0.0072241400000000, -0.0004013200000000, 0.0060554700000000 ] - [ -0.0012282400000000, -0.0059492200000000, -0.0036717100000000 ] - [ -0.0006919000000000, 0.0008068600000000, -0.0002059700000000 ] - [ 0.0001631800000000, 0.0007490000000000, 0.0001012100000000 ] - [ -0.0014228700000000, -0.0003996400000000, 0.0002623500000000 ] - [ -0.0299023300000000, -0.0158532500000000, 0.0108703400000000 ] - [ -0.0014746400000000, 0.0023705200000000, -0.0009877800000000 ] - [ 0.0011034200000000, -0.0011659000000000, -0.0007907200000000 ] - [ -0.0002546600000000, 0.0009880500000000, 0.0006850100000000 ] - [ -0.0000076400000000, 0.0003308500000000, 0.0005970400000000 ] - [ -0.0018753300000000, 0.0004996700000000, 0.0006437500000000 ] - [ 0.0202564700000000, 0.0077962900000000, -0.0139428400000000 ] - [ -0.0026707300000000, -0.0007001000000000, -0.0023915300000000 ] - [ 0.0044244800000000, -0.0002170300000000, -0.0008085700000000 ] - [ -0.0010487700000000, -0.0001441200000000, 0.0004975900000000 ] - [ 0.0004404400000000, -0.0005045300000000, 0.0002523600000000 ] - [ -0.0008459400000000, -0.0006479600000000, -0.0004160400000000 ] - [ 0.0001146200000000, 0.0000923100000000, 0.0002224400000000 ] - [ -0.0001903900000000, 0.0001724300000000, 0.0004746700000000 ] - [ 0.0001721800000000, 0.0002758900000000, -0.0003902000000000 ] - [ -0.0007371200000000, -0.0003264200000000, -0.0000463700000000 ] - [ -0.0000379100000000, -0.0003394700000000, -0.0003845700000000 ] - [ -0.0000192300000000, -0.0002470900000000, -0.0000139600000000 ] - [ -0.0009013600000000, 0.0005378400000000, -0.0003638600000000 ] - [ 0.0000584000000000, -0.0001485800000000, 0.0002147600000000 ] - [ -0.0005522700000000, -0.0006581400000000, -0.0007519800000000 ] - [ -0.0018170700000000, -0.0006177900000000, 0.0004073600000000 ] - [ 0.0013123300000000, -0.0003747300000000, 0.0000033800000000 ] - [ 0.0009482600000000, 0.0013935700000000, 0.0003634900000000 ] - [ -0.0009670800000000, 0.0007055100000000, -0.0001777000000000 ] - [ -0.0000041700000000, -0.0006793600000000, -0.0001659300000000 ] - [ -0.0006158000000000, -0.0007466300000000, -0.0002988000000000 ] - [ -0.0005754300000000, -0.0019832700000000, 0.0014788100000000 ] - [ 0.0025614900000000, 0.0012190700000000, 0.0004491600000000 ] - [ -0.0001415800000000, 0.0013291700000000, 0.0015628500000000 ] - [ -0.0003923200000000, 0.0006206300000000, -0.0006794000000000 ] - [ 0.0000730000000000, -0.0003505100000000, -0.0007533200000000 ] - [ -0.0006930400000000, 0.0000825400000000, -0.0008217600000000 ] - [ -0.0011018700000000, -0.0001802600000000, 0.0005588000000000 ] - [ -0.0006030400000000, 0.0009914700000000, -0.0007426300000000 ] - [ -0.0001978400000000, 0.0003372000000000, 0.0003098900000000 ] - [ -0.0006179700000000, 0.0005885900000000, 0.0004767800000000 ] - [ -0.0000076000000000, -0.0001393400000000, 0.0004377200000000 ] - [ -0.0005527900000000, 0.0002802600000000, -0.0006113400000000 ] - [ 0.0000232200000000, 0.0000901400000000, -0.0005014900000000 ] - [ -0.0004895600000000, 0.0007316000000000, -0.0002078000000000 ] - [ -0.0003997000000000, -0.0000814100000000, 0.0000486300000000 ] - [ -0.0007555900000000, 0.0008945900000000, -0.0005747300000000 ] - [ -0.0005345300000000, 0.0005605900000000, 0.0003549000000000 ] - [ 0.0002134300000000, 0.0013496200000000, 0.0006333300000000 ] - [ 0.0064912900000000, -0.0054085700000000, 0.0106131500000000 ] - [ -0.0043445300000000, 0.0060742600000000, 0.0041187600000000 ] - [ -0.0133123400000000, 0.0612127100000000, -0.0167155100000000 ] - [ -0.0061927800000000, 0.0015440700000000, -0.0033428700000000 ] - [ -0.0034174000000000, -0.0066277700000000, -0.0055661300000000 ] - [ 0.0054814100000000, 0.0032663300000000, -0.0053696000000000 ] - [ -0.0003165600000000, -0.0001373000000000, 0.0009611400000000 ] - [ 0.0025448100000000, 0.0016424300000000, 0.0020735200000000 ] - [ 0.0006855400000000, -0.0003823700000000, 0.0005947600000000 ] - [ 0.0016684500000000, 0.0005259800000000, -0.0011528400000000 ] - [ -0.0010776700000000, -0.0007867800000000, -0.0007705200000000 ] - [ -0.0000884400000000, 0.0014874900000000, -0.0011548300000000 ] - [ 0.0016136100000000, -0.0025759700000000, 0.0008197800000000 ] - [ 0.0005015800000000, -0.0012395700000000, 0.0006636000000000 ] - [ 0.0001714000000000, 0.0008684700000000, 0.0004617600000000 ] - [ 0.0003550000000000, -0.0000919300000000, -0.0004067700000000 ] - [ 0.0020027700000000, -0.0007761900000000, -0.0008951500000000 ] - [ 0.0022876300000000, -0.0020090800000000, -0.0009565900000000 ] - [ -0.0020814700000000, 0.0008428500000000, -0.0008628900000000 ] - [ 0.0004497900000000, -0.0000362200000000, -0.0001018200000000 ] - [ 0.0004594600000000, -0.0023995000000000, -0.0019836800000000 ] - [ -0.0010169100000000, 0.0001422700000000, 0.0000209300000000 ] - [ 0.0001235300000000, 0.0013220700000000, -0.0010181600000000 ] - [ -0.0000132200000000, -0.0006935100000000, 0.0000948700000000 ] - [ 0.0000732300000000, 0.0000471500000000, -0.0001030500000000 ] - [ 0.0002206600000000, 0.0001527400000000, -0.0000046500000000 ] - [ -0.0008530300000000, 0.0002284100000000, 0.0000884200000000 ] - [ 0.0016139300000000, 0.0000256400000000, -0.0001345100000000 ] - [ -0.0007258600000000, -0.0001012900000000, 0.0000903500000000 ] - [ 0.0005538100000000, -0.0001204400000000, 0.0002062400000000 ] - [ -0.0005797100000000, 0.0000452300000000, 0.0001671200000000 ] - [ 0.0024622600000000, 0.0003526000000000, -0.0005652100000000 ] - [ 0.0002795400000000, -0.0003080500000000, 0.0000416200000000 ] - [ -0.0001840000000000, -0.0008762100000000, -0.0001636000000000 ] - [ 0.0003158400000000, -0.0001034900000000, -0.0002174500000000 ] - [ 0.0004290000000000, 0.0004809100000000, -0.0001660600000000 ] - [ 0.0004905900000000, 0.0009298300000000, 0.0002691500000000 ] - [ 0.0013090500000000, -0.0013790700000000, 0.0021083600000000 ] - [ 0.0004861200000000, -0.0013397800000000, 0.0000001800000000 ] - [ -0.0450954200000000, 0.0143769600000000, 0.0246912700000000 ] - [ 0.0011432400000000, 0.0003530400000000, 0.0000532300000000 ] - [ 0.0013665200000000, -0.0021131000000000, -0.0002617700000000 ]- atom: 13 displacement: [ 0.0050000000375821, -0.0086602540161464, 0.0000000000000000 ] forces: - [ -0.0003474100000000, 0.0001056400000000, -0.0001060600000000 ] - [ 0.0006542400000000, 0.0002048300000000, -0.0000435600000000 ] - [ -0.0006913200000000, -0.0005123000000000, 0.0000543300000000 ] - [ -0.0000087300000000, 0.0003978800000000, -0.0001028300000000 ] - [ 0.0005991400000000, -0.0014090900000000, -0.0007612700000000 ] - [ 0.0001942100000000, -0.0005816600000000, 0.0000465300000000 ] - [ -0.0000072800000000, 0.0011192700000000, 0.0005538700000000 ] - [ 0.0009351100000000, 0.0003958100000000, 0.0006997700000000 ] - [ -0.0004714200000000, -0.0000416200000000, 0.0007287500000000 ] - [ 0.0001168900000000, 0.0005364800000000, -0.0008200700000000 ] - [ 0.0003745700000000, -0.0006539500000000, -0.0009573100000000 ] - [ 0.0004455600000000, -0.0004256500000000, -0.0007916000000000 ] - [ -0.0798177400000000, 0.0591094800000000, 0.0325237500000000 ] - [ 0.0146259500000000, -0.0099219000000000, 0.0054037800000000 ] - [ -0.0009227300000000, 0.0007979500000000, 0.0009592200000000 ] - [ -0.0000174500000000, -0.0003430100000000, 0.0029647700000000 ] - [ 0.0011448700000000, 0.0113005100000000, -0.0187020300000000 ] - [ -0.0011361900000000, 0.0000669100000000, -0.0028206000000000 ] - [ -0.0012705300000000, -0.0000028600000000, -0.0015075000000000 ] - [ 0.0002419400000000, 0.0002348300000000, -0.0019698300000000 ] - [ -0.0015023900000000, -0.0071081800000000, -0.0096013700000000 ] - [ -0.0064743600000000, 0.0055027800000000, -0.0032414600000000 ] - [ 0.0078107700000000, 0.0006917700000000, -0.0060113100000000 ] - [ 0.0012898300000000, 0.0066231200000000, 0.0036638900000000 ] - [ 0.0012093400000000, -0.0013796800000000, 0.0003903000000000 ] - [ 0.0000793600000000, -0.0000342900000000, 0.0000837500000000 ] - [ 0.0006656300000000, 0.0002486800000000, -0.0000741100000000 ] - [ 0.0296074200000000, 0.0166168400000000, -0.0109635900000000 ] - [ 0.0012195300000000, -0.0030509100000000, 0.0008441000000000 ] - [ -0.0003700500000000, 0.0012966400000000, 0.0006665600000000 ] - [ 0.0006079900000000, -0.0013198900000000, 0.0007068800000000 ] - [ 0.0001242700000000, 0.0001404600000000, 0.0007940700000000 ] - [ 0.0014090600000000, -0.0006403300000000, 0.0007467600000000 ] - [ -0.0204622400000000, -0.0072749100000000, 0.0123601200000000 ] - [ 0.0025099100000000, 0.0002130700000000, 0.0008425400000000 ] - [ -0.0039721300000000, 0.0003436600000000, -0.0007190600000000 ] - [ 0.0003610400000000, -0.0001723200000000, -0.0003208900000000 ] - [ 0.0001762900000000, 0.0000603500000000, -0.0000706500000000 ] - [ 0.0005335600000000, 0.0004221400000000, 0.0010038700000000 ] - [ -0.0001573000000000, 0.0002814400000000, 0.0003752800000000 ] - [ 0.0005320700000000, -0.0003254100000000, 0.0001273800000000 ] - [ 0.0001184000000000, -0.0000446100000000, -0.0002927700000000 ] - [ 0.0007778500000000, -0.0000473800000000, -0.0006278000000000 ] - [ -0.0003153700000000, 0.0004741800000000, -0.0002952400000000 ] - [ -0.0000513100000000, -0.0005131100000000, -0.0000808900000000 ] - [ 0.0002609400000000, -0.0000968700000000, 0.0002626100000000 ] - [ 0.0006063500000000, 0.0004671100000000, -0.0002885200000000 ] - [ 0.0006163600000000, 0.0013873300000000, 0.0009130500000000 ] - [ 0.0023064800000000, 0.0000524200000000, -0.0002852000000000 ] - [ -0.0010670800000000, 0.0010904900000000, 0.0001342200000000 ] - [ -0.0016721200000000, -0.0015206900000000, -0.0002431600000000 ] - [ 0.0004459800000000, -0.0001319000000000, -0.0000080900000000 ] - [ -0.0002345100000000, -0.0000515800000000, -0.0000229400000000 ] - [ 0.0013536500000000, 0.0008925500000000, 0.0001112500000000 ] - [ 0.0009242500000000, 0.0016179600000000, 0.0000474300000000 ] - [ -0.0024219900000000, -0.0007311300000000, 0.0010856300000000 ] - [ -0.0003052100000000, -0.0014641200000000, -0.0000398500000000 ] - [ 0.0000378200000000, -0.0002879700000000, -0.0007106900000000 ] - [ -0.0001916100000000, -0.0001308300000000, -0.0006400400000000 ] - [ 0.0011329100000000, 0.0000677400000000, -0.0005707000000000 ] - [ 0.0004125100000000, -0.0001477600000000, -0.0004696900000000 ] - [ 0.0012275900000000, -0.0014163000000000, 0.0008302000000000 ] - [ -0.0000929300000000, -0.0005666700000000, 0.0003657800000000 ] - [ 0.0005666200000000, -0.0002098100000000, 0.0001997900000000 ] - [ 0.0003537800000000, -0.0000085000000000, 0.0002371700000000 ] - [ 0.0008491500000000, -0.0000572400000000, 0.0000160400000000 ] - [ 0.0000186200000000, -0.0004691700000000, -0.0000966100000000 ] - [ 0.0001480500000000, -0.0005734300000000, -0.0003857200000000 ] - [ 0.0003236900000000, -0.0006576100000000, -0.0002162300000000 ] - [ 0.0001416800000000, -0.0004604600000000, 0.0003997000000000 ] - [ 0.0012127300000000, -0.0002435800000000, -0.0005236900000000 ] - [ -0.0001429300000000, -0.0005907200000000, -0.0005421400000000 ] - [ -0.0063324500000000, 0.0040989300000000, -0.0086073900000000 ] - [ 0.0054000300000000, -0.0053103100000000, -0.0022441700000000 ] - [ 0.0118762700000000, -0.0611551500000000, 0.0188314500000000 ] - [ 0.0061018200000000, -0.0003106500000000, 0.0014602400000000 ] - [ 0.0023354900000000, 0.0058216700000000, 0.0036743600000000 ] - [ -0.0043272900000000, -0.0038060600000000, 0.0035131600000000 ] - [ 0.0004214900000000, -0.0010971300000000, 0.0008495700000000 ] - [ -0.0014845900000000, -0.0009220600000000, -0.0002423400000000 ] - [ -0.0018013000000000, 0.0009172400000000, 0.0012113800000000 ] - [ -0.0017318100000000, 0.0007097900000000, -0.0006803100000000 ] - [ 0.0000498600000000, 0.0000789700000000, -0.0010539500000000 ] - [ 0.0012390400000000, -0.0019969500000000, -0.0006910700000000 ] - [ -0.0015148600000000, 0.0013099000000000, 0.0010051700000000 ] - [ 0.0005178400000000, 0.0019424200000000, 0.0011665800000000 ] - [ -0.0013016500000000, -0.0003184800000000, 0.0013666700000000 ] - [ -0.0004621100000000, 0.0013514000000000, -0.0013995700000000 ] - [ -0.0030174900000000, 0.0000584100000000, -0.0009206700000000 ] - [ -0.0011655600000000, 0.0014663500000000, -0.0008564300000000 ] - [ 0.0020517400000000, -0.0008424400000000, 0.0008491400000000 ] - [ -0.0007300300000000, -0.0009794100000000, -0.0001585600000000 ] - [ 0.0005573900000000, 0.0026441500000000, 0.0017349300000000 ] - [ 0.0002569200000000, 0.0006320100000000, -0.0002964800000000 ] - [ 0.0001682300000000, -0.0002989300000000, 0.0012550700000000 ] - [ -0.0010106600000000, 0.0004288000000000, 0.0001687500000000 ] - [ 0.0006636000000000, -0.0008023400000000, 0.0003649500000000 ] - [ -0.0002159900000000, -0.0001491100000000, -0.0000010800000000 ] - [ 0.0005723300000000, -0.0012255500000000, -0.0003246400000000 ] - [ -0.0005751000000000, 0.0002333200000000, -0.0001218700000000 ] - [ -0.0000135000000000, 0.0008669900000000, -0.0003449700000000 ] - [ -0.0002614300000000, 0.0011349300000000, 0.0000462600000000 ] - [ -0.0004455200000000, -0.0002990600000000, 0.0000855100000000 ] - [ -0.0016949100000000, -0.0011070000000000, 0.0008108500000000 ] - [ -0.0002779600000000, 0.0003055100000000, -0.0000362700000000 ] - [ -0.0001051400000000, -0.0001440500000000, -0.0000895300000000 ] - [ 0.0007083300000000, 0.0003639800000000, -0.0000363200000000 ] - [ -0.0011614200000000, 0.0002776400000000, -0.0000855000000000 ] - [ -0.0001972800000000, 0.0000939800000000, -0.0000158200000000 ] - [ -0.0023424400000000, 0.0011039500000000, -0.0018441900000000 ] - [ 0.0002511200000000, 0.0005730400000000, 0.0002514300000000 ] - [ 0.0442966500000000, -0.0145504500000000, -0.0240171300000000 ] - [ -0.0011196200000000, -0.0003369500000000, -0.0000774300000000 ] - [ -0.0013576500000000, 0.0020977500000000, 0.0002821200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002279700000000, -0.0013533400000000, 0.0007906700000000 ] - [ -0.0006316300000000, 0.0008691700000000, 0.0003613800000000 ] - [ -0.0000986700000000, 0.0000674800000000, 0.0002192400000000 ] - [ -0.0007863600000000, -0.0000272300000000, -0.0000395100000000 ] - [ -0.0015927100000000, 0.0017656600000000, 0.0011125000000000 ] - [ 0.0006951500000000, 0.0006293500000000, -0.0000638300000000 ] - [ -0.0006977000000000, -0.0028779000000000, 0.0015656800000000 ] - [ -0.0008917700000000, 0.0001350800000000, 0.0008665100000000 ] - [ 0.0001358900000000, -0.0005312600000000, 0.0007075300000000 ] - [ -0.0006410000000000, -0.0004946300000000, -0.0005840400000000 ] - [ -0.0003863400000000, 0.0006319200000000, -0.0001793700000000 ] - [ 0.0004791600000000, 0.0001687000000000, -0.0003640800000000 ] - [ 0.1429386900000000, 0.0438950400000000, -0.1853377100000000 ] - [ -0.0013449900000000, 0.0049770900000000, -0.0081848900000000 ] - [ 0.0002400600000000, -0.0005886900000000, -0.0018932600000000 ] - [ 0.0011828900000000, 0.0006349700000000, -0.0020758300000000 ] - [ -0.0293124400000000, -0.0079466400000000, 0.0480991300000000 ] - [ 0.0026294900000000, 0.0002912700000000, 0.0054387600000000 ] - [ 0.0017150800000000, -0.0006558300000000, 0.0047953700000000 ] - [ -0.0010036300000000, -0.0000000700000000, 0.0036552800000000 ] - [ 0.0031873600000000, 0.0180813400000000, 0.0172262900000000 ] - [ 0.0005943500000000, -0.0115549500000000, 0.0172069100000000 ] - [ -0.0181276300000000, -0.0034918300000000, 0.0141498600000000 ] - [ -0.0053730700000000, -0.0071510000000000, -0.0082158600000000 ] - [ 0.0000153900000000, 0.0003573200000000, -0.0003701000000000 ] - [ 0.0004718200000000, -0.0007742000000000, -0.0004043400000000 ] - [ -0.0016079500000000, -0.0004312500000000, 0.0002207800000000 ] - [ -0.0134870100000000, -0.0016614200000000, -0.0080541700000000 ] - [ -0.0006408500000000, 0.0010315700000000, -0.0006279400000000 ] - [ 0.0004008800000000, -0.0018897700000000, -0.0009105700000000 ] - [ 0.0000003800000000, 0.0005455100000000, 0.0006288300000000 ] - [ -0.0002262100000000, -0.0003710000000000, 0.0004667200000000 ] - [ -0.0018967400000000, 0.0005754900000000, 0.0004897500000000 ] - [ -0.0128100400000000, -0.0212400000000000, -0.0000699100000000 ] - [ -0.0009123800000000, 0.0004063900000000, -0.0018242800000000 ] - [ 0.0038591600000000, -0.0012509200000000, -0.0022165300000000 ] - [ -0.0015727000000000, -0.0002789300000000, 0.0008217600000000 ] - [ 0.0004203600000000, -0.0009599600000000, 0.0005300400000000 ] - [ -0.0012816700000000, -0.0003540800000000, -0.0008931700000000 ] - [ -0.0001032900000000, -0.0003352000000000, 0.0003086200000000 ] - [ -0.0002714100000000, 0.0000137200000000, 0.0003595300000000 ] - [ 0.0001701900000000, -0.0000357100000000, -0.0004506400000000 ] - [ -0.0009266900000000, -0.0002075500000000, 0.0000612800000000 ] - [ -0.0006575500000000, -0.0010672200000000, -0.0000940200000000 ] - [ -0.0003426800000000, -0.0009022000000000, -0.0004214400000000 ] - [ -0.0011754600000000, 0.0006724500000000, -0.0004243500000000 ] - [ -0.0017963000000000, -0.0007752700000000, 0.0016368400000000 ] - [ -0.0007541300000000, -0.0006485600000000, -0.0008589200000000 ] - [ -0.0040878900000000, -0.0005379200000000, 0.0006279200000000 ] - [ 0.0020266400000000, -0.0019538200000000, 0.0010148500000000 ] - [ 0.0024035800000000, 0.0030135200000000, 0.0004357000000000 ] - [ -0.0010682900000000, 0.0006488300000000, -0.0002349700000000 ] - [ -0.0001082800000000, -0.0015236100000000, -0.0003111800000000 ] - [ -0.0006501700000000, -0.0004061400000000, -0.0002013200000000 ] - [ -0.0012036400000000, -0.0024802200000000, 0.0020060400000000 ] - [ 0.0041080800000000, 0.0010697000000000, 0.0029701300000000 ] - [ -0.0007280300000000, 0.0037208900000000, 0.0030322800000000 ] - [ -0.0004002200000000, 0.0001579800000000, -0.0006465400000000 ] - [ -0.0004407500000000, -0.0010611500000000, -0.0008988300000000 ] - [ -0.0010864700000000, 0.0003471700000000, -0.0009911000000000 ] - [ -0.0014730500000000, -0.0003480900000000, 0.0007811900000000 ] - [ -0.0008452900000000, 0.0014181500000000, -0.0008932000000000 ] - [ 0.0000170300000000, 0.0001644300000000, 0.0005191300000000 ] - [ -0.0007735400000000, 0.0008396900000000, 0.0010516300000000 ] - [ -0.0001589700000000, -0.0003244600000000, 0.0004152200000000 ] - [ -0.0007183700000000, 0.0002343900000000, -0.0007639600000000 ] - [ 0.0002499600000000, -0.0002922900000000, -0.0008344100000000 ] - [ -0.0001731500000000, 0.0004043600000000, -0.0004266100000000 ] - [ -0.0005189300000000, -0.0003508800000000, -0.0001776200000000 ] - [ -0.0002980300000000, 0.0000558900000000, -0.0001817900000000 ] - [ 0.0000961800000000, 0.0005287100000000, -0.0000635900000000 ] - [ 0.0001915800000000, 0.0010675000000000, 0.0004860700000000 ] - [ 0.0020843900000000, -0.0041264600000000, 0.0063692400000000 ] - [ -0.0017618800000000, 0.0086584600000000, 0.0076566300000000 ] - [ -0.0304343200000000, -0.0185452500000000, 0.0898607100000000 ] - [ -0.0120867400000000, 0.0068432600000000, -0.0132281300000000 ] - [ -0.0073809700000000, -0.0137310400000000, -0.0121987000000000 ] - [ 0.0092155900000000, 0.0057398600000000, -0.0089469500000000 ] - [ 0.0001294300000000, 0.0013248300000000, 0.0008167300000000 ] - [ 0.0030307800000000, 0.0010379200000000, 0.0027655800000000 ] - [ 0.0010610600000000, 0.0003016300000000, 0.0005276200000000 ] - [ 0.0020810100000000, 0.0000120200000000, -0.0012896700000000 ] - [ -0.0011129800000000, 0.0002612200000000, -0.0004292200000000 ] - [ 0.0021277200000000, 0.0043139700000000, -0.0027934100000000 ] - [ 0.0021021000000000, -0.0043313900000000, -0.0001130800000000 ] - [ -0.0000584600000000, -0.0007415400000000, 0.0004402700000000 ] - [ 0.0007684700000000, 0.0014066300000000, 0.0003065300000000 ] - [ -0.0002151400000000, 0.0020851500000000, 0.0001123400000000 ] - [ 0.0022806100000000, -0.0005305500000000, -0.0005684400000000 ] - [ 0.0010276400000000, -0.0013515600000000, -0.0005173600000000 ] - [ -0.0047033200000000, -0.0000495600000000, -0.0034462000000000 ] - [ 0.0007198000000000, -0.0003361700000000, -0.0002892100000000 ] - [ -0.0000866800000000, -0.0041199800000000, -0.0011030200000000 ] - [ -0.0025421400000000, 0.0023705700000000, -0.0017394800000000 ] - [ 0.0007840700000000, 0.0012974100000000, -0.0039188400000000 ] - [ 0.0000610700000000, -0.0010282800000000, -0.0003996400000000 ] - [ 0.0003470200000000, 0.0006533100000000, -0.0003866500000000 ] - [ 0.0005537600000000, 0.0003336600000000, 0.0000804900000000 ] - [ 0.0001997700000000, 0.0015849400000000, 0.0022249800000000 ] - [ 0.0017128400000000, -0.0002727200000000, 0.0001930100000000 ] - [ -0.0006812600000000, 0.0010007100000000, 0.0002443300000000 ] - [ 0.0003788300000000, 0.0001234200000000, 0.0001993000000000 ] - [ -0.0003419300000000, 0.0006841800000000, 0.0002110000000000 ] - [ 0.0032241600000000, -0.0000577400000000, -0.0002336100000000 ] - [ 0.0002294100000000, -0.0001886600000000, 0.0000088800000000 ] - [ -0.0005301000000000, -0.0005236200000000, -0.0004110600000000 ] - [ 0.0001974100000000, 0.0000656100000000, -0.0003771600000000 ] - [ 0.0008370300000000, 0.0004382400000000, -0.0002813100000000 ] - [ 0.0009351200000000, 0.0014042200000000, 0.0003098600000000 ] - [ -0.0007112000000000, -0.0012789300000000, 0.0018272800000000 ] - [ 0.0004241100000000, -0.0013131200000000, 0.0003962000000000 ] - [ -0.0305495600000000, 0.0009545800000000, 0.0350477600000000 ] - [ 0.0029853700000000, 0.0008093300000000, -0.0007276900000000 ] - [ 0.0013248800000000, -0.0014640700000000, -0.0000754500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002888500000000, 0.0007758700000000, -0.0006216500000000 ] - [ 0.0008703500000000, -0.0001337700000000, -0.0001910300000000 ] - [ -0.0006578600000000, -0.0002191800000000, -0.0000522300000000 ] - [ 0.0002719700000000, 0.0006009700000000, -0.0001254600000000 ] - [ 0.0013589100000000, -0.0025003800000000, -0.0012804800000000 ] - [ 0.0000595100000000, -0.0004802200000000, -0.0001012800000000 ] - [ 0.0010298500000000, 0.0025166000000000, -0.0000700700000000 ] - [ 0.0010315800000000, 0.0003382200000000, 0.0006246100000000 ] - [ -0.0006080500000000, 0.0004124100000000, 0.0007820600000000 ] - [ 0.0003064900000000, 0.0008486200000000, -0.0009044900000000 ] - [ 0.0002478000000000, -0.0011050900000000, -0.0013112900000000 ] - [ -0.0000083800000000, -0.0000493700000000, -0.0011231200000000 ] - [ -0.1464020400000000, -0.0468984600000000, 0.1882133400000000 ] - [ 0.0020185800000000, -0.0054177700000000, 0.0081104900000000 ] - [ -0.0005128100000000, 0.0003542300000000, 0.0024726800000000 ] - [ -0.0012450900000000, -0.0002765700000000, 0.0026716900000000 ] - [ 0.0303877000000000, 0.0078700800000000, -0.0490080300000000 ] - [ -0.0023394700000000, -0.0000534300000000, -0.0059823000000000 ] - [ -0.0016435300000000, 0.0002899000000000, -0.0053569500000000 ] - [ 0.0006531100000000, 0.0001255600000000, -0.0041920000000000 ] - [ -0.0032068100000000, -0.0184951900000000, -0.0169521600000000 ] - [ -0.0011914600000000, 0.0117779600000000, -0.0169707300000000 ] - [ 0.0185424800000000, 0.0037627800000000, -0.0139120000000000 ] - [ 0.0055239400000000, 0.0078437300000000, 0.0080796700000000 ] - [ 0.0004946400000000, -0.0009471300000000, 0.0005800100000000 ] - [ -0.0002138900000000, 0.0015020300000000, 0.0006147300000000 ] - [ 0.0008436900000000, 0.0002961000000000, -0.0000115500000000 ] - [ 0.0129301300000000, 0.0022418800000000, 0.0080984000000000 ] - [ 0.0003881100000000, -0.0017799900000000, 0.0004815300000000 ] - [ 0.0003627300000000, 0.0020279000000000, 0.0007648800000000 ] - [ 0.0003344600000000, -0.0008896900000000, 0.0007862500000000 ] - [ 0.0003638300000000, 0.0008390800000000, 0.0009497300000000 ] - [ 0.0014375200000000, -0.0007000000000000, 0.0009254300000000 ] - [ 0.0125117500000000, 0.0217697900000000, -0.0012660600000000 ] - [ 0.0007840500000000, -0.0008723800000000, 0.0002878700000000 ] - [ -0.0033912200000000, 0.0013786900000000, 0.0006775300000000 ] - [ 0.0009576200000000, -0.0000146100000000, -0.0007228600000000 ] - [ 0.0001495300000000, 0.0005630000000000, -0.0004205700000000 ] - [ 0.0009789700000000, 0.0001397300000000, 0.0014372800000000 ] - [ 0.0000701600000000, 0.0007060000000000, 0.0002384100000000 ] - [ 0.0006069800000000, -0.0001698800000000, 0.0001914900000000 ] - [ 0.0001181700000000, 0.0002579900000000, -0.0001836600000000 ] - [ 0.0009668600000000, -0.0001578900000000, -0.0006900100000000 ] - [ 0.0003168300000000, 0.0012108100000000, -0.0005414600000000 ] - [ 0.0002883000000000, 0.0002100200000000, 0.0004000400000000 ] - [ 0.0005914400000000, -0.0002780200000000, 0.0003973500000000 ] - [ 0.0024119800000000, 0.0010775100000000, -0.0016501400000000 ] - [ 0.0008112200000000, 0.0013206600000000, 0.0009541100000000 ] - [ 0.0045662000000000, -0.0000514500000000, -0.0004868400000000 ] - [ -0.0017537800000000, 0.0026662200000000, -0.0008663800000000 ] - [ -0.0031470500000000, -0.0031228300000000, -0.0002936400000000 ] - [ 0.0005515100000000, -0.0000545500000000, 0.0000209000000000 ] - [ -0.0001489300000000, 0.0007916200000000, 0.0000963600000000 ] - [ 0.0014158300000000, 0.0005447500000000, -0.0000160800000000 ] - [ 0.0015313700000000, 0.0020978400000000, -0.0004551000000000 ] - [ -0.0039457700000000, -0.0005967300000000, -0.0014284900000000 ] - [ 0.0002507400000000, -0.0038028000000000, -0.0014772500000000 ] - [ 0.0000632900000000, 0.0001868000000000, -0.0007717200000000 ] - [ 0.0003043800000000, 0.0005909500000000, -0.0005211700000000 ] - [ 0.0015374800000000, -0.0002171000000000, -0.0004281900000000 ] - [ 0.0008502200000000, 0.0000418800000000, -0.0007625000000000 ] - [ 0.0014298300000000, -0.0018120600000000, 0.0009200900000000 ] - [ -0.0003060100000000, -0.0003869000000000, 0.0001137000000000 ] - [ 0.0007300400000000, -0.0004724900000000, -0.0004199500000000 ] - [ 0.0004995100000000, 0.0001786800000000, 0.0002213400000000 ] - [ 0.0010145800000000, -0.0000177300000000, 0.0002078900000000 ] - [ -0.0002132000000000, -0.0000784600000000, 0.0002782500000000 ] - [ -0.0001643300000000, -0.0002478200000000, -0.0001299500000000 ] - [ 0.0004605600000000, -0.0003212100000000, 0.0000793200000000 ] - [ -0.0002673800000000, 0.0003356200000000, 0.0000748300000000 ] - [ 0.0005121600000000, -0.0002356300000000, -0.0000324700000000 ] - [ -0.0001370300000000, -0.0003744300000000, -0.0004637800000000 ] - [ -0.0019836500000000, 0.0029009000000000, -0.0045500700000000 ] - [ 0.0027791600000000, -0.0079431300000000, -0.0057929500000000 ] - [ 0.0334112600000000, 0.0212995900000000, -0.0909723800000000 ] - [ 0.0118687700000000, -0.0055526600000000, 0.0113009100000000 ] - [ 0.0062867200000000, 0.0128822100000000, 0.0102508300000000 ] - [ -0.0080124500000000, -0.0062142300000000, 0.0070428300000000 ] - [ -0.0000068500000000, -0.0025731500000000, 0.0010478800000000 ] - [ -0.0019935200000000, -0.0003062600000000, -0.0008903200000000 ] - [ -0.0022024900000000, 0.0002175600000000, 0.0013379000000000 ] - [ -0.0021841000000000, 0.0012291800000000, -0.0005976200000000 ] - [ 0.0000945000000000, -0.0009920600000000, -0.0014537300000000 ] - [ -0.0009734800000000, -0.0048288700000000, 0.0009046700000000 ] - [ -0.0020004900000000, 0.0030891000000000, 0.0019935300000000 ] - [ 0.0010822300000000, 0.0014727000000000, 0.0014370400000000 ] - [ -0.0019218300000000, -0.0008762700000000, 0.0015709400000000 ] - [ 0.0000863800000000, -0.0008273000000000, -0.0019723900000000 ] - [ -0.0033045900000000, -0.0002111600000000, -0.0012959800000000 ] - [ 0.0001262300000000, 0.0008314900000000, -0.0013469700000000 ] - [ 0.0047171900000000, 0.0000496800000000, 0.0034367800000000 ] - [ -0.0010131000000000, -0.0006851000000000, 0.0000252200000000 ] - [ 0.0011186600000000, 0.0043835800000000, 0.0008302100000000 ] - [ 0.0018002200000000, -0.0016016400000000, 0.0014707400000000 ] - [ -0.0005037900000000, -0.0002830000000000, 0.0041744200000000 ] - [ -0.0010880500000000, 0.0007679900000000, 0.0006517400000000 ] - [ 0.0003919600000000, -0.0014127900000000, 0.0006388800000000 ] - [ -0.0005529100000000, -0.0003315100000000, -0.0000868700000000 ] - [ -0.0004918800000000, -0.0025955500000000, -0.0024643100000000 ] - [ -0.0006803100000000, 0.0005273500000000, -0.0004392800000000 ] - [ -0.0000570100000000, -0.0002374800000000, -0.0004908000000000 ] - [ -0.0000861700000000, 0.0008991900000000, 0.0000453100000000 ] - [ -0.0006898700000000, -0.0009401000000000, 0.0000353800000000 ] - [ -0.0024756500000000, -0.0007052200000000, 0.0004742600000000 ] - [ -0.0002279900000000, 0.0001878200000000, -0.0000031400000000 ] - [ 0.0002357200000000, -0.0004957300000000, 0.0001639100000000 ] - [ 0.0008320000000000, 0.0001884800000000, 0.0001275000000000 ] - [ -0.0015713800000000, 0.0003264000000000, 0.0000336500000000 ] - [ -0.0006402500000000, -0.0003805000000000, -0.0000579800000000 ] - [ -0.0003141700000000, 0.0010168000000000, -0.0015651600000000 ] - [ 0.0003164300000000, 0.0005466400000000, -0.0001418000000000 ] - [ 0.0286082300000000, -0.0007384500000000, -0.0342217200000000 ] - [ -0.0029840100000000, -0.0008016300000000, 0.0007039100000000 ] - [ -0.0013194300000000, 0.0014558600000000, 0.0000879100000000 ]- atom: 15 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0002346100000000, -0.0000890700000000, 0.0000678900000000 ] - [ 0.0007868400000000, -0.0010071300000000, 0.0001020400000000 ] - [ -0.0007211600000000, -0.0009255500000000, -0.0000989300000000 ] - [ 0.0015872100000000, 0.0012993600000000, 0.0009292600000000 ] - [ 0.0003286100000000, -0.0004876000000000, -0.0000993600000000 ] - [ 0.0005251700000000, 0.0002017400000000, -0.0000775600000000 ] - [ 0.0002445700000000, 0.0000817900000000, 0.0007634700000000 ] - [ 0.0000408100000000, -0.0002360200000000, 0.0006923200000000 ] - [ -0.0007921500000000, -0.0005461300000000, 0.0003992400000000 ] - [ 0.0007666600000000, 0.0011463000000000, -0.0001384600000000 ] - [ 0.0008764600000000, -0.0000179800000000, -0.0008379800000000 ] - [ 0.0003286700000000, 0.0002168500000000, -0.0006784800000000 ] - [ -0.0003523900000000, 0.0007377600000000, 0.0003961900000000 ] - [ -0.0009538800000000, 0.0010283700000000, -0.0009755700000000 ] - [ -0.1053714000000000, 0.0359854900000000, -0.0897333600000000 ] - [ -0.0007669700000000, 0.0001105900000000, 0.0003271500000000 ] - [ 0.0009043200000000, 0.0008585700000000, 0.0008081400000000 ] - [ 0.0001926900000000, 0.0005642200000000, -0.0004933900000000 ] - [ 0.0001431300000000, -0.0000874000000000, -0.0013423900000000 ] - [ -0.0007898000000000, -0.0004489400000000, 0.0013581100000000 ] - [ 0.0000232700000000, 0.0003220500000000, 0.0003371500000000 ] - [ -0.0007436300000000, 0.0010439100000000, -0.0004625300000000 ] - [ -0.0020119200000000, 0.0002797800000000, 0.0024576800000000 ] - [ -0.0093459000000000, 0.0026830900000000, 0.0079850000000000 ] - [ 0.0018110400000000, -0.0007556800000000, 0.0004234600000000 ] - [ 0.0001929000000000, 0.0008203000000000, 0.0001754300000000 ] - [ 0.0008569500000000, 0.0002850700000000, -0.0006354400000000 ] - [ 0.0003606900000000, 0.0004609900000000, 0.0002118500000000 ] - [ -0.0006416400000000, -0.0007107900000000, -0.0002398300000000 ] - [ -0.0120272300000000, 0.0167236300000000, -0.0231590600000000 ] - [ 0.0006773100000000, -0.0004300700000000, 0.0007003800000000 ] - [ 0.0005607300000000, 0.0007712800000000, 0.0006402900000000 ] - [ 0.0006843500000000, -0.0001249900000000, 0.0006275600000000 ] - [ -0.0000703600000000, 0.0010339300000000, -0.0006110100000000 ] - [ -0.0014283900000000, -0.0017536900000000, -0.0013534200000000 ] - [ 0.0127507700000000, -0.0234461000000000, 0.0364935100000000 ] - [ -0.0005942600000000, -0.0003676100000000, 0.0002478700000000 ] - [ -0.0000273200000000, 0.0000356300000000, -0.0001050300000000 ] - [ 0.0000039600000000, -0.0001272700000000, 0.0003223600000000 ] - [ -0.0005680500000000, 0.0003756700000000, 0.0003964200000000 ] - [ 0.0001648600000000, -0.0003766700000000, 0.0002216400000000 ] - [ -0.0000221500000000, -0.0003918300000000, -0.0007352300000000 ] - [ 0.0002484000000000, -0.0005519400000000, -0.0004716400000000 ] - [ -0.0001996800000000, 0.0002960100000000, -0.0002392800000000 ] - [ -0.0004535700000000, -0.0013668400000000, -0.0007881000000000 ] - [ 0.0002271500000000, -0.0006718000000000, 0.0004436900000000 ] - [ 0.0003063000000000, 0.0001774000000000, -0.0000176400000000 ] - [ 0.0000663500000000, 0.0002624800000000, 0.0000326300000000 ] - [ -0.0001887800000000, -0.0004686500000000, 0.0003632000000000 ] - [ 0.0003546900000000, 0.0004821200000000, 0.0002773600000000 ] - [ -0.0002182000000000, 0.0003226200000000, -0.0000433900000000 ] - [ -0.0001213200000000, 0.0000234600000000, -0.0000215600000000 ] - [ -0.0004536200000000, 0.0002343700000000, -0.0000562600000000 ] - [ 0.0006653900000000, 0.0001732300000000, -0.0001475800000000 ] - [ -0.0002318600000000, -0.0009474100000000, 0.0013829300000000 ] - [ 0.0005589900000000, 0.0006023100000000, 0.0006141800000000 ] - [ -0.0005223200000000, 0.0002510900000000, 0.0007817200000000 ] - [ -0.0000169000000000, -0.0005716100000000, -0.0005332000000000 ] - [ -0.0002228900000000, -0.0000731800000000, -0.0006066000000000 ] - [ 0.0005788200000000, -0.0000976400000000, -0.0007008700000000 ] - [ 0.0016774100000000, 0.0002031200000000, -0.0010868100000000 ] - [ 0.0011017100000000, -0.0006854300000000, 0.0005419100000000 ] - [ 0.0000089600000000, -0.0000805000000000, 0.0004706000000000 ] - [ 0.0004819300000000, 0.0001902600000000, 0.0002287400000000 ] - [ 0.0008970700000000, 0.0004755600000000, 0.0010768200000000 ] - [ 0.0005616900000000, 0.0002776600000000, -0.0004249000000000 ] - [ 0.0002546300000000, 0.0000297100000000, -0.0004090000000000 ] - [ 0.0004134600000000, 0.0000627100000000, -0.0002126300000000 ] - [ 0.0006902500000000, 0.0001875700000000, 0.0002018900000000 ] - [ -0.0000447600000000, 0.0003435700000000, -0.0001078600000000 ] - [ 0.0019407400000000, 0.0002755400000000, -0.0009492100000000 ] - [ 0.0004262900000000, 0.0007784800000000, 0.0003421500000000 ] - [ 0.0032151200000000, 0.0002018800000000, 0.0018599600000000 ] - [ 0.1081793700000000, -0.0311024600000000, 0.0725053300000000 ] - [ -0.0017688500000000, -0.0013518100000000, 0.0000313800000000 ] - [ -0.0003757900000000, -0.0001627800000000, -0.0003693500000000 ] - [ -0.0004323900000000, -0.0014676800000000, -0.0008801900000000 ] - [ 0.0025970000000000, 0.0010812600000000, -0.0039414300000000 ] - [ 0.0007721000000000, -0.0015579600000000, 0.0007583500000000 ] - [ -0.0001106500000000, 0.0004252600000000, 0.0009782200000000 ] - [ -0.0005458500000000, 0.0012615100000000, 0.0008526800000000 ] - [ -0.0007983600000000, 0.0025662500000000, -0.0007639000000000 ] - [ 0.0002522000000000, 0.0014456400000000, 0.0000528600000000 ] - [ 0.0006076500000000, -0.0006739100000000, -0.0010577000000000 ] - [ -0.0016365200000000, -0.0005593500000000, 0.0006946700000000 ] - [ 0.0002360400000000, -0.0000544500000000, 0.0005978000000000 ] - [ -0.0039917300000000, -0.0013181100000000, 0.0003077300000000 ] - [ -0.0007121600000000, -0.0002565300000000, -0.0008928700000000 ] - [ -0.0023710900000000, -0.0012511900000000, -0.0006068100000000 ] - [ -0.0019791100000000, -0.0000848300000000, -0.0008211600000000 ] - [ 0.0036024000000000, 0.0031278600000000, -0.0019978500000000 ] - [ 0.0040575100000000, -0.0015694600000000, -0.0002708100000000 ] - [ -0.0020213000000000, 0.0004107200000000, 0.0010728300000000 ] - [ -0.0003165700000000, 0.0000511100000000, -0.0001358200000000 ] - [ -0.0001870400000000, 0.0002955000000000, 0.0001911800000000 ] - [ -0.0003178100000000, 0.0000713000000000, -0.0000211500000000 ] - [ 0.0022282800000000, -0.0008268100000000, -0.0004955700000000 ] - [ 0.0000855500000000, 0.0001884100000000, -0.0000000900000000 ] - [ -0.0002491200000000, -0.0007895400000000, -0.0001462900000000 ] - [ 0.0004324000000000, 0.0005064000000000, 0.0001167900000000 ] - [ -0.0004596500000000, 0.0021702000000000, -0.0012582600000000 ] - [ 0.0000180400000000, 0.0007735500000000, 0.0001927000000000 ] - [ -0.0001375800000000, -0.0014306200000000, 0.0000501100000000 ] - [ -0.0000457800000000, -0.0003452700000000, 0.0001337600000000 ] - [ -0.0004034500000000, -0.0000685700000000, -0.0000454400000000 ] - [ -0.0004823400000000, -0.0003064700000000, -0.0001566800000000 ] - [ 0.0004674600000000, -0.0002689800000000, -0.0001787100000000 ] - [ -0.0007321500000000, 0.0005934900000000, -0.0003582200000000 ] - [ -0.0002575700000000, 0.0004082800000000, 0.0008095700000000 ] - [ -0.0010591000000000, -0.0001501800000000, 0.0000878400000000 ] - [ 0.0002970700000000, -0.0004597100000000, 0.0001511900000000 ] - [ 0.0002932200000000, -0.0051752800000000, -0.0028495500000000 ] - [ 0.0004800900000000, 0.0008594800000000, 0.0000536100000000 ] - [ -0.0030338500000000, -0.0000762800000000, 0.0005006500000000 ]- atom: 15 displacement: [ -0.0100000000000000, -0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0002732500000000, -0.0004708300000000, 0.0000744800000000 ] - [ -0.0005654400000000, 0.0017453300000000, 0.0000431600000000 ] - [ -0.0000211700000000, 0.0007731700000000, 0.0002425600000000 ] - [ -0.0021047300000000, -0.0007502000000000, -0.0010770900000000 ] - [ -0.0005592900000000, -0.0002336300000000, -0.0000471800000000 ] - [ 0.0002166700000000, -0.0000518700000000, -0.0000667300000000 ] - [ 0.0001033600000000, -0.0004325900000000, 0.0007083900000000 ] - [ 0.0000897100000000, 0.0007233900000000, 0.0007789700000000 ] - [ 0.0003103500000000, 0.0004179600000000, 0.0010735900000000 ] - [ -0.0011180000000000, -0.0008078800000000, -0.0013388300000000 ] - [ -0.0010130100000000, -0.0004680000000000, -0.0006341700000000 ] - [ 0.0001486200000000, -0.0000874600000000, -0.0007934600000000 ] - [ -0.0003548500000000, -0.0010540500000000, -0.0003547800000000 ] - [ 0.0015903600000000, -0.0015032400000000, 0.0010341000000000 ] - [ 0.1058616000000000, -0.0359478500000000, 0.0898570200000000 ] - [ 0.0007069200000000, 0.0002538300000000, 0.0002861000000000 ] - [ -0.0005644500000000, -0.0009837200000000, -0.0001996500000000 ] - [ 0.0000857300000000, -0.0003333100000000, -0.0001128100000000 ] - [ -0.0000766600000000, -0.0002718700000000, 0.0007291500000000 ] - [ 0.0004499300000000, 0.0005770800000000, -0.0019899500000000 ] - [ -0.0001119800000000, -0.0010958700000000, -0.0003884300000000 ] - [ 0.0001030900000000, -0.0005806800000000, 0.0003960000000000 ] - [ 0.0027231100000000, 0.0000269400000000, -0.0025181800000000 ] - [ 0.0092672100000000, -0.0020234400000000, -0.0081558500000000 ] - [ -0.0013081500000000, 0.0001769300000000, -0.0002369600000000 ] - [ 0.0000585400000000, -0.0001002700000000, 0.0000145400000000 ] - [ -0.0016130500000000, -0.0004273900000000, 0.0008307900000000 ] - [ -0.0008633200000000, 0.0001180600000000, -0.0003329100000000 ] - [ 0.0003962800000000, -0.0000038600000000, 0.0001164400000000 ] - [ 0.0127932600000000, -0.0166612100000000, 0.0229741600000000 ] - [ -0.0003271000000000, 0.0000840100000000, 0.0006992600000000 ] - [ -0.0004252000000000, -0.0002873500000000, 0.0007604000000000 ] - [ -0.0011461600000000, -0.0000161700000000, 0.0007730000000000 ] - [ -0.0002839500000000, -0.0006706100000000, -0.0009127800000000 ] - [ 0.0013010000000000, 0.0012780400000000, -0.0001644300000000 ] - [ -0.0118461400000000, 0.0230224500000000, -0.0373830100000000 ] - [ -0.0000908400000000, 0.0000569700000000, -0.0000779300000000 ] - [ 0.0006403100000000, -0.0004765000000000, 0.0002779000000000 ] - [ -0.0003027900000000, -0.0000900900000000, 0.0002632900000000 ] - [ 0.0005286500000000, 0.0000022600000000, 0.0001801300000000 ] - [ 0.0001740900000000, 0.0002236400000000, 0.0003637300000000 ] - [ 0.0003089100000000, 0.0006202300000000, 0.0000666100000000 ] - [ -0.0002035700000000, 0.0001883300000000, -0.0001922600000000 ] - [ -0.0001433700000000, -0.0001501500000000, -0.0004270000000000 ] - [ 0.0003792400000000, 0.0006115300000000, 0.0007012600000000 ] - [ -0.0008672700000000, 0.0011287400000000, -0.0005467700000000 ] - [ 0.0003829800000000, 0.0001457400000000, -0.0000674700000000 ] - [ 0.0000123700000000, 0.0004834500000000, 0.0001370100000000 ] - [ 0.0006919300000000, -0.0001120300000000, -0.0002463000000000 ] - [ -0.0001038400000000, 0.0002349400000000, -0.0001537800000000 ] - [ -0.0005292900000000, -0.0004602900000000, 0.0001658900000000 ] - [ -0.0003840800000000, 0.0005551000000000, -0.0001650400000000 ] - [ 0.0002024500000000, -0.0009439200000000, -0.0001366200000000 ] - [ 0.0000827900000000, -0.0000328900000000, -0.0000385400000000 ] - [ 0.0005861600000000, 0.0005822700000000, 0.0001299600000000 ] - [ -0.0004231600000000, -0.0001136000000000, 0.0009085500000000 ] - [ 0.0000631500000000, -0.0003921500000000, 0.0007413900000000 ] - [ -0.0003328700000000, 0.0009169700000000, -0.0008648500000000 ] - [ 0.0000970700000000, -0.0004024300000000, -0.0007936700000000 ] - [ -0.0001223300000000, 0.0002400800000000, -0.0006966600000000 ] - [ -0.0023737000000000, -0.0005269600000000, 0.0011744400000000 ] - [ -0.0004711800000000, 0.0002415500000000, -0.0004504700000000 ] - [ -0.0002967000000000, -0.0001468400000000, 0.0001926300000000 ] - [ -0.0005289900000000, 0.0001777000000000, 0.0004342500000000 ] - [ -0.0005548500000000, -0.0006225300000000, -0.0004170600000000 ] - [ -0.0002619500000000, -0.0000635000000000, -0.0001541600000000 ] - [ -0.0002126100000000, -0.0004009000000000, -0.0001751700000000 ] - [ -0.0007516400000000, 0.0000907300000000, -0.0003700000000000 ] - [ -0.0007714400000000, -0.0009343800000000, -0.0003674600000000 ] - [ -0.0005649000000000, 0.0000965900000000, -0.0000596900000000 ] - [ -0.0012626500000000, 0.0000326500000000, 0.0007886300000000 ] - [ -0.0003533600000000, -0.0000253000000000, -0.0002591700000000 ] - [ -0.0031277300000000, -0.0014575300000000, -0.0000702600000000 ] - [ -0.1079585500000000, 0.0319426300000000, -0.0705563800000000 ] - [ 0.0006403100000000, 0.0018787300000000, 0.0017671800000000 ] - [ 0.0002729700000000, 0.0014043900000000, -0.0014229100000000 ] - [ -0.0006243600000000, 0.0007594700000000, -0.0009278900000000 ] - [ -0.0014772000000000, -0.0016034200000000, 0.0021775700000000 ] - [ -0.0006597500000000, 0.0002825400000000, 0.0010493900000000 ] - [ 0.0011632000000000, 0.0003008800000000, 0.0008217100000000 ] - [ -0.0005995800000000, -0.0007271200000000, 0.0009455900000000 ] - [ 0.0007151900000000, -0.0013348900000000, -0.0010538900000000 ] - [ -0.0012797200000000, -0.0021773900000000, -0.0018678500000000 ] - [ 0.0005479800000000, 0.0001285200000000, -0.0007614500000000 ] - [ 0.0017393600000000, -0.0006927300000000, 0.0011228600000000 ] - [ 0.0008006500000000, 0.0007865000000000, 0.0012215200000000 ] - [ 0.0028500300000000, 0.0018818500000000, 0.0015176500000000 ] - [ 0.0005867600000000, 0.0015200700000000, -0.0009080800000000 ] - [ 0.0013338400000000, 0.0005320300000000, -0.0012007100000000 ] - [ 0.0031344300000000, -0.0004482100000000, -0.0009804400000000 ] - [ -0.0036059200000000, -0.0030540800000000, 0.0019463100000000 ] - [ -0.0046365400000000, 0.0007017300000000, -0.0000045100000000 ] - [ 0.0030573800000000, -0.0001550200000000, -0.0013198800000000 ] - [ -0.0004258600000000, 0.0007229200000000, -0.0001110600000000 ] - [ 0.0004878400000000, 0.0007323100000000, 0.0000566600000000 ] - [ -0.0007242100000000, -0.0003286100000000, 0.0002715100000000 ] - [ -0.0014943000000000, 0.0000713500000000, 0.0007558000000000 ] - [ -0.0000842600000000, -0.0001894300000000, -0.0000060200000000 ] - [ -0.0000490900000000, -0.0002387800000000, -0.0000921900000000 ] - [ 0.0006081800000000, -0.0002530700000000, -0.0003578400000000 ] - [ -0.0002741500000000, -0.0014005200000000, 0.0010215900000000 ] - [ 0.0002817700000000, 0.0002547300000000, 0.0000429800000000 ] - [ -0.0009079100000000, 0.0011641200000000, 0.0001767000000000 ] - [ 0.0007899600000000, -0.0004286100000000, 0.0001017000000000 ] - [ 0.0004042100000000, 0.0000693900000000, 0.0000521100000000 ] - [ 0.0001841200000000, -0.0007219100000000, -0.0000789300000000 ] - [ 0.0005724000000000, 0.0005255900000000, -0.0000569700000000 ] - [ -0.0000071100000000, 0.0001797000000000, 0.0001257300000000 ] - [ 0.0005396400000000, 0.0006212200000000, -0.0005571500000000 ] - [ 0.0000210500000000, -0.0001056800000000, 0.0001513600000000 ] - [ 0.0004438300000000, -0.0003121400000000, 0.0000872600000000 ] - [ -0.0002274900000000, 0.0052889400000000, 0.0029253700000000 ] - [ -0.0004797100000000, -0.0008673300000000, -0.0000671200000000 ] - [ 0.0030493200000000, 0.0000780000000000, -0.0004875600000000 ]- atom: 15 displacement: [ -0.0050000000375821, 0.0086602540161464, 0.0000000000000000 ] forces: - [ 0.0006028100000000, -0.0001670800000000, 0.0001812000000000 ] - [ -0.0008023100000000, 0.0018400900000000, 0.0000596800000000 ] - [ -0.0007195100000000, 0.0005775600000000, 0.0004794400000000 ] - [ 0.0002377500000000, -0.0006194800000000, 0.0001268900000000 ] - [ -0.0002671500000000, -0.0005806800000000, -0.0001131000000000 ] - [ 0.0003926800000000, 0.0004070200000000, -0.0001484900000000 ] - [ 0.0002613600000000, 0.0001867700000000, 0.0007934800000000 ] - [ -0.0003765400000000, 0.0007142200000000, 0.0007216700000000 ] - [ -0.0011603300000000, 0.0012773300000000, 0.0013576900000000 ] - [ -0.0005101000000000, -0.0015483300000000, -0.0011679600000000 ] - [ -0.0006964600000000, -0.0005256500000000, -0.0005898500000000 ] - [ 0.0001491500000000, 0.0002824600000000, -0.0007873300000000 ] - [ 0.0008041500000000, -0.0008593900000000, -0.0006064400000000 ] - [ 0.0013187600000000, -0.0008035200000000, 0.0012149600000000 ] - [ 0.0835268800000000, -0.1274343100000000, 0.1610160200000000 ] - [ 0.0001893600000000, 0.0014036100000000, 0.0009357700000000 ] - [ 0.0006868900000000, -0.0006155800000000, 0.0004971000000000 ] - [ 0.0005013900000000, 0.0008529600000000, -0.0007737200000000 ] - [ 0.0004776500000000, -0.0013095800000000, 0.0000006600000000 ] - [ -0.0007248200000000, -0.0001281500000000, -0.0031650600000000 ] - [ 0.0003134100000000, 0.0000641100000000, 0.0004738400000000 ] - [ 0.0013979700000000, -0.0022652200000000, 0.0016811600000000 ] - [ 0.0011576800000000, -0.0000697200000000, -0.0010940100000000 ] - [ 0.0103480700000000, -0.0047689300000000, 0.0216139700000000 ] - [ -0.0012911100000000, 0.0001273100000000, -0.0002486400000000 ] - [ 0.0003559200000000, 0.0007259700000000, 0.0001963600000000 ] - [ -0.0014900900000000, -0.0007909000000000, 0.0008826300000000 ] - [ 0.0001644000000000, 0.0000618500000000, 0.0000968600000000 ] - [ 0.0000320300000000, 0.0011449200000000, 0.0006453300000000 ] - [ 0.0093975000000000, -0.0041054700000000, -0.0174489800000000 ] - [ -0.0003099000000000, 0.0002865200000000, 0.0006321200000000 ] - [ 0.0007979700000000, 0.0006561300000000, 0.0006987000000000 ] - [ -0.0007286100000000, -0.0002611800000000, 0.0008276800000000 ] - [ 0.0001232000000000, -0.0000118500000000, -0.0007558100000000 ] - [ 0.0005248600000000, 0.0020143000000000, 0.0002625400000000 ] - [ -0.0189830100000000, 0.0081743800000000, -0.0360899800000000 ] - [ -0.0006056300000000, 0.0001804000000000, 0.0002219000000000 ] - [ -0.0001059900000000, 0.0006960200000000, -0.0006861400000000 ] - [ -0.0001981500000000, 0.0001171000000000, 0.0002938900000000 ] - [ 0.0004052800000000, 0.0009121500000000, -0.0005411700000000 ] - [ -0.0000621600000000, 0.0003726200000000, 0.0004405500000000 ] - [ -0.0002121100000000, 0.0008977100000000, 0.0000121000000000 ] - [ -0.0004002400000000, 0.0002682600000000, -0.0002143400000000 ] - [ 0.0000241500000000, 0.0004470200000000, -0.0001043600000000 ] - [ 0.0002409100000000, 0.0014009100000000, 0.0012073000000000 ] - [ -0.0012870300000000, 0.0016670800000000, -0.0009785200000000 ] - [ 0.0006082400000000, 0.0004510200000000, -0.0001629600000000 ] - [ 0.0001906900000000, 0.0010272900000000, 0.0004455700000000 ] - [ -0.0002930900000000, -0.0005947700000000, -0.0006298400000000 ] - [ 0.0002408600000000, -0.0010266300000000, -0.0007634300000000 ] - [ 0.0000443000000000, 0.0004542300000000, -0.0002951700000000 ] - [ -0.0008476400000000, 0.0007960500000000, -0.0002528900000000 ] - [ 0.0000160900000000, 0.0003239100000000, -0.0004306600000000 ] - [ 0.0003960500000000, 0.0002272100000000, -0.0001071000000000 ] - [ 0.0001925800000000, -0.0015183500000000, -0.0001531900000000 ] - [ 0.0002851400000000, -0.0003791300000000, 0.0008460100000000 ] - [ -0.0001664100000000, 0.0002135400000000, 0.0006092800000000 ] - [ -0.0005592000000000, 0.0011251500000000, -0.0008746700000000 ] - [ 0.0004538000000000, 0.0002986900000000, -0.0009412400000000 ] - [ -0.0001283100000000, 0.0003351300000000, -0.0006564100000000 ] - [ -0.0007188600000000, -0.0005095000000000, 0.0003718600000000 ] - [ 0.0000205900000000, -0.0002145500000000, -0.0000621400000000 ] - [ -0.0002373300000000, 0.0000891400000000, 0.0001820800000000 ] - [ -0.0002951600000000, 0.0000384200000000, 0.0004164300000000 ] - [ 0.0002949700000000, -0.0006373900000000, -0.0001024500000000 ] - [ 0.0000921300000000, -0.0004171200000000, 0.0000465300000000 ] - [ 0.0002639000000000, -0.0000046000000000, -0.0003975900000000 ] - [ -0.0006468200000000, 0.0000713300000000, -0.0004907100000000 ] - [ -0.0004489100000000, -0.0010783400000000, -0.0003416400000000 ] - [ -0.0000744100000000, 0.0000887800000000, 0.0001682100000000 ] - [ -0.0007822500000000, 0.0000756700000000, 0.0004840300000000 ] - [ 0.0000080600000000, 0.0005849600000000, 0.0001624800000000 ] - [ -0.0020285600000000, -0.0038202400000000, -0.0014117600000000 ] - [ -0.0788457100000000, 0.1231674600000000, -0.1270544300000000 ] - [ -0.0013909700000000, 0.0008104300000000, 0.0008552300000000 ] - [ -0.0013791500000000, 0.0035448900000000, -0.0009517900000000 ] - [ -0.0007683000000000, -0.0015242900000000, -0.0000576100000000 ] - [ 0.0009355700000000, 0.0017244300000000, 0.0026551800000000 ] - [ -0.0003515600000000, -0.0021576900000000, 0.0023304300000000 ] - [ 0.0008556200000000, -0.0004297200000000, 0.0006472600000000 ] - [ 0.0002910100000000, -0.0010590400000000, 0.0007483700000000 ] - [ 0.0016299800000000, -0.0015536800000000, -0.0007486500000000 ] - [ 0.0009684300000000, -0.0031024300000000, -0.0023243800000000 ] - [ -0.0000485400000000, -0.0009171700000000, -0.0011565600000000 ] - [ 0.0008773800000000, -0.0001273300000000, 0.0009378700000000 ] - [ 0.0005757300000000, -0.0002469200000000, 0.0010230000000000 ] - [ -0.0007425000000000, 0.0028962300000000, 0.0009774400000000 ] - [ -0.0010025800000000, -0.0000201900000000, -0.0010085700000000 ] - [ 0.0007095100000000, 0.0012371600000000, -0.0014139600000000 ] - [ 0.0028400000000000, -0.0007134300000000, -0.0006177300000000 ] - [ 0.0001390400000000, 0.0026650200000000, -0.0010452000000000 ] - [ -0.0030150200000000, 0.0019587000000000, -0.0001728200000000 ] - [ 0.0026775000000000, 0.0007624400000000, -0.0016275900000000 ] - [ -0.0007712000000000, -0.0000559400000000, -0.0001749300000000 ] - [ -0.0001670600000000, 0.0005823400000000, 0.0001252300000000 ] - [ -0.0002510900000000, -0.0008310700000000, 0.0004142400000000 ] - [ -0.0007048500000000, 0.0021272200000000, 0.0011100800000000 ] - [ 0.0000661200000000, -0.0005451400000000, -0.0000155400000000 ] - [ -0.0004113000000000, -0.0007547300000000, -0.0000995200000000 ] - [ 0.0010649100000000, -0.0002394800000000, -0.0004236400000000 ] - [ 0.0007742500000000, -0.0016776500000000, 0.0014228300000000 ] - [ 0.0005672200000000, -0.0000755700000000, 0.0001020400000000 ] - [ -0.0014993800000000, -0.0013817400000000, -0.0003345200000000 ] - [ 0.0005265900000000, -0.0004472700000000, 0.0001339700000000 ] - [ 0.0000955200000000, 0.0000499000000000, 0.0000641200000000 ] - [ 0.0001821600000000, -0.0005755100000000, -0.0001484500000000 ] - [ 0.0002570400000000, -0.0000161700000000, -0.0000611200000000 ] - [ 0.0000579000000000, 0.0004353200000000, 0.0000743000000000 ] - [ -0.0010137300000000, 0.0009867100000000, 0.0010768200000000 ] - [ -0.0003505500000000, 0.0000770200000000, 0.0001631700000000 ] - [ 0.0004359700000000, -0.0007967500000000, 0.0000630200000000 ] - [ -0.0041142800000000, 0.0017671700000000, -0.0027986400000000 ] - [ -0.0001995100000000, -0.0027299400000000, 0.0000644000000000 ] - [ 0.0011184600000000, 0.0002947500000000, -0.0004695700000000 ]- atom: 15 displacement: [ 0.0050000000375821, -0.0086602540161464, 0.0000000000000000 ] forces: - [ -0.0001017400000000, -0.0003911800000000, -0.0000395200000000 ] - [ 0.0010278500000000, -0.0011150900000000, 0.0000834400000000 ] - [ -0.0000182100000000, -0.0007258100000000, -0.0003368000000000 ] - [ -0.0007346200000000, 0.0011725200000000, -0.0002642100000000 ] - [ 0.0000351900000000, -0.0001366300000000, -0.0000332300000000 ] - [ 0.0003421100000000, -0.0002636100000000, 0.0000063200000000 ] - [ 0.0000857400000000, -0.0005422100000000, 0.0006753800000000 ] - [ 0.0005109500000000, -0.0002258700000000, 0.0007468100000000 ] - [ 0.0006772500000000, -0.0014050700000000, 0.0001125100000000 ] - [ 0.0001609300000000, 0.0018964400000000, -0.0003044100000000 ] - [ 0.0005570900000000, 0.0000383500000000, -0.0008805200000000 ] - [ 0.0003358600000000, -0.0001574100000000, -0.0006823200000000 ] - [ -0.0014980800000000, 0.0005516800000000, 0.0006276600000000 ] - [ -0.0006969500000000, 0.0003375900000000, -0.0011752200000000 ] - [ -0.0843793800000000, 0.1274320400000000, -0.1649838700000000 ] - [ -0.0002418700000000, -0.0010332100000000, -0.0003331500000000 ] - [ -0.0003509000000000, 0.0004815000000000, 0.0001030100000000 ] - [ -0.0002181400000000, -0.0006263700000000, 0.0001754800000000 ] - [ -0.0004195300000000, 0.0009470000000000, -0.0005995900000000 ] - [ 0.0003883700000000, 0.0002657400000000, 0.0025550500000000 ] - [ -0.0003987500000000, -0.0008170500000000, -0.0005017100000000 ] - [ -0.0020183400000000, 0.0027152000000000, -0.0017201000000000 ] - [ -0.0004659000000000, 0.0003656900000000, 0.0010530500000000 ] - [ -0.0103212400000000, 0.0053372500000000, -0.0218902800000000 ] - [ 0.0017914200000000, -0.0007046800000000, 0.0004354800000000 ] - [ -0.0001047700000000, -0.0000143600000000, -0.0000075900000000 ] - [ 0.0007435600000000, 0.0006560700000000, -0.0006914500000000 ] - [ -0.0006650100000000, 0.0005162900000000, -0.0002198700000000 ] - [ -0.0002792800000000, -0.0018498500000000, -0.0007671700000000 ] - [ -0.0088572800000000, 0.0043327400000000, 0.0174175300000000 ] - [ 0.0006605500000000, -0.0006384300000000, 0.0007653500000000 ] - [ -0.0006594300000000, -0.0001698800000000, 0.0006993900000000 ] - [ 0.0002596900000000, 0.0001234800000000, 0.0005705500000000 ] - [ -0.0004770100000000, 0.0003752500000000, -0.0007673800000000 ] - [ -0.0006606700000000, -0.0024832800000000, -0.0017762300000000 ] - [ 0.0201090500000000, -0.0082020300000000, 0.0352911800000000 ] - [ -0.0000755700000000, -0.0004833400000000, -0.0000585300000000 ] - [ 0.0007105900000000, -0.0011392600000000, 0.0008528200000000 ] - [ -0.0001074800000000, -0.0003343000000000, 0.0002845900000000 ] - [ -0.0004411300000000, -0.0005298800000000, 0.0011154700000000 ] - [ 0.0004043400000000, -0.0005313500000000, 0.0001415400000000 ] - [ 0.0005040700000000, -0.0006700100000000, -0.0006777300000000 ] - [ 0.0004413600000000, -0.0006381000000000, -0.0004445600000000 ] - [ -0.0003704200000000, -0.0002970300000000, -0.0005587300000000 ] - [ -0.0003207400000000, -0.0021498500000000, -0.0012882800000000 ] - [ 0.0006559800000000, -0.0012109600000000, 0.0008821500000000 ] - [ 0.0000788400000000, -0.0001362300000000, 0.0000823800000000 ] - [ -0.0001084100000000, -0.0002897000000000, -0.0002830200000000 ] - [ 0.0007902700000000, 0.0000178300000000, 0.0007482500000000 ] - [ 0.0000113200000000, 0.0017422800000000, 0.0008917000000000 ] - [ -0.0007894500000000, -0.0005887600000000, 0.0004176300000000 ] - [ 0.0003475700000000, -0.0002210700000000, 0.0000662100000000 ] - [ -0.0002663300000000, -0.0010307400000000, 0.0002386200000000 ] - [ 0.0003438900000000, -0.0000940000000000, -0.0000781800000000 ] - [ 0.0001611700000000, 0.0011508300000000, 0.0016665500000000 ] - [ -0.0001492400000000, 0.0008663200000000, 0.0006775800000000 ] - [ -0.0002959400000000, -0.0003525000000000, 0.0009138200000000 ] - [ 0.0002093500000000, -0.0007775300000000, -0.0005213900000000 ] - [ -0.0005817200000000, -0.0007772600000000, -0.0004563100000000 ] - [ 0.0005914700000000, -0.0001965900000000, -0.0007393800000000 ] - [ 0.0000310500000000, 0.0001921800000000, -0.0002934500000000 ] - [ 0.0006028800000000, -0.0002321000000000, 0.0001476700000000 ] - [ -0.0000575300000000, -0.0003125000000000, 0.0004719000000000 ] - [ 0.0002538300000000, 0.0003334000000000, 0.0002396600000000 ] - [ 0.0000501300000000, 0.0004816400000000, 0.0007573100000000 ] - [ 0.0002134300000000, 0.0006275500000000, -0.0006156400000000 ] - [ -0.0002295200000000, -0.0003715800000000, -0.0001781900000000 ] - [ 0.0003077300000000, 0.0000891700000000, -0.0000850800000000 ] - [ 0.0003644900000000, 0.0003379900000000, 0.0001822600000000 ] - [ -0.0005295400000000, 0.0003525700000000, -0.0003309100000000 ] - [ 0.0014596600000000, 0.0002254900000000, -0.0006406000000000 ] - [ 0.0000714900000000, 0.0001653200000000, -0.0000833600000000 ] - [ 0.0021065500000000, 0.0025592800000000, 0.0032110100000000 ] - [ 0.0802425500000000, -0.1226204800000000, 0.1329703100000000 ] - [ 0.0002739200000000, -0.0002845200000000, 0.0009637500000000 ] - [ 0.0012789200000000, -0.0023117200000000, -0.0008645300000000 ] - [ -0.0002811100000000, 0.0008201500000000, -0.0017680300000000 ] - [ 0.0001734900000000, -0.0022540700000000, -0.0044452200000000 ] - [ 0.0004552900000000, 0.0008987500000000, -0.0005123500000000 ] - [ 0.0001864500000000, 0.0011407000000000, 0.0011629600000000 ] - [ -0.0014189800000000, 0.0015930000000000, 0.0010585800000000 ] - [ -0.0017054200000000, 0.0027765600000000, -0.0010778000000000 ] - [ -0.0019891200000000, 0.0023853700000000, 0.0004989200000000 ] - [ 0.0011870500000000, 0.0003711400000000, -0.0006722400000000 ] - [ -0.0007877100000000, -0.0011099800000000, 0.0008891100000000 ] - [ 0.0004509000000000, 0.0009613400000000, 0.0008055200000000 ] - [ -0.0003997500000000, -0.0023327300000000, 0.0008506200000000 ] - [ 0.0008880700000000, 0.0012676300000000, -0.0008018100000000 ] - [ -0.0017413500000000, -0.0019424600000000, -0.0004012800000000 ] - [ -0.0017089800000000, 0.0001785200000000, -0.0011924100000000 ] - [ -0.0000960500000000, -0.0026365800000000, 0.0010061900000000 ] - [ 0.0024610000000000, -0.0028833700000000, -0.0001070300000000 ] - [ -0.0016459200000000, -0.0005099100000000, 0.0013749400000000 ] - [ 0.0000310500000000, 0.0008205000000000, -0.0000818600000000 ] - [ 0.0004614900000000, 0.0004380500000000, 0.0001318300000000 ] - [ -0.0007816700000000, 0.0005727600000000, -0.0001532600000000 ] - [ 0.0014308000000000, -0.0029050200000000, -0.0009060100000000 ] - [ -0.0000652800000000, 0.0005438800000000, 0.0000091700000000 ] - [ 0.0001183100000000, -0.0002664100000000, -0.0001490000000000 ] - [ -0.0000320400000000, 0.0004938700000000, 0.0001719400000000 ] - [ -0.0015049800000000, 0.0024445500000000, -0.0016725300000000 ] - [ -0.0002729200000000, 0.0010954200000000, 0.0001435400000000 ] - [ 0.0004642200000000, 0.0011142200000000, 0.0005744500000000 ] - [ 0.0002138400000000, -0.0003180700000000, 0.0001117500000000 ] - [ -0.0000949500000000, -0.0000497100000000, -0.0000578600000000 ] - [ -0.0004750800000000, -0.0004462000000000, -0.0000971600000000 ] - [ 0.0007732300000000, 0.0002727900000000, -0.0001848600000000 ] - [ -0.0007944600000000, 0.0003295400000000, -0.0003172400000000 ] - [ 0.0012947700000000, 0.0000354100000000, -0.0008184700000000 ] - [ -0.0006792300000000, -0.0003345000000000, 0.0000856700000000 ] - [ 0.0003010200000000, 0.0000325300000000, 0.0001849500000000 ] - [ 0.0041940400000000, -0.0016319300000000, 0.0028817300000000 ] - [ 0.0002003000000000, 0.0027255400000000, -0.0000800000000000 ] - [ -0.0011126700000000, -0.0002946100000000, 0.0004856800000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002935300000000, -0.0002320200000000, 0.0000103400000000 ] - [ 0.0006421300000000, -0.0005949200000000, 0.0000446300000000 ] - [ -0.0007360500000000, 0.0001836900000000, -0.0001817500000000 ] - [ 0.0025665900000000, 0.0015006200000000, 0.0003766800000000 ] - [ 0.0000032100000000, -0.0004424900000000, -0.0001038800000000 ] - [ 0.0003651800000000, 0.0000934300000000, -0.0000621800000000 ] - [ 0.0002356300000000, -0.0001697000000000, 0.0006414400000000 ] - [ 0.0000949800000000, -0.0000591000000000, 0.0006553500000000 ] - [ -0.0013019500000000, 0.0011389200000000, -0.0001392800000000 ] - [ 0.0009617100000000, 0.0010886800000000, -0.0002161800000000 ] - [ 0.0001261500000000, -0.0001985500000000, -0.0007560300000000 ] - [ 0.0001905200000000, 0.0001899800000000, -0.0006832100000000 ] - [ 0.0028334000000000, 0.0009165000000000, -0.0021818500000000 ] - [ -0.0015217600000000, 0.0039161900000000, -0.0023677500000000 ] - [ -0.0934238600000000, 0.1412307700000000, -0.4138162400000000 ] - [ 0.0001808100000000, -0.0005268600000000, -0.0016695100000000 ] - [ -0.0005062600000000, -0.0004328800000000, -0.0016731700000000 ] - [ -0.0000492200000000, -0.0005610000000000, 0.0019489000000000 ] - [ -0.0028441300000000, -0.0004523800000000, 0.0046594800000000 ] - [ 0.0005819700000000, -0.0006935400000000, 0.0046615800000000 ] - [ 0.0016274400000000, 0.0039469300000000, 0.0039299400000000 ] - [ 0.0028491100000000, -0.0029805100000000, 0.0050640200000000 ] - [ -0.0040924000000000, 0.0005172400000000, 0.0057080400000000 ] - [ 0.0192656100000000, 0.0212205500000000, 0.0491645300000000 ] - [ 0.0010449000000000, -0.0004509000000000, 0.0001441900000000 ] - [ -0.0000824000000000, 0.0003756300000000, 0.0000263500000000 ] - [ 0.0000344500000000, 0.0002222700000000, -0.0004826400000000 ] - [ 0.0003764800000000, 0.0003080000000000, -0.0007430100000000 ] - [ -0.0006495700000000, -0.0003161800000000, -0.0008464700000000 ] - [ 0.0013660400000000, -0.0180899100000000, 0.0191823900000000 ] - [ 0.0003819900000000, -0.0002279500000000, 0.0006938200000000 ] - [ -0.0005968600000000, -0.0001049800000000, 0.0006162200000000 ] - [ 0.0000197100000000, -0.0000509700000000, 0.0006041100000000 ] - [ 0.0001099000000000, 0.0005665200000000, -0.0015128600000000 ] - [ -0.0011764500000000, -0.0009708600000000, -0.0020564000000000 ] - [ 0.0081655600000000, -0.0070279200000000, 0.0023814100000000 ] - [ -0.0004896300000000, -0.0002724400000000, 0.0002864600000000 ] - [ 0.0006621500000000, -0.0005916700000000, 0.0008237800000000 ] - [ -0.0000142900000000, -0.0001777100000000, 0.0003999500000000 ] - [ -0.0004292900000000, -0.0004337900000000, 0.0014878900000000 ] - [ 0.0001709300000000, -0.0001997500000000, 0.0003024900000000 ] - [ -0.0002519200000000, 0.0002635400000000, -0.0012164200000000 ] - [ 0.0002338100000000, -0.0004195900000000, -0.0005409800000000 ] - [ -0.0001326600000000, -0.0000619400000000, -0.0005419100000000 ] - [ -0.0000812800000000, 0.0000427500000000, 0.0001855500000000 ] - [ 0.0001259800000000, -0.0003677500000000, 0.0003321900000000 ] - [ 0.0005329600000000, 0.0002124200000000, -0.0001756100000000 ] - [ 0.0001409800000000, 0.0003891900000000, 0.0001812600000000 ] - [ 0.0003113500000000, -0.0005882300000000, 0.0016389300000000 ] - [ 0.0001484300000000, 0.0005509300000000, 0.0020796800000000 ] - [ -0.0001461200000000, 0.0005851200000000, 0.0007177600000000 ] - [ -0.0002132700000000, 0.0001395200000000, -0.0000042000000000 ] - [ 0.0000081500000000, -0.0000056400000000, 0.0014348100000000 ] - [ 0.0005250900000000, 0.0000979400000000, -0.0000680000000000 ] - [ 0.0002724200000000, -0.0013671200000000, 0.0036398100000000 ] - [ 0.0000813700000000, -0.0003263800000000, 0.0024394900000000 ] - [ -0.0005992600000000, 0.0004050100000000, 0.0014298300000000 ] - [ -0.0000579600000000, -0.0002339000000000, -0.0005319700000000 ] - [ -0.0002013600000000, -0.0001714800000000, -0.0003577300000000 ] - [ 0.0004261300000000, -0.0000255100000000, -0.0006479900000000 ] - [ 0.0018035200000000, 0.0002592200000000, -0.0011249100000000 ] - [ 0.0005521100000000, -0.0002695500000000, 0.0000804600000000 ] - [ -0.0001209800000000, -0.0000728800000000, 0.0004396100000000 ] - [ 0.0001444400000000, 0.0001752700000000, 0.0003437000000000 ] - [ 0.0008796100000000, 0.0004567000000000, 0.0015340900000000 ] - [ 0.0000193000000000, 0.0003959400000000, -0.0005180200000000 ] - [ -0.0002010600000000, -0.0001549100000000, -0.0002293400000000 ] - [ 0.0000695600000000, 0.0000854600000000, -0.0002292900000000 ] - [ 0.0000489800000000, -0.0002654100000000, -0.0002312200000000 ] - [ -0.0007082200000000, 0.0006893100000000, -0.0006439500000000 ] - [ 0.0011361500000000, 0.0002515600000000, -0.0005692900000000 ] - [ 0.0002106800000000, 0.0006025600000000, 0.0001271200000000 ] - [ 0.0030052400000000, -0.0014969500000000, 0.0056635400000000 ] - [ 0.0755861700000000, -0.1255224900000000, 0.3458941100000000 ] - [ -0.0026431700000000, -0.0003946200000000, 0.0052362500000000 ] - [ -0.0007929800000000, 0.0030110200000000, -0.0095986200000000 ] - [ -0.0004096300000000, -0.0029782400000000, -0.0048377200000000 ] - [ 0.0031782200000000, 0.0016035900000000, -0.0101353000000000 ] - [ 0.0004748200000000, -0.0004608400000000, -0.0012522600000000 ] - [ 0.0001516300000000, 0.0004127000000000, 0.0007669700000000 ] - [ -0.0005036100000000, 0.0008030900000000, 0.0007579900000000 ] - [ -0.0006921700000000, 0.0019441900000000, -0.0006460700000000 ] - [ 0.0010961700000000, -0.0013966800000000, 0.0000590000000000 ] - [ 0.0003869700000000, -0.0003178900000000, -0.0004941600000000 ] - [ -0.0003894700000000, -0.0005229200000000, 0.0008501900000000 ] - [ 0.0005352600000000, 0.0001180000000000, 0.0006928700000000 ] - [ -0.0048348200000000, -0.0013412200000000, -0.0001719500000000 ] - [ 0.0010330500000000, 0.0006337000000000, -0.0005934900000000 ] - [ -0.0009147400000000, -0.0008582100000000, -0.0003948200000000 ] - [ -0.0006100300000000, -0.0002872400000000, -0.0008834800000000 ] - [ 0.0000504700000000, -0.0000340400000000, 0.0011014600000000 ] - [ -0.0025108700000000, 0.0006434400000000, 0.0011451300000000 ] - [ 0.0008681700000000, -0.0002842200000000, 0.0012910900000000 ] - [ -0.0002408600000000, 0.0004252000000000, 0.0000112800000000 ] - [ 0.0002008900000000, 0.0006226200000000, 0.0000296100000000 ] - [ -0.0004574700000000, 0.0003352000000000, -0.0001172300000000 ] - [ 0.0002612600000000, -0.0020874300000000, -0.0015007200000000 ] - [ -0.0000948800000000, 0.0001922400000000, 0.0000991700000000 ] - [ -0.0002927000000000, -0.0005873500000000, -0.0001048900000000 ] - [ 0.0006013900000000, 0.0002251100000000, -0.0000249600000000 ] - [ -0.0015201900000000, 0.0018768700000000, -0.0010399900000000 ] - [ 0.0001694400000000, 0.0005872200000000, 0.0002419100000000 ] - [ -0.0001404500000000, 0.0006314300000000, 0.0018816000000000 ] - [ 0.0001419300000000, -0.0003505200000000, 0.0001940300000000 ] - [ -0.0001175600000000, -0.0000750800000000, -0.0001473900000000 ] - [ -0.0001395700000000, -0.0005231900000000, -0.0002739000000000 ] - [ 0.0004832000000000, -0.0001832100000000, -0.0003145400000000 ] - [ -0.0006621700000000, 0.0005034600000000, -0.0004184300000000 ] - [ 0.0018532900000000, 0.0005319200000000, -0.0018391300000000 ] - [ -0.0007645200000000, -0.0000964200000000, 0.0000151500000000 ] - [ 0.0004527500000000, -0.0005342400000000, 0.0001082100000000 ] - [ -0.0120111100000000, -0.0171946700000000, -0.0150774100000000 ] - [ -0.0004535400000000, 0.0003327900000000, -0.0007788500000000 ] - [ -0.0015267300000000, -0.0003351800000000, 0.0013107300000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002310800000000, -0.0003488900000000, 0.0001544700000000 ] - [ -0.0003966700000000, 0.0013288200000000, 0.0001229700000000 ] - [ -0.0000274800000000, -0.0003347100000000, 0.0003482700000000 ] - [ -0.0030806400000000, -0.0009205900000000, -0.0005311700000000 ] - [ -0.0002406800000000, -0.0003039300000000, -0.0000649200000000 ] - [ 0.0003953000000000, 0.0000576000000000, -0.0001007500000000 ] - [ 0.0001061400000000, -0.0001808800000000, 0.0008465600000000 ] - [ 0.0000397400000000, 0.0005344800000000, 0.0008329200000000 ] - [ 0.0008213300000000, -0.0012573700000000, 0.0016312400000000 ] - [ -0.0013008100000000, -0.0007254700000000, -0.0012666000000000 ] - [ -0.0002656100000000, -0.0002815900000000, -0.0007317400000000 ] - [ 0.0002844900000000, -0.0000647100000000, -0.0008036400000000 ] - [ -0.0034684700000000, -0.0012034800000000, 0.0021441800000000 ] - [ 0.0020875400000000, -0.0043243700000000, 0.0023402100000000 ] - [ 0.0863241500000000, -0.1317297400000000, 0.3932697200000000 ] - [ -0.0002414700000000, 0.0008742000000000, 0.0022340400000000 ] - [ 0.0008279700000000, 0.0002947600000000, 0.0022322400000000 ] - [ 0.0003262100000000, 0.0007832800000000, -0.0025009400000000 ] - [ 0.0029034900000000, 0.0000970600000000, -0.0052196300000000 ] - [ -0.0009143900000000, 0.0008303600000000, -0.0052177400000000 ] - [ -0.0016980800000000, -0.0046185200000000, -0.0038808100000000 ] - [ -0.0034222900000000, 0.0034002000000000, -0.0050522600000000 ] - [ 0.0047348200000000, -0.0002256600000000, -0.0056750300000000 ] - [ -0.0188225900000000, -0.0201131300000000, -0.0479712600000000 ] - [ -0.0005307200000000, -0.0001460000000000, 0.0000621800000000 ] - [ 0.0003397300000000, 0.0003686100000000, 0.0001843700000000 ] - [ -0.0007928700000000, -0.0003552200000000, 0.0006828100000000 ] - [ -0.0008872000000000, 0.0002901800000000, 0.0005906500000000 ] - [ 0.0003793000000000, -0.0004278600000000, 0.0006897800000000 ] - [ -0.0006710300000000, 0.0177247100000000, -0.0190023700000000 ] - [ -0.0000408300000000, -0.0001171600000000, 0.0007205900000000 ] - [ 0.0007295500000000, 0.0005808700000000, 0.0007992500000000 ] - [ -0.0004733800000000, -0.0000811200000000, 0.0008100600000000 ] - [ -0.0004526200000000, -0.0002077100000000, -0.0000348600000000 ] - [ 0.0010217300000000, 0.0004700500000000, 0.0005038100000000 ] - [ -0.0076760800000000, 0.0071094400000000, -0.0040922500000000 ] - [ -0.0001658600000000, -0.0000191000000000, -0.0001633700000000 ] - [ -0.0000704400000000, 0.0001521000000000, -0.0006870300000000 ] - [ -0.0002808300000000, -0.0000253000000000, 0.0001425300000000 ] - [ 0.0004066500000000, 0.0007957100000000, -0.0009480500000000 ] - [ 0.0001549500000000, 0.0000404100000000, 0.0002399200000000 ] - [ 0.0005384300000000, -0.0000500600000000, 0.0005933300000000 ] - [ -0.0001977500000000, 0.0000603000000000, -0.0000824200000000 ] - [ -0.0001957100000000, 0.0002119100000000, -0.0000864000000000 ] - [ 0.0000055100000000, -0.0007637700000000, -0.0002248800000000 ] - [ -0.0007246600000000, 0.0007953200000000, -0.0003794400000000 ] - [ 0.0001348300000000, 0.0000916000000000, 0.0001326100000000 ] - [ -0.0000580600000000, 0.0003201700000000, -0.0000587600000000 ] - [ 0.0001903800000000, -0.0000080800000000, -0.0014926200000000 ] - [ 0.0001182400000000, 0.0001771100000000, -0.0019355800000000 ] - [ -0.0006197600000000, -0.0007118200000000, -0.0005712700000000 ] - [ -0.0003077000000000, 0.0004597700000000, -0.0002060500000000 ] - [ -0.0002666800000000, -0.0007420900000000, -0.0016498400000000 ] - [ 0.0002487700000000, 0.0000431500000000, -0.0001413300000000 ] - [ 0.0000676900000000, 0.0010026200000000, -0.0020951400000000 ] - [ 0.0000663600000000, 0.0008020100000000, -0.0008970200000000 ] - [ 0.0001388900000000, -0.0005323400000000, 0.0001133800000000 ] - [ -0.0002852200000000, 0.0005814800000000, -0.0008854400000000 ] - [ 0.0000751200000000, -0.0003003800000000, -0.0010594700000000 ] - [ 0.0000337100000000, 0.0001588600000000, -0.0007677300000000 ] - [ -0.0024625000000000, -0.0005622800000000, 0.0011641900000000 ] - [ 0.0000553400000000, -0.0001633900000000, -0.0000280100000000 ] - [ -0.0001674100000000, -0.0001371000000000, 0.0001819400000000 ] - [ -0.0001771900000000, 0.0001839800000000, 0.0002798500000000 ] - [ -0.0005479200000000, -0.0006049500000000, -0.0009051900000000 ] - [ 0.0002795400000000, -0.0001915200000000, -0.0000233300000000 ] - [ 0.0002273600000000, -0.0002074200000000, -0.0003146500000000 ] - [ -0.0003961100000000, 0.0000740000000000, -0.0003161100000000 ] - [ -0.0001255500000000, -0.0004403600000000, 0.0001096600000000 ] - [ 0.0001206000000000, -0.0002562900000000, 0.0005110600000000 ] - [ -0.0004836300000000, 0.0000397400000000, 0.0004478200000000 ] - [ -0.0001327800000000, 0.0001277300000000, -0.0000806300000000 ] - [ -0.0028463500000000, 0.0002726700000000, -0.0037780800000000 ] - [ -0.0680936600000000, 0.1167383700000000, -0.3239925900000000 ] - [ 0.0015088000000000, 0.0009143800000000, -0.0033465900000000 ] - [ 0.0006650000000000, -0.0017527900000000, 0.0077317900000000 ] - [ -0.0006275500000000, 0.0022356000000000, 0.0029563000000000 ] - [ -0.0020282800000000, -0.0021218400000000, 0.0082571500000000 ] - [ -0.0003738800000000, -0.0007755500000000, 0.0030940400000000 ] - [ 0.0008777900000000, 0.0003019200000000, 0.0010730000000000 ] - [ -0.0006240400000000, -0.0002768700000000, 0.0010822100000000 ] - [ 0.0005985500000000, -0.0006996600000000, -0.0012112600000000 ] - [ -0.0021110500000000, 0.0006731100000000, -0.0019221700000000 ] - [ 0.0007463700000000, -0.0002220900000000, -0.0013618400000000 ] - [ 0.0004797700000000, -0.0007071000000000, 0.0010053200000000 ] - [ 0.0004890300000000, 0.0005952100000000, 0.0011626200000000 ] - [ 0.0036900800000000, 0.0018727700000000, 0.0020222200000000 ] - [ -0.0011407400000000, 0.0006057600000000, -0.0012434400000000 ] - [ -0.0001293200000000, 0.0001314500000000, -0.0014406400000000 ] - [ 0.0017467500000000, -0.0002420100000000, -0.0009528600000000 ] - [ 0.0000207700000000, 0.0001502000000000, -0.0011583300000000 ] - [ 0.0021977500000000, -0.0016522700000000, -0.0014249300000000 ] - [ 0.0001783200000000, 0.0005371300000000, -0.0015557100000000 ] - [ -0.0004960700000000, 0.0003398000000000, -0.0002677300000000 ] - [ 0.0000918900000000, 0.0003992200000000, 0.0002239600000000 ] - [ -0.0005732300000000, -0.0005908000000000, 0.0003712600000000 ] - [ 0.0004867900000000, 0.0012100300000000, 0.0016037900000000 ] - [ 0.0000931800000000, -0.0001919700000000, -0.0001045000000000 ] - [ -0.0000038800000000, -0.0004353100000000, -0.0001413600000000 ] - [ 0.0004309600000000, 0.0000314500000000, -0.0002193100000000 ] - [ 0.0007849100000000, -0.0011180300000000, 0.0008003700000000 ] - [ 0.0001268400000000, 0.0004346900000000, 0.0000021200000000 ] - [ -0.0008947000000000, -0.0008946600000000, -0.0016305900000000 ] - [ 0.0005939800000000, -0.0004152400000000, 0.0000504200000000 ] - [ 0.0001179000000000, 0.0000738900000000, 0.0001526700000000 ] - [ -0.0001559400000000, -0.0004979200000000, 0.0000287000000000 ] - [ 0.0005495300000000, 0.0004357100000000, 0.0000676400000000 ] - [ -0.0000757100000000, 0.0002639900000000, 0.0001721800000000 ] - [ -0.0015536000000000, 0.0004870000000000, 0.0020882800000000 ] - [ -0.0002701000000000, -0.0001576800000000, 0.0002332400000000 ] - [ 0.0002867800000000, -0.0002341600000000, 0.0001395600000000 ] - [ 0.0119239900000000, 0.0171006400000000, 0.0150032700000000 ] - [ 0.0004421800000000, -0.0003214800000000, 0.0007530200000000 ] - [ 0.0015248900000000, 0.0003242500000000, -0.0012940600000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ -0.0021755300000000, -0.0005752100000000, -0.0000694500000000 ] - [ -0.0024857900000000, 0.0004427200000000, -0.0018210400000000 ] - [ -0.0000457400000000, 0.0015319000000000, -0.0003337400000000 ] - [ 0.0005192000000000, -0.0003691500000000, 0.0000073900000000 ] - [ -0.0012030600000000, 0.0001041900000000, 0.0000184400000000 ] - [ 0.0020967500000000, -0.0003280400000000, -0.0009078100000000 ] - [ -0.0012279300000000, -0.0011015200000000, 0.0009212200000000 ] - [ -0.0054288300000000, 0.0002490100000000, -0.0028712300000000 ] - [ -0.0012475900000000, 0.0012331000000000, 0.0006380500000000 ] - [ -0.0003000400000000, -0.0021007600000000, -0.0015808700000000 ] - [ -0.0013426600000000, -0.0002643100000000, -0.0007585400000000 ] - [ 0.0021853200000000, -0.0015128500000000, -0.0005872500000000 ] - [ -0.0087094600000000, 0.0024112500000000, 0.0019618000000000 ] - [ 0.1142238400000000, -0.0123737200000000, 0.0354981100000000 ] - [ 0.0030300500000000, -0.0006716400000000, 0.0031948700000000 ] - [ 0.1463121000000000, 0.0097358400000000, -0.1425869600000000 ] - [ -0.0017795200000000, 0.0011328400000000, 0.0018806500000000 ] - [ -0.0001846600000000, -0.0016074900000000, -0.0009866500000000 ] - [ -0.0008682100000000, 0.0015007700000000, -0.0025663900000000 ] - [ 0.0039239700000000, -0.0000851400000000, -0.0031896900000000 ] - [ -0.0039553500000000, -0.0049355700000000, -0.0080298300000000 ] - [ -0.0068762200000000, 0.0103254100000000, -0.0094014500000000 ] - [ 0.0173652000000000, 0.0029266300000000, -0.0119657200000000 ] - [ 0.0073770300000000, 0.0134897200000000, 0.0082704000000000 ] - [ -0.0009032600000000, 0.0010469100000000, -0.0001563800000000 ] - [ 0.0004843700000000, -0.0019243500000000, -0.0005699800000000 ] - [ -0.0042918300000000, -0.0039588100000000, 0.0015527400000000 ] - [ -0.0050408800000000, 0.0014198200000000, -0.0006164400000000 ] - [ 0.0918663000000000, -0.0518177400000000, -0.0281871100000000 ] - [ 0.0031319300000000, 0.0027157700000000, 0.0006686300000000 ] - [ -0.0000040500000000, 0.0024212300000000, 0.0009832500000000 ] - [ 0.0001946300000000, -0.0005510900000000, 0.0005816700000000 ] - [ -0.0025328700000000, -0.0006976800000000, 0.0011190500000000 ] - [ -0.0041073400000000, 0.0006116900000000, -0.0002212600000000 ] - [ 0.2879110400000000, 0.1648570500000000, -0.0116413300000000 ] - [ 0.0006404700000000, 0.0019569100000000, 0.0008665400000000 ] - [ -0.0024775000000000, 0.0004026800000000, 0.0020965400000000 ] - [ -0.0014905700000000, 0.0018390900000000, -0.0016000700000000 ] - [ -0.0018307100000000, -0.0001057900000000, -0.0001741900000000 ] - [ -0.0005601300000000, 0.0007524100000000, 0.0000447600000000 ] - [ -0.0007550200000000, 0.0029460700000000, 0.0037637600000000 ] - [ -0.0006084300000000, 0.0015803500000000, -0.0009453500000000 ] - [ -0.0030961900000000, 0.0002549900000000, -0.0019867500000000 ] - [ -0.0013563200000000, -0.0002306500000000, -0.0001747000000000 ] - [ -0.0001202600000000, 0.0016376100000000, 0.0008303700000000 ] - [ -0.0053512600000000, 0.0044797300000000, -0.0047369700000000 ] - [ -0.0033839500000000, -0.0000221700000000, 0.0021222200000000 ] - [ -0.0013397000000000, -0.0000097500000000, -0.0006221600000000 ] - [ 0.0067569200000000, -0.0024845400000000, 0.0027488200000000 ] - [ -0.0020083800000000, 0.0041689300000000, 0.0001716200000000 ] - [ -0.0018081700000000, -0.0031421500000000, -0.0000629600000000 ] - [ -0.0004739200000000, 0.0013470100000000, 0.0014773400000000 ] - [ -0.0005186200000000, 0.0005987300000000, -0.0000435700000000 ] - [ -0.0022167500000000, -0.0010407300000000, 0.0003917400000000 ] - [ 0.0036510400000000, 0.0012584300000000, -0.0003583400000000 ] - [ -0.0023278500000000, 0.0007410200000000, 0.0000319500000000 ] - [ 0.0023924200000000, -0.0031821900000000, 0.0002880200000000 ] - [ -0.0004393200000000, 0.0028125300000000, 0.0002427100000000 ] - [ -0.0011154200000000, -0.0004558200000000, -0.0009327300000000 ] - [ -0.0031790400000000, 0.0004256600000000, -0.0000497100000000 ] - [ -0.0004891800000000, -0.0006789500000000, 0.0000823500000000 ] - [ -0.0007791800000000, 0.0004876700000000, -0.0008345800000000 ] - [ 0.0005711300000000, -0.0001548100000000, 0.0007302700000000 ] - [ -0.0008568600000000, 0.0002385200000000, 0.0005349900000000 ] - [ 0.0003121900000000, -0.0010010600000000, -0.0001938100000000 ] - [ -0.0004998300000000, -0.0013684900000000, 0.0008243100000000 ] - [ 0.0007731900000000, -0.0007989000000000, -0.0004990300000000 ] - [ -0.0005261500000000, 0.0011600300000000, 0.0003410600000000 ] - [ -0.0016485700000000, -0.0033746700000000, -0.0015876300000000 ] - [ 0.0007053400000000, -0.0011129400000000, 0.0006650200000000 ] - [ 0.0001729900000000, 0.0005365600000000, -0.0002016700000000 ] - [ 0.0001327900000000, -0.0004942000000000, -0.0006608800000000 ] - [ -0.6658675300000000, -0.0829848100000000, 0.1267426600000000 ] - [ -0.0043483100000000, -0.0069948300000000, -0.0088376800000000 ] - [ 0.0107905700000000, -0.0017927700000000, -0.0029545400000000 ] - [ 0.0081807700000000, -0.0046612000000000, 0.0038005200000000 ] - [ -0.0009488600000000, 0.0100940000000000, 0.0043242900000000 ] - [ -0.0170835900000000, -0.0007988500000000, 0.0043955900000000 ] - [ 0.0026805500000000, -0.0021059700000000, 0.0020275500000000 ] - [ 0.0059382500000000, 0.0010075700000000, 0.0013260300000000 ] - [ 0.0006523100000000, -0.0039398900000000, -0.0046990100000000 ] - [ 0.0117005100000000, 0.0000608300000000, 0.0053671900000000 ] - [ 0.0002755500000000, -0.0043222200000000, -0.0004106700000000 ] - [ 0.0054449300000000, 0.0013480100000000, -0.0020929500000000 ] - [ 0.0026733200000000, -0.0013144100000000, 0.0011375800000000 ] - [ -0.0029078400000000, 0.0019051700000000, 0.0013243000000000 ] - [ -0.0014069300000000, 0.0032428400000000, 0.0011537700000000 ] - [ -0.0018752200000000, 0.0038397100000000, -0.0006359400000000 ] - [ 0.0047370600000000, 0.0054936600000000, -0.0025330600000000 ] - [ 0.0019518700000000, -0.0038822600000000, -0.0011121400000000 ] - [ -0.0012106100000000, -0.0032938000000000, -0.0022154900000000 ] - [ 0.0018392100000000, 0.0078312000000000, 0.0059445500000000 ] - [ 0.0014387800000000, -0.0016120700000000, -0.0001400000000000 ] - [ 0.0039029800000000, 0.0060713400000000, -0.0027946000000000 ] - [ 0.0023249200000000, 0.0008064100000000, -0.0000183400000000 ] - [ -0.0052381500000000, 0.0003574100000000, 0.0016149300000000 ] - [ -0.0005285300000000, -0.0015662700000000, 0.0004673800000000 ] - [ 0.0016133100000000, -0.0009520100000000, -0.0001047100000000 ] - [ 0.0018436100000000, 0.0007539200000000, 0.0001445300000000 ] - [ 0.0114229300000000, 0.0013814400000000, -0.0080455000000000 ] - [ 0.0000106700000000, -0.0014913700000000, -0.0003154500000000 ] - [ 0.0019990700000000, -0.0056763800000000, 0.0016574400000000 ] - [ -0.0004833800000000, -0.0004036600000000, -0.0000604800000000 ] - [ 0.0028435500000000, 0.0000803600000000, 0.0000668500000000 ] - [ 0.0001155900000000, 0.0002002000000000, -0.0001371000000000 ] - [ 0.0002178300000000, -0.0017573000000000, -0.0001337500000000 ] - [ 0.0008529600000000, 0.0012002300000000, -0.0000696500000000 ] - [ 0.0000459700000000, 0.0012235500000000, 0.0001557800000000 ] - [ -0.0008326400000000, 0.0007933100000000, -0.0000799600000000 ] - [ 0.0014085600000000, -0.0005980300000000, 0.0002063600000000 ] - [ -0.0023856800000000, -0.0006083900000000, -0.0022500100000000 ] - [ 0.0101246700000000, -0.0561635800000000, 0.0444399300000000 ] - [ 0.0058896600000000, -0.0059268800000000, 0.0011249800000000 ] - [ 0.0014352200000000, 0.0019078700000000, 0.0013823000000000 ]- atom: 73 displacement: [ -0.0100000000000000, -0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0026884300000000, 0.0000166500000000, 0.0002182900000000 ] - [ 0.0027174900000000, 0.0002969000000000, 0.0019814100000000 ] - [ -0.0006976000000000, -0.0017028300000000, 0.0004837400000000 ] - [ -0.0010356600000000, 0.0009239500000000, -0.0001530500000000 ] - [ 0.0009835700000000, -0.0008293200000000, -0.0001673400000000 ] - [ -0.0013589900000000, 0.0004887800000000, 0.0007610400000000 ] - [ 0.0015771400000000, 0.0007434000000000, 0.0005482700000000 ] - [ 0.0056326900000000, 0.0002596700000000, 0.0043777800000000 ] - [ 0.0007688700000000, -0.0013680200000000, 0.0008311600000000 ] - [ -0.0000497900000000, 0.0024630000000000, 0.0001125600000000 ] - [ 0.0012073900000000, -0.0002214100000000, -0.0007087900000000 ] - [ -0.0016982900000000, 0.0016329300000000, -0.0008756500000000 ] - [ 0.0081320400000000, -0.0026612700000000, -0.0020584900000000 ] - [ -0.1092005900000000, 0.0088165600000000, -0.0309105500000000 ] - [ -0.0033177400000000, 0.0004252200000000, -0.0026271800000000 ] - [ -0.1461016900000000, -0.0092509600000000, 0.1388519600000000 ] - [ 0.0021270600000000, -0.0012453800000000, -0.0013011300000000 ] - [ 0.0004768000000000, 0.0018521400000000, 0.0004459800000000 ] - [ 0.0009306900000000, -0.0018837300000000, 0.0020221800000000 ] - [ -0.0042798900000000, 0.0002235300000000, 0.0026095200000000 ] - [ 0.0039385900000000, 0.0043342300000000, 0.0081376700000000 ] - [ 0.0063806000000000, -0.0100461200000000, 0.0095194700000000 ] - [ -0.0167653700000000, -0.0025939600000000, 0.0119482300000000 ] - [ -0.0073413300000000, -0.0127845900000000, -0.0083351100000000 ] - [ 0.0014191700000000, -0.0016314400000000, 0.0003465300000000 ] - [ -0.0002402600000000, 0.0026318800000000, 0.0007548800000000 ] - [ 0.0035489800000000, 0.0038373800000000, -0.0013663700000000 ] - [ 0.0045414200000000, -0.0008180200000000, 0.0004755400000000 ] - [ -0.0913416200000000, 0.0502979200000000, 0.0278706400000000 ] - [ -0.0023946900000000, -0.0026011800000000, -0.0007979600000000 ] - [ 0.0003477500000000, -0.0027880700000000, 0.0004095000000000 ] - [ -0.0000587400000000, 0.0010256400000000, 0.0008122600000000 ] - [ 0.0020641900000000, 0.0005704600000000, 0.0002749400000000 ] - [ 0.0037229700000000, -0.0001786700000000, -0.0013139000000000 ] - [ -0.3020719800000000, -0.1788211600000000, 0.0105950600000000 ] - [ -0.0001621200000000, -0.0018402200000000, -0.0023926000000000 ] - [ 0.0018322500000000, -0.0007107300000000, -0.0019622100000000 ] - [ 0.0020977400000000, -0.0022813100000000, 0.0017684600000000 ] - [ 0.0015266800000000, -0.0001056900000000, 0.0007343000000000 ] - [ 0.0005344200000000, -0.0003786700000000, 0.0005187400000000 ] - [ 0.0011050900000000, -0.0031418300000000, -0.0032422700000000 ] - [ 0.0009151400000000, -0.0013707000000000, 0.0003064200000000 ] - [ 0.0031499800000000, -0.0006274000000000, 0.0013674800000000 ] - [ 0.0010132200000000, 0.0003856000000000, -0.0004744600000000 ] - [ 0.0000527600000000, -0.0023864200000000, -0.0009063500000000 ] - [ 0.0047670600000000, -0.0040696500000000, 0.0046871100000000 ] - [ 0.0040521400000000, 0.0003336000000000, -0.0021905000000000 ] - [ 0.0014159800000000, 0.0007259800000000, 0.0007717500000000 ] - [ -0.0062913800000000, 0.0019211800000000, -0.0026346600000000 ] - [ 0.0022818100000000, -0.0034884200000000, -0.0000372700000000 ] - [ 0.0010736200000000, 0.0030304100000000, 0.0001981000000000 ] - [ -0.0000406800000000, -0.0007774400000000, -0.0016801700000000 ] - [ 0.0002758100000000, -0.0013328000000000, -0.0001501400000000 ] - [ 0.0029797300000000, 0.0011927900000000, -0.0005853600000000 ] - [ -0.0033130900000000, -0.0016334400000000, 0.0018831600000000 ] - [ 0.0025082100000000, -0.0002551100000000, 0.0015028100000000 ] - [ -0.0028734900000000, 0.0030727100000000, 0.0012419400000000 ] - [ 0.0000909300000000, -0.0024734600000000, -0.0016472800000000 ] - [ 0.0009806700000000, -0.0000293900000000, -0.0004627700000000 ] - [ 0.0036660500000000, -0.0002931900000000, -0.0013510700000000 ] - [ -0.0001838300000000, 0.0003636800000000, -0.0000091400000000 ] - [ 0.0013958200000000, -0.0009198300000000, 0.0009158000000000 ] - [ -0.0008708900000000, -0.0000710100000000, -0.0000836900000000 ] - [ 0.0008227600000000, 0.0001405500000000, 0.0001092400000000 ] - [ 0.0000332000000000, 0.0008418200000000, 0.0008388100000000 ] - [ 0.0008098300000000, 0.0015863600000000, -0.0013869700000000 ] - [ -0.0007413500000000, 0.0004148800000000, -0.0000697000000000 ] - [ 0.0001855600000000, -0.0009995500000000, -0.0009102000000000 ] - [ 0.0015740600000000, 0.0026591300000000, 0.0014385900000000 ] - [ -0.0012982900000000, 0.0015370600000000, -0.0008199900000000 ] - [ 0.0004859500000000, -0.0002383700000000, 0.0000534000000000 ] - [ -0.0000609700000000, 0.0012272300000000, 0.0007325200000000 ] - [ 0.6743600199999999, 0.0991703800000000, -0.1255782400000000 ] - [ 0.0053670500000000, 0.0077766600000000, 0.0107237900000000 ] - [ -0.0119487600000000, 0.0021740900000000, 0.0048721300000000 ] - [ -0.0084073000000000, 0.0059700100000000, -0.0057387300000000 ] - [ -0.0000949100000000, -0.0109164100000000, -0.0062816800000000 ] - [ 0.0182615400000000, 0.0002983000000000, -0.0062747200000000 ] - [ -0.0025748900000000, 0.0008759300000000, -0.0001877300000000 ] - [ -0.0049275500000000, -0.0002882400000000, 0.0005240100000000 ] - [ -0.0017860500000000, 0.0044933700000000, 0.0065963300000000 ] - [ -0.0118732900000000, 0.0011277200000000, -0.0072734400000000 ] - [ -0.0012997200000000, 0.0036262300000000, -0.0014545900000000 ] - [ -0.0042997200000000, -0.0018830800000000, 0.0002338100000000 ] - [ -0.0025815400000000, 0.0000715000000000, 0.0007227800000000 ] - [ 0.0039204200000000, -0.0011769600000000, 0.0005393800000000 ] - [ 0.0002679500000000, -0.0027030600000000, 0.0007081900000000 ] - [ 0.0017488500000000, -0.0025679400000000, -0.0012023200000000 ] - [ -0.0057720700000000, -0.0062319800000000, 0.0006892500000000 ] - [ -0.0008163800000000, 0.0033741900000000, -0.0007312100000000 ] - [ 0.0011959200000000, 0.0032499100000000, 0.0021812400000000 ] - [ -0.0021260100000000, -0.0088881700000000, -0.0062035700000000 ] - [ -0.0004084500000000, 0.0018667100000000, -0.0001142500000000 ] - [ -0.0045866700000000, -0.0052316200000000, 0.0024954400000000 ] - [ -0.0020327200000000, 0.0002096000000000, 0.0002638100000000 ] - [ 0.0042128800000000, -0.0006156500000000, -0.0013736400000000 ] - [ 0.0012695800000000, 0.0008051200000000, -0.0002160600000000 ] - [ -0.0016221400000000, 0.0009589700000000, 0.0000998200000000 ] - [ -0.0021425700000000, -0.0017765300000000, -0.0003805600000000 ] - [ -0.0104498300000000, -0.0011756100000000, 0.0078568300000000 ] - [ -0.0007502300000000, 0.0022779900000000, 0.0000743700000000 ] - [ -0.0016989100000000, 0.0067486800000000, -0.0014361300000000 ] - [ -0.0005527900000000, 0.0001600300000000, 0.0003032000000000 ] - [ -0.0021125000000000, -0.0008584100000000, 0.0001743300000000 ] - [ -0.0001150700000000, -0.0002000100000000, 0.0001433700000000 ] - [ -0.0005199700000000, 0.0007424300000000, -0.0001078200000000 ] - [ 0.0001821300000000, -0.0009485800000000, -0.0001750100000000 ] - [ -0.0007804700000000, -0.0004585800000000, -0.0003970000000000 ] - [ 0.0011387300000000, 0.0002362700000000, 0.0003205500000000 ] - [ -0.0024543700000000, 0.0003441300000000, 0.0000409600000000 ] - [ 0.0031316400000000, -0.0001470000000000, 0.0025173500000000 ] - [ -0.0100197100000000, 0.0560242300000000, -0.0442726800000000 ] - [ -0.0059158500000000, 0.0059692900000000, -0.0011564000000000 ] - [ -0.0014282000000000, -0.0019063600000000, -0.0013700800000000 ]- atom: 73 displacement: [ -0.0050000000375821, 0.0086602540161464, 0.0000000000000000 ] forces: - [ 0.0009448000000000, 0.0002297800000000, 0.0001377500000000 ] - [ 0.0004431300000000, 0.0033057700000000, 0.0009820500000000 ] - [ 0.0000810800000000, -0.0017147800000000, 0.0005859100000000 ] - [ -0.0018215800000000, -0.0000849500000000, -0.0002782100000000 ] - [ 0.0008768200000000, -0.0015632100000000, -0.0002845600000000 ] - [ -0.0029689600000000, -0.0028766600000000, 0.0033583100000000 ] - [ 0.0009020800000000, 0.0011920100000000, 0.0005127200000000 ] - [ 0.0049113100000000, 0.0039665700000000, 0.0027907400000000 ] - [ 0.0017110400000000, -0.0018957300000000, 0.0011340900000000 ] - [ -0.0009651900000000, -0.0008166100000000, -0.0005155700000000 ] - [ 0.0010185500000000, -0.0008710200000000, -0.0006310100000000 ] - [ -0.0024339000000000, 0.0001571200000000, -0.0003298100000000 ] - [ 0.0110128700000000, -0.0020881400000000, -0.0041253200000000 ] - [ -0.0797855100000000, 0.0606784300000000, -0.0295629400000000 ] - [ -0.0010149700000000, -0.0025992600000000, -0.0019663700000000 ] - [ -0.0670680200000000, 0.0699483800000000, 0.0696289400000000 ] - [ 0.0022042500000000, -0.0002823200000000, -0.0018055000000000 ] - [ -0.0003693300000000, 0.0035097800000000, 0.0021661100000000 ] - [ 0.0011625900000000, -0.0019020100000000, 0.0019412800000000 ] - [ -0.0025879500000000, 0.0010245600000000, 0.0023350100000000 ] - [ 0.0068308400000000, 0.0093919100000000, 0.0150167000000000 ] - [ 0.0058682000000000, -0.0090599800000000, 0.0086832700000000 ] - [ -0.0121764300000000, -0.0025458500000000, 0.0113893600000000 ] - [ -0.0025084300000000, -0.0133483300000000, -0.0061379800000000 ] - [ 0.0024428400000000, -0.0031884100000000, 0.0007595900000000 ] - [ -0.0015855600000000, -0.0000399500000000, 0.0000771900000000 ] - [ -0.0008977100000000, -0.0001811800000000, 0.0000629500000000 ] - [ 0.0042585000000000, 0.0001323100000000, -0.0000536800000000 ] - [ -0.0959418700000000, 0.3589474100000000, 0.1253569500000000 ] - [ -0.0023378000000000, -0.0043478900000000, -0.0003056500000000 ] - [ 0.0009799000000000, -0.0071858500000000, 0.0003233100000000 ] - [ -0.0017656400000000, -0.0010921500000000, 0.0009051500000000 ] - [ 0.0001379200000000, -0.0005041000000000, 0.0004473200000000 ] - [ 0.0026651600000000, 0.0027420900000000, -0.0020612600000000 ] - [ 0.0073500500000000, 0.1048623500000000, 0.0063605900000000 ] - [ 0.0024720700000000, -0.0036119100000000, -0.0021371000000000 ] - [ 0.0051572900000000, 0.0001534900000000, -0.0041895500000000 ] - [ 0.0018986900000000, -0.0019774200000000, 0.0014099400000000 ] - [ 0.0007431000000000, 0.0004207600000000, 0.0005718100000000 ] - [ 0.0004781600000000, -0.0006729900000000, 0.0004667600000000 ] - [ 0.0037702100000000, -0.0019644900000000, -0.0040011800000000 ] - [ 0.0022210600000000, -0.0018238900000000, 0.0011553300000000 ] - [ 0.0016616600000000, 0.0011194100000000, -0.0002195200000000 ] - [ 0.0004132700000000, 0.0004511500000000, -0.0004957000000000 ] - [ 0.0006345700000000, -0.0016053800000000, -0.0002568100000000 ] - [ 0.0022216000000000, -0.0004921700000000, 0.0015377000000000 ] - [ 0.0027805600000000, 0.0005070700000000, -0.0016113100000000 ] - [ 0.0014086000000000, 0.0019725400000000, 0.0013023500000000 ] - [ -0.0048398700000000, 0.0008559000000000, -0.0003550200000000 ] - [ 0.0023501200000000, -0.0037579300000000, -0.0000960300000000 ] - [ 0.0006092300000000, 0.0045112300000000, 0.0003688000000000 ] - [ 0.0036969900000000, -0.0011437500000000, -0.0024081200000000 ] - [ 0.0001954400000000, -0.0020516900000000, -0.0003084600000000 ] - [ 0.0019296100000000, 0.0011454400000000, -0.0003542900000000 ] - [ -0.0025900600000000, -0.0025989200000000, 0.0021436900000000 ] - [ 0.0031297300000000, -0.0003916100000000, 0.0017294000000000 ] - [ -0.0056634400000000, 0.0056560200000000, 0.0008402800000000 ] - [ 0.0012654500000000, -0.0025479800000000, -0.0016568400000000 ] - [ 0.0002780300000000, -0.0004769800000000, -0.0005681600000000 ] - [ 0.0011756500000000, 0.0005298700000000, -0.0007482000000000 ] - [ -0.0028420000000000, -0.0009254500000000, 0.0016676600000000 ] - [ 0.0015194800000000, -0.0023377100000000, 0.0016517500000000 ] - [ -0.0013082500000000, -0.0020782600000000, 0.0002463200000000 ] - [ 0.0004951600000000, -0.0004088200000000, 0.0004434600000000 ] - [ -0.0007045000000000, -0.0005549800000000, 0.0003736000000000 ] - [ -0.0002849600000000, -0.0002427100000000, -0.0008051200000000 ] - [ -0.0019714500000000, -0.0010030800000000, 0.0003512300000000 ] - [ 0.0001057000000000, -0.0027065500000000, -0.0014558900000000 ] - [ -0.0009170700000000, -0.0022085600000000, -0.0013109500000000 ] - [ -0.0013020300000000, -0.0012118500000000, 0.0003902400000000 ] - [ -0.0011898900000000, -0.0016692400000000, 0.0012839100000000 ] - [ -0.0020983300000000, -0.0030983000000000, -0.0018265900000000 ] - [ 0.2553794600000000, -0.6400012600000000, -0.1456300100000000 ] - [ 0.0017021100000000, 0.0141868000000000, 0.0091292800000000 ] - [ -0.0131329300000000, -0.0027225900000000, 0.0074157400000000 ] - [ -0.0088607900000000, 0.0079662200000000, -0.0060522100000000 ] - [ 0.0030832800000000, -0.0187377100000000, -0.0107642600000000 ] - [ 0.0146686800000000, 0.0018952500000000, -0.0081118700000000 ] - [ -0.0018528600000000, 0.0020379400000000, 0.0001390900000000 ] - [ -0.0020086500000000, -0.0020548100000000, 0.0001390500000000 ] - [ -0.0084857800000000, 0.0044056800000000, 0.0081558700000000 ] - [ -0.0064381200000000, -0.0055574800000000, -0.0026720400000000 ] - [ -0.0032184300000000, 0.0036997700000000, -0.0029910200000000 ] - [ -0.0015924500000000, -0.0025317300000000, 0.0002171300000000 ] - [ -0.0025502600000000, 0.0016430000000000, -0.0000083600000000 ] - [ 0.0072262600000000, 0.0056588200000000, 0.0003361400000000 ] - [ 0.0027763900000000, 0.0021048900000000, 0.0000319700000000 ] - [ 0.0036122400000000, 0.0027069100000000, -0.0017281900000000 ] - [ -0.0002791200000000, 0.0013598400000000, 0.0005068200000000 ] - [ -0.0010488000000000, 0.0095885400000000, -0.0013920800000000 ] - [ -0.0014036300000000, 0.0009452600000000, 0.0036623600000000 ] - [ 0.0028892000000000, -0.0004785900000000, 0.0000833200000000 ] - [ -0.0011156900000000, 0.0021749800000000, -0.0000326400000000 ] - [ 0.0029844700000000, -0.0034334900000000, -0.0016106800000000 ] - [ -0.0016593400000000, -0.0000688400000000, 0.0000434700000000 ] - [ 0.0012536400000000, -0.0034305800000000, -0.0020633700000000 ] - [ 0.0008367600000000, 0.0016162300000000, 0.0000529300000000 ] - [ -0.0016567200000000, 0.0001453800000000, -0.0000431500000000 ] - [ -0.0010427200000000, -0.0020938300000000, -0.0000911300000000 ] - [ -0.0029210400000000, -0.0047719800000000, 0.0019660200000000 ] - [ -0.0016061200000000, 0.0029515400000000, -0.0000679400000000 ] - [ -0.0085768300000000, 0.0101115400000000, -0.0038341200000000 ] - [ -0.0000949500000000, 0.0009976800000000, 0.0002644800000000 ] - [ -0.0010454500000000, -0.0007885000000000, 0.0003393300000000 ] - [ 0.0005576600000000, 0.0010640200000000, 0.0001873500000000 ] - [ -0.0012056000000000, 0.0014519600000000, -0.0000148500000000 ] - [ 0.0011291600000000, -0.0005385000000000, -0.0002167900000000 ] - [ 0.0002725100000000, 0.0001677700000000, -0.0003829100000000 ] - [ 0.0017154200000000, 0.0017570800000000, 0.0000362000000000 ] - [ -0.0022323500000000, 0.0008340400000000, 0.0000407400000000 ] - [ 0.0046441300000000, 0.0053981900000000, 0.0090115000000000 ] - [ -0.0247391300000000, 0.0567297500000000, -0.0534403100000000 ] - [ -0.0067136500000000, 0.0023218400000000, 0.0005739500000000 ] - [ 0.0042773700000000, 0.0056286300000000, -0.0012116500000000 ]- atom: 73 displacement: [ 0.0050000000375821, -0.0086602540161464, 0.0000000000000000 ] forces: - [ -0.0004216700000000, -0.0008106800000000, 0.0000322900000000 ] - [ -0.0001927600000000, -0.0025589800000000, -0.0008053400000000 ] - [ -0.0008395900000000, 0.0015607400000000, -0.0004140000000000 ] - [ 0.0013064200000000, 0.0006656000000000, 0.0001121100000000 ] - [ -0.0011163300000000, 0.0008226700000000, 0.0001124700000000 ] - [ 0.0036971100000000, 0.0029955600000000, -0.0034974300000000 ] - [ -0.0005627000000000, -0.0015482800000000, 0.0009819400000000 ] - [ -0.0047215100000000, -0.0034559700000000, -0.0012772200000000 ] - [ -0.0021852400000000, 0.0017735400000000, 0.0003633700000000 ] - [ 0.0006293300000000, 0.0011857200000000, -0.0009762200000000 ] - [ -0.0011635900000000, 0.0003904400000000, -0.0008631400000000 ] - [ 0.0029021700000000, -0.0000422200000000, -0.0011596200000000 ] - [ -0.0115421600000000, 0.0018138300000000, 0.0039824600000000 ] - [ 0.0852869000000000, -0.0636810100000000, 0.0342980400000000 ] - [ 0.0007276200000000, 0.0024039600000000, 0.0024836700000000 ] - [ 0.0662596000000000, -0.0687769400000000, -0.0682300000000000 ] - [ -0.0018832300000000, 0.0001527100000000, 0.0023374800000000 ] - [ 0.0006492400000000, -0.0032910700000000, -0.0026780500000000 ] - [ -0.0011155400000000, 0.0015394800000000, -0.0024479000000000 ] - [ 0.0022569700000000, -0.0008860500000000, -0.0028601200000000 ] - [ -0.0068363700000000, -0.0099627800000000, -0.0148525300000000 ] - [ -0.0063422900000000, 0.0093234500000000, -0.0085355300000000 ] - [ 0.0127020800000000, 0.0028581600000000, -0.0113148500000000 ] - [ 0.0024841600000000, 0.0139523700000000, 0.0059538800000000 ] - [ -0.0019295300000000, 0.0025825200000000, -0.0005478100000000 ] - [ 0.0018481300000000, 0.0007815300000000, 0.0001373700000000 ] - [ 0.0001370600000000, 0.0000559100000000, 0.0001455700000000 ] - [ -0.0047526100000000, 0.0004737800000000, -0.0001060400000000 ] - [ 0.0923018200000000, -0.3374739400000000, -0.1149595000000000 ] - [ 0.0030910500000000, 0.0044608800000000, 0.0001428300000000 ] - [ -0.0006462600000000, 0.0068019900000000, 0.0010906800000000 ] - [ 0.0019109500000000, 0.0015690100000000, 0.0005170600000000 ] - [ -0.0005951500000000, 0.0003807300000000, 0.0009733700000000 ] - [ -0.0030157200000000, -0.0023451900000000, 0.0005006300000000 ] - [ -0.0065474100000000, -0.1037062300000000, -0.0078035500000000 ] - [ -0.0020087500000000, 0.0037267200000000, 0.0005725300000000 ] - [ -0.0057579300000000, -0.0004528100000000, 0.0042707000000000 ] - [ -0.0013232700000000, 0.0015786400000000, -0.0013019600000000 ] - [ -0.0010380500000000, -0.0006196000000000, -0.0000399900000000 ] - [ -0.0004977000000000, 0.0010350400000000, 0.0000624100000000 ] - [ -0.0034340000000000, 0.0017881600000000, 0.0044962800000000 ] - [ -0.0019202100000000, 0.0020216400000000, -0.0017605200000000 ] - [ -0.0016191900000000, -0.0014729800000000, -0.0003889900000000 ] - [ -0.0007379800000000, -0.0002977700000000, -0.0001217100000000 ] - [ -0.0006785000000000, 0.0009138600000000, 0.0002464800000000 ] - [ -0.0027846000000000, 0.0008717500000000, -0.0015422900000000 ] - [ -0.0021534300000000, -0.0001988500000000, 0.0015960400000000 ] - [ -0.0013493400000000, -0.0012948300000000, -0.0012066400000000 ] - [ 0.0053231800000000, -0.0014525900000000, 0.0005071100000000 ] - [ -0.0020623400000000, 0.0044491200000000, 0.0002536900000000 ] - [ -0.0013619600000000, -0.0046156200000000, -0.0002097300000000 ] - [ -0.0042101300000000, 0.0017401700000000, 0.0021868500000000 ] - [ -0.0004563800000000, 0.0013124200000000, 0.0000921200000000 ] - [ -0.0011537600000000, -0.0010064500000000, 0.0001388800000000 ] - [ 0.0029202000000000, 0.0022167700000000, -0.0005856500000000 ] - [ -0.0029470900000000, 0.0008706700000000, -0.0001661200000000 ] - [ 0.0051773900000000, -0.0057588000000000, 0.0007198200000000 ] - [ -0.0016025000000000, 0.0028965400000000, 0.0002266000000000 ] - [ -0.0004143100000000, 0.0000064300000000, -0.0008549800000000 ] - [ -0.0007077000000000, -0.0004039300000000, -0.0006750300000000 ] - [ 0.0022260400000000, 0.0006168500000000, -0.0016588800000000 ] - [ -0.0009344800000000, 0.0019456900000000, -0.0016312800000000 ] - [ 0.0010104200000000, 0.0018630000000000, 0.0003759500000000 ] - [ -0.0005221500000000, 0.0007683400000000, 0.0001655300000000 ] - [ 0.0010316600000000, 0.0004010600000000, 0.0002404600000000 ] - [ 0.0005848200000000, 0.0004450900000000, 0.0002725800000000 ] - [ 0.0019959700000000, 0.0006432800000000, -0.0008856300000000 ] - [ -0.0004298100000000, 0.0028624500000000, 0.0009195400000000 ] - [ 0.0008650800000000, 0.0015404800000000, 0.0012223700000000 ] - [ 0.0007307300000000, 0.0016039700000000, -0.0004940600000000 ] - [ 0.0017923500000000, 0.0019600800000000, -0.0013708100000000 ] - [ 0.0021388200000000, 0.0037735600000000, 0.0018358500000000 ] - [ -0.2571919500000000, 0.6167816100000000, 0.1310438100000000 ] - [ -0.0006506000000000, -0.0134319600000000, -0.0071418700000000 ] - [ 0.0119626400000000, 0.0031731000000000, -0.0054583800000000 ] - [ 0.0086459100000000, -0.0066560500000000, 0.0040717500000000 ] - [ -0.0041161900000000, 0.0179173000000000, 0.0087665800000000 ] - [ -0.0134765600000000, -0.0023786300000000, 0.0061653000000000 ] - [ 0.0019705100000000, -0.0032830500000000, 0.0017391000000000 ] - [ 0.0030256500000000, 0.0027823600000000, 0.0017399300000000 ] - [ 0.0073460200000000, -0.0038735000000000, -0.0062349600000000 ] - [ 0.0062751800000000, 0.0067638900000000, 0.0007629500000000 ] - [ 0.0021948300000000, -0.0044211200000000, 0.0010792500000000 ] - [ 0.0027323900000000, 0.0020031300000000, -0.0021117400000000 ] - [ 0.0026545700000000, -0.0028799300000000, 0.0019040100000000 ] - [ -0.0061654000000000, -0.0048903100000000, 0.0015431800000000 ] - [ -0.0039295100000000, -0.0015859700000000, 0.0018625300000000 ] - [ -0.0037434900000000, -0.0014687600000000, -0.0001435400000000 ] - [ -0.0007582500000000, -0.0021081600000000, -0.0023834400000000 ] - [ 0.0021949400000000, -0.0100757900000000, -0.0004855000000000 ] - [ 0.0014367500000000, -0.0009909700000000, -0.0037358400000000 ] - [ -0.0032074400000000, -0.0005684100000000, -0.0003612700000000 ] - [ 0.0021504900000000, -0.0019176500000000, -0.0002207300000000 ] - [ -0.0037096600000000, 0.0042193400000000, 0.0013617500000000 ] - [ 0.0019522700000000, 0.0010909300000000, 0.0002031600000000 ] - [ -0.0022897000000000, 0.0031667700000000, 0.0022909300000000 ] - [ -0.0000946900000000, -0.0023834500000000, 0.0001936400000000 ] - [ 0.0016486900000000, -0.0001435800000000, 0.0000379900000000 ] - [ 0.0007380200000000, 0.0010670400000000, -0.0001492700000000 ] - [ 0.0039340100000000, 0.0050119100000000, -0.0021781900000000 ] - [ 0.0008654000000000, -0.0021694600000000, -0.0001715700000000 ] - [ 0.0088229400000000, -0.0090030400000000, 0.0040602500000000 ] - [ -0.0009439300000000, -0.0012495200000000, -0.0000222800000000 ] - [ 0.0017786500000000, 0.0000143900000000, -0.0000986300000000 ] - [ -0.0005566600000000, -0.0010652000000000, -0.0001823400000000 ] - [ 0.0009040500000000, -0.0024697400000000, -0.0002277000000000 ] - [ -0.0000933500000000, 0.0007879700000000, -0.0000276400000000 ] - [ -0.0010107600000000, 0.0006023800000000, 0.0001401900000000 ] - [ -0.0014128200000000, -0.0007309400000000, 0.0002064800000000 ] - [ 0.0011867700000000, -0.0010859400000000, 0.0002041200000000 ] - [ -0.0038862600000000, -0.0061532900000000, -0.0087410300000000 ] - [ 0.0249257800000000, -0.0567497400000000, 0.0537246200000000 ] - [ 0.0066833600000000, -0.0022992500000000, -0.0006040100000000 ] - [ -0.0042646400000000, -0.0056315000000000, 0.0012345600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0021271800000000, -0.0003739700000000, 0.0000056500000000 ] - [ -0.0012516500000000, -0.0000280300000000, -0.0001309000000000 ] - [ -0.0002864100000000, 0.0004111500000000, 0.0000833700000000 ] - [ 0.0001683100000000, 0.0002570800000000, -0.0000275000000000 ] - [ -0.0004147300000000, -0.0002798900000000, -0.0001021100000000 ] - [ 0.0012067200000000, 0.0050510900000000, -0.0012183300000000 ] - [ 0.0004298200000000, -0.0006311700000000, 0.0008810900000000 ] - [ -0.0044338600000000, -0.0003703800000000, 0.0010821200000000 ] - [ -0.0003734400000000, 0.0003415900000000, 0.0008868200000000 ] - [ -0.0000616000000000, 0.0000289600000000, -0.0009306700000000 ] - [ -0.0006448500000000, -0.0002469700000000, -0.0008455700000000 ] - [ -0.0000576500000000, 0.0024075200000000, -0.0018930200000000 ] - [ -0.0140892200000000, 0.0029787600000000, 0.0054514300000000 ] - [ 0.0446973200000000, -0.0053398900000000, 0.0919440200000000 ] - [ 0.0008028100000000, -0.0022420400000000, 0.0050330600000000 ] - [ -0.1241665400000000, -0.0069342400000000, 0.3248201300000000 ] - [ 0.0011201500000000, -0.0005410200000000, 0.0046073600000000 ] - [ 0.0006753200000000, 0.0003950000000000, -0.0089852800000000 ] - [ 0.0008924300000000, -0.0007301100000000, -0.0042080000000000 ] - [ -0.0006860900000000, -0.0037255900000000, -0.0094909100000000 ] - [ -0.0046541600000000, -0.0075829500000000, -0.0112139800000000 ] - [ -0.0060465200000000, 0.0086267600000000, -0.0079628300000000 ] - [ 0.0113589600000000, 0.0038055800000000, -0.0122563200000000 ] - [ 0.0032071200000000, 0.0112671900000000, 0.0067213900000000 ] - [ -0.0002637700000000, -0.0003053400000000, 0.0001702800000000 ] - [ 0.0001000700000000, 0.0010988100000000, 0.0013038500000000 ] - [ -0.0007523100000000, -0.0003302900000000, 0.0004911900000000 ] - [ -0.0019723100000000, -0.0009362700000000, 0.0015903000000000 ] - [ -0.0321208500000000, 0.1299534600000000, 0.1295653900000000 ] - [ 0.0016765300000000, 0.0017739900000000, 0.0015630000000000 ] - [ 0.0000869600000000, -0.0009837200000000, 0.0008766500000000 ] - [ 0.0002867500000000, 0.0006022500000000, 0.0008913600000000 ] - [ -0.0006764100000000, -0.0000471200000000, 0.0008657300000000 ] - [ -0.0000936400000000, -0.0037294800000000, 0.0024721800000000 ] - [ -0.0145436100000000, -0.0015248800000000, 0.0789719800000000 ] - [ 0.0000088700000000, 0.0014509100000000, 0.0012708600000000 ] - [ 0.0005244700000000, 0.0002305900000000, -0.0009646500000000 ] - [ -0.0000606600000000, 0.0005107200000000, -0.0005307900000000 ] - [ -0.0003806900000000, -0.0002165400000000, 0.0002292000000000 ] - [ 0.0000892600000000, 0.0005057300000000, 0.0000706100000000 ] - [ 0.0007397900000000, -0.0004760500000000, -0.0007869100000000 ] - [ 0.0003097100000000, 0.0003990800000000, -0.0000658300000000 ] - [ -0.0013811400000000, -0.0005010000000000, 0.0006391700000000 ] - [ 0.0001984100000000, 0.0001371000000000, 0.0000833200000000 ] - [ 0.0001043400000000, 0.0005491000000000, 0.0004554900000000 ] - [ -0.0024492900000000, 0.0017219400000000, -0.0019004100000000 ] - [ 0.0011090000000000, 0.0003256800000000, -0.0004036900000000 ] - [ -0.0002099500000000, 0.0000308400000000, -0.0004022300000000 ] - [ 0.0020714800000000, -0.0003682600000000, -0.0025684800000000 ] - [ -0.0013052700000000, 0.0024012200000000, -0.0012474300000000 ] - [ -0.0008817500000000, -0.0011245000000000, -0.0024408400000000 ] - [ -0.0001092600000000, 0.0004967800000000, -0.0018680300000000 ] - [ -0.0001109400000000, 0.0001932200000000, -0.0001095400000000 ] - [ -0.0000823300000000, -0.0002769300000000, -0.0000971200000000 ] - [ 0.0019869200000000, 0.0004026900000000, -0.0022826600000000 ] - [ -0.0016623700000000, 0.0002179400000000, -0.0007655600000000 ] - [ 0.0006351100000000, -0.0015479000000000, -0.0044315800000000 ] - [ -0.0002337000000000, 0.0004573900000000, -0.0010064200000000 ] - [ 0.0000491200000000, -0.0000309400000000, -0.0008227200000000 ] - [ -0.0000331300000000, 0.0000077500000000, -0.0007195700000000 ] - [ -0.0000458900000000, 0.0000766200000000, -0.0000627600000000 ] - [ -0.0001925200000000, 0.0004263200000000, -0.0003453400000000 ] - [ -0.0003126900000000, 0.0014269400000000, -0.0018292500000000 ] - [ -0.0002799700000000, 0.0002663900000000, 0.0001927800000000 ] - [ 0.0003941000000000, -0.0000198100000000, 0.0001855400000000 ] - [ 0.0001779400000000, 0.0000079800000000, 0.0000192400000000 ] - [ -0.0004894700000000, -0.0002618300000000, 0.0002189200000000 ] - [ -0.0005559600000000, -0.0000345000000000, -0.0002729000000000 ] - [ -0.0000251800000000, -0.0000797900000000, 0.0002703000000000 ] - [ -0.0002573800000000, 0.0002516600000000, 0.0003189800000000 ] - [ -0.0009180200000000, 0.0000001700000000, 0.0009495600000000 ] - [ 0.0011920300000000, 0.0036892400000000, 0.0018776800000000 ] - [ 0.1175237600000000, -0.0886172200000000, -0.6601262800000000 ] - [ -0.0019890400000000, -0.0056051700000000, -0.0108675600000000 ] - [ 0.0075400100000000, 0.0068496800000000, -0.0108730400000000 ] - [ 0.0046878000000000, -0.0024429900000000, 0.0078895900000000 ] - [ 0.0013162900000000, 0.0068020800000000, 0.0154052600000000 ] - [ -0.0091745300000000, -0.0007661000000000, 0.0153904900000000 ] - [ 0.0002441900000000, -0.0016022800000000, 0.0014106400000000 ] - [ 0.0012068200000000, 0.0009986400000000, 0.0011617200000000 ] - [ -0.0011874500000000, 0.0001822200000000, 0.0030481900000000 ] - [ 0.0062675800000000, 0.0022753200000000, -0.0006435400000000 ] - [ -0.0005186700000000, -0.0016817800000000, -0.0016745500000000 ] - [ -0.0014830400000000, 0.0002884400000000, -0.0016743000000000 ] - [ 0.0011340300000000, -0.0008974400000000, 0.0014213800000000 ] - [ -0.0010168300000000, -0.0070620700000000, 0.0030630900000000 ] - [ -0.0013602400000000, 0.0002768300000000, 0.0011723700000000 ] - [ 0.0002460500000000, -0.0001324800000000, -0.0020698200000000 ] - [ 0.0001163500000000, -0.0001969000000000, -0.0015874700000000 ] - [ 0.0019995300000000, 0.0007568200000000, -0.0015877600000000 ] - [ -0.0059333200000000, 0.0101178700000000, 0.0057282700000000 ] - [ 0.0022059500000000, 0.0031993900000000, 0.0000902700000000 ] - [ 0.0007973300000000, -0.0000146500000000, -0.0004063800000000 ] - [ -0.0088702400000000, -0.0049363400000000, -0.0010882800000000 ] - [ 0.0001145000000000, 0.0010989200000000, 0.0006708500000000 ] - [ 0.0042250700000000, -0.0032111400000000, 0.0116203700000000 ] - [ 0.0000607600000000, -0.0005694700000000, 0.0004826300000000 ] - [ -0.0000434000000000, -0.0002755900000000, -0.0002379000000000 ] - [ 0.0002588700000000, -0.0000151600000000, -0.0004770200000000 ] - [ -0.0022879900000000, -0.0010322400000000, -0.0006872400000000 ] - [ -0.0003192800000000, -0.0003766500000000, -0.0002394100000000 ] - [ 0.0001323200000000, -0.0003791900000000, -0.0025562700000000 ] - [ -0.0008021000000000, -0.0005647600000000, -0.0000472400000000 ] - [ 0.0008867500000000, -0.0001429900000000, -0.0000804200000000 ] - [ 0.0000628500000000, -0.0001789900000000, 0.0002243700000000 ] - [ 0.0004285200000000, -0.0010965400000000, 0.0002365200000000 ] - [ 0.0001870900000000, 0.0000946400000000, 0.0005270500000000 ] - [ -0.0003786400000000, 0.0005693100000000, 0.0002133400000000 ] - [ -0.0004609700000000, 0.0001540400000000, 0.0001700400000000 ] - [ 0.0003454100000000, -0.0002279700000000, 0.0001382200000000 ] - [ 0.0008853800000000, 0.0037085900000000, 0.0033315100000000 ] - [ 0.0243191400000000, -0.0545311900000000, 0.0414190900000000 ] - [ 0.0000007300000000, -0.0020872800000000, 0.0020301200000000 ] - [ -0.0002271800000000, -0.0020900100000000, -0.0017907800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0016228700000000, -0.0001605300000000, 0.0001154800000000 ] - [ 0.0014763800000000, 0.0007324000000000, 0.0002581000000000 ] - [ -0.0004321200000000, -0.0005767800000000, 0.0000418400000000 ] - [ -0.0006722600000000, 0.0002800900000000, -0.0000952800000000 ] - [ 0.0002077500000000, -0.0004259300000000, -0.0000235200000000 ] - [ -0.0005084900000000, -0.0049219600000000, 0.0010974100000000 ] - [ -0.0000745300000000, 0.0002777400000000, 0.0005644600000000 ] - [ 0.0046067700000000, 0.0008657800000000, 0.0003571400000000 ] - [ -0.0001044100000000, -0.0004786000000000, 0.0005581200000000 ] - [ -0.0002894500000000, 0.0003349700000000, -0.0005136100000000 ] - [ 0.0005158000000000, -0.0002431300000000, -0.0005998800000000 ] - [ 0.0005313300000000, -0.0022786700000000, 0.0004454200000000 ] - [ 0.0134984900000000, -0.0032842200000000, -0.0054691500000000 ] - [ -0.0400852100000000, 0.0025577400000000, -0.0888925500000000 ] - [ -0.0011065100000000, 0.0019947400000000, -0.0044174100000000 ] - [ 0.1361260700000000, 0.0081474400000000, -0.3451063300000000 ] - [ -0.0007458200000000, 0.0004103400000000, -0.0039839400000000 ] - [ -0.0003994100000000, -0.0001256200000000, 0.0083577600000000 ] - [ -0.0008174700000000, 0.0003372500000000, 0.0035954200000000 ] - [ 0.0003191400000000, 0.0038940900000000, 0.0089139100000000 ] - [ 0.0045837900000000, 0.0069478200000000, 0.0112374100000000 ] - [ 0.0055242600000000, -0.0082955800000000, 0.0080211000000000 ] - [ -0.0108185300000000, -0.0034514800000000, 0.0122741000000000 ] - [ -0.0031559600000000, -0.0105519500000000, -0.0067322300000000 ] - [ 0.0007677000000000, -0.0002534500000000, -0.0000032300000000 ] - [ 0.0001288300000000, -0.0003975100000000, -0.0011318500000000 ] - [ 0.0000393100000000, 0.0001962900000000, -0.0003292500000000 ] - [ 0.0015024700000000, 0.0014877300000000, -0.0016927500000000 ] - [ 0.0313886600000000, -0.1279365600000000, -0.1302804300000000 ] - [ -0.0009695200000000, -0.0016466400000000, -0.0016696900000000 ] - [ 0.0002701500000000, 0.0006207300000000, 0.0004996400000000 ] - [ -0.0001596600000000, -0.0001175800000000, 0.0004846700000000 ] - [ 0.0002164700000000, -0.0000926400000000, 0.0005061000000000 ] - [ -0.0002570700000000, 0.0041238200000000, -0.0039740500000000 ] - [ 0.0163279800000000, 0.0023756300000000, -0.0807221700000000 ] - [ 0.0004532300000000, -0.0013174000000000, -0.0027768300000000 ] - [ -0.0011957600000000, -0.0005364900000000, 0.0011519600000000 ] - [ 0.0006859100000000, -0.0009811200000000, 0.0007457300000000 ] - [ 0.0000695700000000, -0.0000180600000000, 0.0003827900000000 ] - [ -0.0001332100000000, -0.0001132000000000, 0.0005414400000000 ] - [ -0.0003629500000000, 0.0003089500000000, 0.0014030000000000 ] - [ -0.0000041000000000, -0.0001579900000000, -0.0006297000000000 ] - [ 0.0014450800000000, 0.0001110900000000, -0.0013353500000000 ] - [ -0.0005619100000000, 0.0000136400000000, -0.0007802400000000 ] - [ -0.0001908300000000, -0.0013261700000000, -0.0005803900000000 ] - [ 0.0018324100000000, -0.0012729000000000, 0.0017865400000000 ] - [ -0.0003917400000000, -0.0000082000000000, 0.0002788200000000 ] - [ 0.0003058400000000, 0.0007257000000000, 0.0006054600000000 ] - [ -0.0016012600000000, -0.0001680600000000, 0.0026726300000000 ] - [ 0.0015555400000000, -0.0017388500000000, 0.0013572200000000 ] - [ 0.0001521600000000, 0.0010045400000000, 0.0025490300000000 ] - [ -0.0003501600000000, 0.0000355600000000, 0.0017046700000000 ] - [ -0.0001213700000000, -0.0008964100000000, -0.0000589000000000 ] - [ 0.0008141400000000, 0.0004260100000000, -0.0000707800000000 ] - [ -0.0016448800000000, -0.0007588600000000, 0.0037949300000000 ] - [ 0.0018207800000000, 0.0002746400000000, 0.0022759600000000 ] - [ -0.0011691900000000, 0.0014337400000000, 0.0059200800000000 ] - [ -0.0001084500000000, -0.0001255600000000, -0.0003653300000000 ] - [ -0.0001775600000000, -0.0004541800000000, -0.0005503100000000 ] - [ 0.0005087900000000, 0.0001324200000000, -0.0006544800000000 ] - [ -0.0006475300000000, -0.0003934500000000, 0.0001728600000000 ] - [ 0.0008285100000000, -0.0008825900000000, 0.0004706300000000 ] - [ 0.0000014600000000, -0.0016791200000000, 0.0025188500000000 ] - [ 0.0002308200000000, 0.0001247800000000, 0.0005005900000000 ] - [ -0.0000282300000000, -0.0001290800000000, 0.0005115400000000 ] - [ 0.0001400000000000, 0.0002301400000000, -0.0006321600000000 ] - [ 0.0005262800000000, -0.0001372600000000, -0.0008248700000000 ] - [ 0.0001955500000000, 0.0001894200000000, -0.0003433800000000 ] - [ -0.0000574400000000, -0.0006632200000000, -0.0004633800000000 ] - [ -0.0003572600000000, 0.0001997700000000, -0.0005187700000000 ] - [ 0.0016057600000000, 0.0003031700000000, -0.0011427900000000 ] - [ -0.0011184200000000, -0.0029446600000000, -0.0017744300000000 ] - [ -0.1350453200000000, 0.0849451400000000, 0.6807085400000000 ] - [ 0.0030430200000000, 0.0063679100000000, 0.0127462700000000 ] - [ -0.0087432300000000, -0.0063688700000000, 0.0127386100000000 ] - [ -0.0048792700000000, 0.0037343300000000, -0.0097938000000000 ] - [ -0.0022722200000000, -0.0076251800000000, -0.0172783200000000 ] - [ 0.0103717100000000, 0.0002272200000000, -0.0172937200000000 ] - [ -0.0001437000000000, 0.0003649600000000, 0.0003899400000000 ] - [ -0.0001906700000000, -0.0002896300000000, 0.0006430000000000 ] - [ -0.0000019800000000, 0.0003716700000000, -0.0012442900000000 ] - [ -0.0064025900000000, -0.0010508800000000, -0.0011815200000000 ] - [ -0.0005034800000000, 0.0009834800000000, -0.0001436600000000 ] - [ 0.0026072500000000, -0.0008359200000000, -0.0001422100000000 ] - [ -0.0010552200000000, -0.0003330100000000, 0.0004022200000000 ] - [ 0.0020699300000000, 0.0077990600000000, -0.0012296100000000 ] - [ 0.0002250500000000, 0.0002539900000000, 0.0006537700000000 ] - [ -0.0003486700000000, 0.0013754800000000, 0.0002496600000000 ] - [ -0.0011621800000000, -0.0005292600000000, -0.0002177800000000 ] - [ -0.0008768800000000, -0.0012690900000000, -0.0002181300000000 ] - [ 0.0059829800000000, -0.0101592900000000, -0.0057554500000000 ] - [ -0.0025193300000000, -0.0042599800000000, -0.0003486500000000 ] - [ 0.0002346600000000, 0.0002721500000000, 0.0001544000000000 ] - [ 0.0081680000000000, 0.0057201200000000, 0.0008360900000000 ] - [ 0.0001804100000000, -0.0000809600000000, -0.0004177500000000 ] - [ -0.0052838000000000, 0.0029884600000000, -0.0114354600000000 ] - [ 0.0006810700000000, -0.0001982100000000, -0.0002315800000000 ] - [ 0.0000384000000000, 0.0002784600000000, 0.0002313800000000 ] - [ -0.0005619700000000, -0.0010121700000000, 0.0002309000000000 ] - [ 0.0032756700000000, 0.0012805900000000, 0.0004511400000000 ] - [ -0.0004184500000000, 0.0011596400000000, -0.0000028800000000 ] - [ 0.0001592000000000, 0.0014163900000000, 0.0027911100000000 ] - [ -0.0002339500000000, 0.0003158000000000, 0.0002896600000000 ] - [ -0.0001585500000000, -0.0006315300000000, 0.0003221500000000 ] - [ -0.0000622800000000, 0.0001812700000000, -0.0002180600000000 ] - [ -0.0007337100000000, 0.0000828400000000, -0.0004766800000000 ] - [ 0.0008513500000000, 0.0001549300000000, -0.0007676500000000 ] - [ -0.0003608000000000, 0.0001995200000000, -0.0004548400000000 ] - [ 0.0007661100000000, 0.0008694400000000, 0.0000721500000000 ] - [ -0.0013918300000000, -0.0000211400000000, 0.0001059400000000 ] - [ -0.0001308100000000, -0.0044221500000000, -0.0030699300000000 ] - [ -0.0241344700000000, 0.0543790000000000, -0.0413946200000000 ] - [ -0.0000345800000000, 0.0021147500000000, -0.0020469100000000 ] - [ 0.0002335100000000, 0.0020941500000000, 0.0018131700000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ -0.0000899300000000, -0.0006268500000000, 0.0000313200000000 ] - [ -0.0006040000000000, 0.0009827400000000, 0.0002093400000000 ] - [ -0.0000165800000000, 0.0003663700000000, -0.0000677100000000 ] - [ -0.0005925700000000, -0.0000973200000000, -0.0000835700000000 ] - [ -0.0008101700000000, 0.0002835000000000, 0.0000915600000000 ] - [ 0.0006948600000000, 0.0005324900000000, -0.0001851400000000 ] - [ -0.0002169700000000, -0.0010244200000000, 0.0006655300000000 ] - [ -0.0006059900000000, 0.0003805300000000, 0.0007925700000000 ] - [ 0.0000836100000000, -0.0001937500000000, 0.0006877100000000 ] - [ -0.0005735800000000, -0.0006696100000000, -0.0007670400000000 ] - [ -0.0007303000000000, -0.0001084200000000, -0.0006397900000000 ] - [ 0.0005594600000000, -0.0000511600000000, -0.0007453600000000 ] - [ 0.0040323400000000, -0.0000083100000000, -0.0046721400000000 ] - [ 0.0024929600000000, -0.0018470900000000, 0.0024554900000000 ] - [ 0.0034405900000000, 0.0020379800000000, 0.0003806200000000 ] - [ 0.0021876800000000, -0.0020758800000000, 0.0002720800000000 ] - [ 0.0072115100000000, -0.0012979600000000, 0.0005251600000000 ] - [ 0.0037671600000000, 0.0023953900000000, -0.0003506000000000 ] - [ 0.0022844800000000, -0.0025269300000000, -0.0004445800000000 ] - [ 0.0064581000000000, -0.0011563000000000, -0.0003788600000000 ] - [ 0.0017125600000000, 0.0007984100000000, 0.0022590200000000 ] - [ 0.0018468300000000, -0.0013590700000000, 0.0023384900000000 ] - [ 0.0047452800000000, 0.0003079300000000, -0.0047436400000000 ] - [ 0.0018095200000000, 0.0015915400000000, 0.0023621900000000 ] - [ -0.0000853000000000, 0.0000583000000000, -0.0000744900000000 ] - [ 0.0001674500000000, -0.0000853200000000, -0.0000292400000000 ] - [ -0.0011606000000000, -0.0004633600000000, 0.0003435600000000 ] - [ -0.0016757000000000, 0.0003122000000000, -0.0022633100000000 ] - [ -0.0000845900000000, 0.0007312700000000, 0.0010566100000000 ] - [ 0.0005547300000000, -0.0006367000000000, 0.0010760900000000 ] - [ 0.0000658400000000, 0.0001816700000000, 0.0007316000000000 ] - [ -0.0001519300000000, -0.0000746800000000, 0.0006407100000000 ] - [ -0.0009763000000000, 0.0000277900000000, 0.0006709700000000 ] - [ -0.0003468600000000, -0.0013808100000000, -0.0029765100000000 ] - [ 0.0002039600000000, 0.0008637600000000, 0.0006829000000000 ] - [ 0.0026001200000000, -0.0005233200000000, 0.0000545900000000 ] - [ -0.0007902600000000, -0.0000827700000000, 0.0003495100000000 ] - [ 0.0003018500000000, -0.0003758100000000, 0.0001741800000000 ] - [ -0.0005630100000000, -0.0002469000000000, 0.0002027700000000 ] - [ -0.0000300100000000, 0.0000400700000000, 0.0003151600000000 ] - [ 0.0000149300000000, 0.0001241600000000, 0.0004450300000000 ] - [ 0.0002390400000000, 0.0002525300000000, -0.0004568600000000 ] - [ -0.0004730400000000, -0.0000486600000000, -0.0001490600000000 ] - [ -0.0004202500000000, -0.0002989200000000, -0.0004822000000000 ] - [ -0.0000255200000000, -0.0002746100000000, -0.0000704000000000 ] - [ -0.0010766600000000, 0.0009465800000000, -0.0006467900000000 ] - [ -0.0004882600000000, -0.0000797700000000, 0.0004727200000000 ] - [ -0.0003561700000000, 0.0000251000000000, -0.0001559500000000 ] - [ -0.0011860100000000, -0.0002338200000000, -0.0021759000000000 ] - [ 0.0001474400000000, 0.0014244800000000, 0.0011446400000000 ] - [ -0.0001552800000000, -0.0007777900000000, 0.0011624300000000 ] - [ -0.0005845000000000, 0.0006019500000000, -0.0002326400000000 ] - [ -0.0000548200000000, -0.0007839400000000, -0.0001899800000000 ] - [ -0.0004456900000000, -0.0003138700000000, 0.0001864900000000 ] - [ 0.0000182300000000, -0.0017285500000000, -0.0014744900000000 ] - [ 0.0003434500000000, 0.0013726700000000, 0.0021745500000000 ] - [ 0.0021391700000000, -0.0006719500000000, 0.0015389300000000 ] - [ -0.0002951200000000, 0.0005236200000000, -0.0006289600000000 ] - [ -0.0002700100000000, -0.0005624400000000, -0.0007198400000000 ] - [ -0.0005157200000000, 0.0001780700000000, -0.0006892600000000 ] - [ -0.0012327000000000, -0.0004092500000000, 0.0006295800000000 ] - [ -0.0004101600000000, 0.0004627500000000, -0.0004817500000000 ] - [ -0.0000695900000000, -0.0000008700000000, 0.0002636100000000 ] - [ -0.0005319900000000, 0.0003501200000000, 0.0005694700000000 ] - [ -0.0000453900000000, -0.0004453400000000, 0.0002388800000000 ] - [ -0.0002439000000000, -0.0000020100000000, -0.0004341800000000 ] - [ 0.0000192000000000, -0.0003611400000000, -0.0003215800000000 ] - [ -0.0003552800000000, 0.0002835300000000, -0.0001928700000000 ] - [ -0.0004531800000000, -0.0007694600000000, -0.0003952500000000 ] - [ -0.0003510700000000, 0.0001145900000000, -0.0000754500000000 ] - [ -0.0000511400000000, 0.0002375400000000, 0.0001096300000000 ] - [ 0.0000704900000000, 0.0005385000000000, 0.0000914900000000 ] - [ -0.0011316900000000, -0.0029401400000000, -0.0050711500000000 ] - [ -0.0027824800000000, 0.0024109400000000, -0.0049123500000000 ] - [ 0.0010070600000000, 0.0019451400000000, 0.0126844900000000 ] - [ -0.0012708700000000, -0.0017281200000000, -0.0068441600000000 ] - [ -0.0038297800000000, 0.0017037100000000, -0.0066892000000000 ] - [ 0.0020922100000000, 0.0014221300000000, 0.0108333000000000 ] - [ 0.0001594600000000, 0.0000898200000000, 0.0009496800000000 ] - [ 0.0019508200000000, 0.0009097200000000, 0.0010125500000000 ] - [ 0.0000851600000000, -0.0002329500000000, 0.0007012600000000 ] - [ 0.0015787100000000, -0.0003552400000000, -0.0009382800000000 ] - [ -0.0012330000000000, -0.0007407400000000, -0.0006358100000000 ] - [ 0.0015124000000000, 0.0010662200000000, -0.0011153900000000 ] - [ 0.0016542200000000, -0.0015914300000000, 0.0008550700000000 ] - [ -0.0002039600000000, -0.0000470200000000, 0.0011563100000000 ] - [ 0.0003882200000000, 0.0016108700000000, 0.0006788000000000 ] - [ 0.0000706200000000, 0.0013283500000000, -0.0008246600000000 ] - [ 0.0009100700000000, 0.0002077500000000, -0.0007642300000000 ] - [ 0.0012013700000000, -0.0007769500000000, -0.0010737000000000 ] - [ -0.0328115400000000, 0.0000003700000000, -0.0000036200000000 ] - [ 0.0026476200000000, 0.0002703500000000, -0.0011168400000000 ] - [ 0.0011530000000000, -0.0019764300000000, 0.0005571000000000 ] - [ -0.0011496100000000, 0.0016009000000000, 0.0001787000000000 ] - [ 0.0029652000000000, 0.0013012200000000, -0.0008706600000000 ] - [ 0.0001236800000000, -0.0022216600000000, 0.0008125000000000 ] - [ -0.0004020000000000, 0.0008406500000000, 0.0004388500000000 ] - [ 0.0002101200000000, 0.0000008200000000, -0.0000028600000000 ] - [ 0.0001024300000000, -0.0000457300000000, 0.0000123300000000 ] - [ 0.0010438700000000, -0.0001153400000000, -0.0001272000000000 ] - [ -0.0005956900000000, 0.0002525000000000, -0.0002580200000000 ] - [ 0.0002637700000000, 0.0001406700000000, 0.0000963500000000 ] - [ -0.0004819000000000, 0.0002553400000000, 0.0001176900000000 ] - [ 0.0010984800000000, -0.0003037500000000, 0.0001573600000000 ] - [ 0.0002107000000000, -0.0000006400000000, 0.0000028900000000 ] - [ -0.0000298000000000, -0.0008815500000000, -0.0001507600000000 ] - [ 0.0005493300000000, 0.0005115600000000, -0.0001305700000000 ] - [ 0.0003583700000000, 0.0004606900000000, -0.0000904300000000 ] - [ 0.0003961000000000, 0.0009752000000000, 0.0002603200000000 ] - [ 0.0000112500000000, -0.0003734900000000, 0.0001220500000000 ] - [ 0.0001444900000000, -0.0005137200000000, -0.0000087300000000 ] - [ -0.0104912600000000, 0.0015564600000000, 0.0000007900000000 ] - [ 0.0012527600000000, -0.0003282100000000, -0.0000107300000000 ] - [ 0.0012553600000000, -0.0003412300000000, 0.0000091300000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002963000000000, -0.0002854200000000, 0.0002232600000000 ] - [ 0.0000990300000000, 0.0003993100000000, 0.0002232600000000 ] - [ -0.0003953300000000, -0.0001138900000000, 0.0002232600000000 ] - [ -0.0001939900000000, 0.0002569700000000, 0.0000975500000000 ] - [ -0.0001255500000000, -0.0002964800000000, 0.0000975500000000 ] - [ 0.0003195300000000, 0.0000395100000000, 0.0000975500000000 ] - [ 0.0001724900000000, -0.0002398300000000, 0.0008714100000000 ] - [ 0.0001214600000000, 0.0002693000000000, 0.0008714100000000 ] - [ -0.0002939500000000, -0.0000294700000000, 0.0008714100000000 ] - [ -0.0001790200000000, 0.0001132400000000, -0.0005712300000000 ] - [ -0.0000085500000000, -0.0002116600000000, -0.0005712300000000 ] - [ 0.0001875800000000, 0.0000984200000000, -0.0005712300000000 ] - [ 0.0010996500000000, -0.0003049300000000, -0.0034048700000000 ] - [ -0.0002857500000000, 0.0011047900000000, -0.0034048700000000 ] - [ -0.0021448300000000, -0.0024989700000000, 0.0014806000000000 ] - [ -0.0010917600000000, 0.0031069700000000, 0.0014806000000000 ] - [ 0.0032365900000000, -0.0006079900000000, 0.0014806000000000 ] - [ -0.0017990100000000, -0.0021463800000000, 0.0007773800000000 ] - [ -0.0009593200000000, 0.0026311800000000, 0.0007773800000000 ] - [ 0.0027583200000000, -0.0004847900000000, 0.0007773800000000 ] - [ -0.0008973500000000, -0.0015843400000000, -0.0034760200000000 ] - [ -0.0009234100000000, 0.0015693000000000, -0.0034760200000000 ] - [ 0.0018207600000000, 0.0000150400000000, -0.0034760200000000 ] - [ -0.0008139000000000, -0.0007998700000000, -0.0034048700000000 ] - [ 0.0001142300000000, -0.0002174700000000, -0.0000369900000000 ] - [ 0.0001312200000000, 0.0002076700000000, -0.0000369900000000 ] - [ -0.0002454600000000, 0.0000098100000000, -0.0000369900000000 ] - [ -0.0012519400000000, 0.0005904700000000, -0.0011004700000000 ] - [ 0.0001146100000000, -0.0013794500000000, -0.0011004700000000 ] - [ 0.0011373300000000, 0.0007889800000000, -0.0011004700000000 ] - [ 0.0001274600000000, -0.0001997000000000, 0.0006214200000000 ] - [ 0.0001092100000000, 0.0002102300000000, 0.0006214200000000 ] - [ -0.0002366700000000, -0.0000105400000000, 0.0006214200000000 ] - [ -0.0008942400000000, -0.0003758000000000, -0.0018484100000000 ] - [ 0.0007725700000000, -0.0005865400000000, -0.0018484100000000 ] - [ 0.0001216700000000, 0.0009623400000000, -0.0018484100000000 ] - [ -0.0004148600000000, -0.0001507100000000, 0.0001093200000000 ] - [ 0.0003379500000000, -0.0002839300000000, 0.0001093200000000 ] - [ -0.0002080400000000, -0.0000787100000000, 0.0001663200000000 ] - [ 0.0000358600000000, 0.0002195200000000, 0.0001663200000000 ] - [ 0.0001721800000000, -0.0001408100000000, 0.0001663200000000 ] - [ 0.0001577400000000, 0.0001123400000000, -0.0002558000000000 ] - [ 0.0000184200000000, -0.0001927700000000, -0.0002558000000000 ] - [ -0.0001761500000000, 0.0000804400000000, -0.0002558000000000 ] - [ -0.0000371300000000, -0.0003191300000000, 0.0000200600000000 ] - [ -0.0002578100000000, 0.0001917200000000, 0.0000200600000000 ] - [ 0.0002949400000000, 0.0001274100000000, 0.0000200600000000 ] - [ 0.0000769100000000, 0.0004346400000000, 0.0001093200000000 ] - [ -0.0007727800000000, 0.0000308000000000, -0.0010075500000000 ] - [ 0.0003597200000000, -0.0006846500000000, -0.0010075500000000 ] - [ 0.0004130600000000, 0.0006538500000000, -0.0010075500000000 ] - [ -0.0003646300000000, 0.0003391000000000, -0.0002064600000000 ] - [ -0.0001113600000000, -0.0004853300000000, -0.0002064600000000 ] - [ 0.0004759900000000, 0.0001462200000000, -0.0002064600000000 ] - [ -0.0005320100000000, -0.0007283900000000, -0.0003572800000000 ] - [ 0.0008968100000000, -0.0000965400000000, -0.0003572800000000 ] - [ -0.0003648000000000, 0.0008249300000000, -0.0003572800000000 ] - [ -0.0002244000000000, 0.0001433700000000, -0.0007492900000000 ] - [ -0.0000119600000000, -0.0002660200000000, -0.0007492900000000 ] - [ 0.0002363600000000, 0.0001226500000000, -0.0007492900000000 ] - [ -0.0004102800000000, -0.0001993400000000, 0.0001437800000000 ] - [ 0.0003777700000000, -0.0002556400000000, 0.0001437800000000 ] - [ -0.0001524200000000, -0.0001374700000000, 0.0004573200000000 ] - [ -0.0000428400000000, 0.0002007400000000, 0.0004573200000000 ] - [ 0.0001952600000000, -0.0000632700000000, 0.0004573200000000 ] - [ 0.0001109900000000, 0.0001635800000000, -0.0004641900000000 ] - [ 0.0000861700000000, -0.0001779100000000, -0.0004641900000000 ] - [ -0.0001971600000000, 0.0000143300000000, -0.0004641900000000 ] - [ 0.0000015000000000, -0.0003245700000000, -0.0000938900000000 ] - [ -0.0002818400000000, 0.0001609900000000, -0.0000938900000000 ] - [ 0.0002803400000000, 0.0001635800000000, -0.0000938900000000 ] - [ 0.0000325100000000, 0.0004549800000000, 0.0001437800000000 ] - [ -0.0021416100000000, 0.0023961200000000, 0.0066331800000000 ] - [ -0.0010043000000000, -0.0030527400000000, 0.0066331800000000 ] - [ 0.0031459000000000, 0.0006566300000000, 0.0066331800000000 ] - [ -0.0022548000000000, 0.0036097200000000, 0.0048501500000000 ] - [ -0.0019987100000000, -0.0037575700000000, 0.0048501500000000 ] - [ 0.0042535100000000, 0.0001478500000000, 0.0048501500000000 ] - [ -0.0000756800000000, -0.0005025100000000, 0.0011243600000000 ] - [ 0.0004730200000000, 0.0001857200000000, 0.0011243600000000 ] - [ -0.0003973500000000, 0.0003167900000000, 0.0011243600000000 ] - [ -0.0001635500000000, 0.0005258900000000, -0.0011465600000000 ] - [ -0.0003736600000000, -0.0004045800000000, -0.0011465600000000 ] - [ 0.0005372100000000, -0.0001213100000000, -0.0011465600000000 ] - [ -0.0000393700000000, -0.0007402100000000, 0.0006792900000000 ] - [ 0.0006607200000000, 0.0003360100000000, 0.0006792900000000 ] - [ -0.0006213500000000, 0.0004042000000000, 0.0006792900000000 ] - [ -0.0002064400000000, 0.0007697500000000, -0.0006844600000000 ] - [ -0.0005634000000000, -0.0005636500000000, -0.0006844600000000 ] - [ 0.0007698400000000, -0.0002060900000000, -0.0006844600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0200136900000000 ] - [ -0.0011337000000000, -0.0006727900000000, -0.0007702200000000 ] - [ 0.0011495100000000, -0.0006454200000000, -0.0007702200000000 ] - [ -0.0000158100000000, 0.0013182100000000, -0.0007702200000000 ] - [ -0.0008210200000000, 0.0003681300000000, -0.0005375000000000 ] - [ 0.0000917000000000, -0.0008950900000000, -0.0005375000000000 ] - [ 0.0007293200000000, 0.0005269600000000, -0.0005375000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000152100000000 ] - [ -0.0001526900000000, -0.0003638600000000, 0.0002204400000000 ] - [ 0.0003914600000000, 0.0000496900000000, 0.0002204400000000 ] - [ -0.0002387700000000, 0.0003141700000000, 0.0002204400000000 ] - [ 0.0000343500000000, 0.0006724600000000, 0.0000569600000000 ] - [ -0.0005995400000000, -0.0003064900000000, 0.0000569600000000 ] - [ 0.0005652000000000, -0.0003659800000000, 0.0000569600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000212900000000 ] - [ -0.0002825100000000, -0.0003693000000000, -0.0001585200000000 ] - [ 0.0004610800000000, -0.0000600100000000, -0.0001585200000000 ] - [ -0.0001785700000000, 0.0004293100000000, -0.0001585200000000 ] - [ 0.0001631100000000, 0.0006762900000000, 0.0004387500000000 ] - [ -0.0006672400000000, -0.0001968900000000, 0.0004387500000000 ] - [ 0.0005041300000000, -0.0004794000000000, 0.0004387500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0140328200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001894100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001717200000000 ]- atom: 92 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ -0.0001292800000000, -0.0002708800000000, 0.0000204600000000 ] - [ 0.0027682900000000, 0.0009193400000000, 0.0017797900000000 ] - [ -0.0004188200000000, 0.0003888800000000, 0.0000790500000000 ] - [ 0.0021887100000000, -0.0008596400000000, 0.0006694900000000 ] - [ -0.0007694300000000, -0.0003093200000000, -0.0001507500000000 ] - [ 0.0001095300000000, -0.0006156900000000, -0.0000003900000000 ] - [ -0.0001574200000000, -0.0000785100000000, 0.0007154300000000 ] - [ 0.0014677400000000, 0.0025078500000000, 0.0009909100000000 ] - [ -0.0007356700000000, 0.0006230800000000, 0.0008140200000000 ] - [ 0.0036699300000000, 0.0015779300000000, 0.0021071700000000 ] - [ -0.0010603800000000, -0.0005902700000000, -0.0007560200000000 ] - [ 0.0004227500000000, -0.0004836700000000, -0.0008052100000000 ] - [ -0.0021261500000000, -0.0005057800000000, 0.0008949700000000 ] - [ -0.0002276400000000, -0.0005258300000000, -0.0005949800000000 ] - [ 0.0043542000000000, -0.0008636000000000, -0.0020151900000000 ] - [ -0.0005598800000000, -0.0012494100000000, -0.0002123600000000 ] - [ -0.0006593400000000, -0.0002522300000000, 0.0002174200000000 ] - [ -0.0001851000000000, -0.0004331400000000, -0.0002618000000000 ] - [ -0.0007066200000000, 0.0001488400000000, 0.0000531800000000 ] - [ 0.0020156700000000, 0.0007138400000000, 0.0011357600000000 ] - [ -0.0007739800000000, -0.0017478200000000, -0.0010967400000000 ] - [ -0.0013886500000000, 0.0011007800000000, -0.0009208400000000 ] - [ 0.0004179600000000, 0.0001702300000000, 0.0006062700000000 ] - [ -0.0021262900000000, -0.0010547300000000, -0.0033623600000000 ] - [ -0.0005507300000000, -0.0001721600000000, 0.0000013900000000 ] - [ 0.0002916300000000, -0.0002897300000000, 0.0000156600000000 ] - [ 0.0018139500000000, -0.0011799700000000, -0.0020366200000000 ] - [ -0.0015549000000000, 0.0003865000000000, -0.0002757500000000 ] - [ -0.0000632700000000, -0.0023356600000000, -0.0008135600000000 ] - [ 0.0008576500000000, 0.0021112000000000, -0.0022643800000000 ] - [ -0.0000664000000000, -0.0005322500000000, 0.0007788600000000 ] - [ 0.0004378800000000, 0.0000439100000000, 0.0007904000000000 ] - [ -0.0020727700000000, -0.0004560200000000, 0.0012372700000000 ] - [ -0.0007061700000000, -0.0002565800000000, -0.0007190300000000 ] - [ 0.0012357300000000, 0.0007135200000000, 0.0004323900000000 ] - [ -0.0020633800000000, 0.0015152100000000, -0.0021427000000000 ] - [ 0.0001796100000000, 0.0001032100000000, -0.0002824900000000 ] - [ -0.0001814200000000, 0.0006169700000000, -0.0005456500000000 ] - [ -0.0004945000000000, 0.0000698300000000, 0.0003127600000000 ] - [ -0.0000161500000000, 0.0005648600000000, 0.0000542600000000 ] - [ 0.0004388800000000, 0.0000676700000000, 0.0003488200000000 ] - [ 0.0000246200000000, 0.0005306800000000, -0.0003257600000000 ] - [ -0.0005667800000000, 0.0016580300000000, 0.0001274000000000 ] - [ -0.0003349500000000, 0.0001904500000000, -0.0002627400000000 ] - [ 0.0001439200000000, 0.0006732700000000, 0.0005573700000000 ] - [ -0.0020766500000000, 0.0031721400000000, -0.0017689400000000 ] - [ -0.0001818300000000, 0.0003247800000000, 0.0001744400000000 ] - [ -0.0000647200000000, 0.0007613700000000, 0.0002035400000000 ] - [ 0.0030124100000000, -0.0004225600000000, 0.0012789600000000 ] - [ -0.0004598700000000, 0.0009950300000000, 0.0002205800000000 ] - [ -0.0009123500000000, -0.0008651600000000, 0.0002259800000000 ] - [ 0.0001690700000000, 0.0001832300000000, -0.0000379300000000 ] - [ -0.0000865200000000, 0.0002567800000000, -0.0000597900000000 ] - [ -0.0000824000000000, 0.0000852800000000, -0.0000091000000000 ] - [ 0.0010294400000000, 0.0005721000000000, 0.0018473100000000 ] - [ -0.0009674200000000, 0.0000868100000000, 0.0007733800000000 ] - [ -0.0001664100000000, -0.0006439300000000, 0.0007027200000000 ] - [ -0.0001027300000000, 0.0004349700000000, -0.0007170400000000 ] - [ -0.0000202100000000, -0.0000348300000000, -0.0007763400000000 ] - [ -0.0003359600000000, 0.0005158800000000, -0.0007140900000000 ] - [ -0.0007768600000000, -0.0012271600000000, 0.0004092200000000 ] - [ -0.0006017800000000, -0.0003803200000000, -0.0003181800000000 ] - [ -0.0002564800000000, -0.0004834600000000, 0.0001990100000000 ] - [ -0.0006151000000000, 0.0001102500000000, 0.0003865300000000 ] - [ 0.0004673500000000, -0.0016517800000000, -0.0003797200000000 ] - [ -0.0002385200000000, -0.0014488000000000, 0.0014010600000000 ] - [ 0.0001151900000000, -0.0005446100000000, -0.0001534800000000 ] - [ -0.0006069100000000, -0.0000456700000000, -0.0002146700000000 ] - [ -0.0020275400000000, -0.0033040000000000, -0.0009952600000000 ] - [ 0.0002073200000000, -0.0009589300000000, 0.0006740200000000 ] - [ -0.0009942600000000, -0.0002226500000000, 0.0006879000000000 ] - [ -0.0005970300000000, -0.0010307300000000, -0.0008849400000000 ] - [ 0.0020161900000000, 0.0040437200000000, 0.0032784100000000 ] - [ 0.0059212100000000, -0.0046634000000000, 0.0097984000000000 ] - [ 0.0020243300000000, 0.0010385600000000, 0.0006433300000000 ] - [ 0.0021229400000000, -0.0002076900000000, -0.0009402900000000 ] - [ -0.0000342100000000, 0.0016312800000000, -0.0005950400000000 ] - [ -0.0031855500000000, -0.0013119800000000, -0.0059561600000000 ] - [ 0.0004179900000000, -0.0016261100000000, 0.0014770700000000 ] - [ 0.0015852200000000, -0.0001074700000000, 0.0007429000000000 ] - [ -0.0014412100000000, -0.0001060000000000, 0.0010346400000000 ] - [ 0.0018136900000000, -0.0083569100000000, -0.0009289200000000 ] - [ 0.0000795600000000, -0.0019124600000000, -0.0013765400000000 ] - [ 0.0013262200000000, -0.0004090900000000, -0.0011444800000000 ] - [ 0.0020318900000000, -0.0004955900000000, 0.0013137700000000 ] - [ 0.0006704200000000, 0.0021071400000000, 0.0015446800000000 ] - [ -0.0030799200000000, 0.0067776000000000, 0.0012899300000000 ] - [ -0.0010343400000000, 0.0018574000000000, -0.0015081900000000 ] - [ 0.0050354500000000, 0.0046775400000000, -0.0046528100000000 ] - [ 0.0022480100000000, 0.0003440300000000, -0.0014194700000000 ] - [ 0.0028186200000000, 0.0008524600000000, -0.0009832500000000 ] - [ -0.0259816600000000, -0.0016953900000000, -0.0029314800000000 ] - [ 0.0014219000000000, -0.0002169300000000, -0.0002693200000000 ] - [ -0.0000080400000000, 0.0010416800000000, -0.0001686500000000 ] - [ 0.0008676100000000, 0.0005472600000000, 0.0001522200000000 ] - [ -0.0013325800000000, 0.0008500600000000, -0.0000623300000000 ] - [ 0.0003940700000000, -0.0018510200000000, -0.0006066300000000 ] - [ 0.0001165600000000, -0.0004313600000000, -0.0001276900000000 ] - [ 0.0001926400000000, -0.0003224600000000, -0.0001557300000000 ] - [ -0.0007026700000000, -0.0006392300000000, -0.0010462600000000 ] - [ -0.0000174100000000, -0.0002408500000000, 0.0000189500000000 ] - [ -0.0001553700000000, 0.0006209900000000, -0.0000565400000000 ] - [ -0.0009504300000000, -0.0006912000000000, -0.0000377500000000 ] - [ 0.0015840900000000, -0.0007705900000000, -0.0000229300000000 ] - [ 0.0002504100000000, 0.0004044400000000, 0.0000087200000000 ] - [ 0.0001926000000000, -0.0005989300000000, -0.0000689000000000 ] - [ 0.0004948200000000, 0.0005365300000000, -0.0000411500000000 ] - [ 0.0001747400000000, 0.0001292100000000, 0.0017847100000000 ] - [ -0.0010946000000000, 0.0003152400000000, 0.0003055500000000 ] - [ 0.0003019700000000, -0.0002368800000000, 0.0000456600000000 ] - [ 0.0003604600000000, 0.0002031200000000, 0.0002284300000000 ] - [ 0.0038863700000000, 0.0015799600000000, 0.0027964100000000 ] - [ 0.0004307300000000, -0.0028552700000000, 0.0011071700000000 ] - [ 0.0032655000000000, 0.0036213500000000, 0.0004792100000000 ]- atom: 92 displacement: [ -0.0100000000000000, -0.0000000000391297, 0.0000000000000000 ] forces: - [ 0.0006332400000000, -0.0002654500000000, 0.0000974500000000 ] - [ -0.0026686200000000, -0.0000719300000000, -0.0017241500000000 ] - [ -0.0002987200000000, -0.0005496900000000, 0.0000399400000000 ] - [ -0.0026933800000000, 0.0013899900000000, -0.0007911100000000 ] - [ 0.0005608600000000, -0.0003971200000000, 0.0000296300000000 ] - [ 0.0006102500000000, 0.0007781000000000, -0.0001209500000000 ] - [ 0.0005137300000000, -0.0002723100000000, 0.0007227300000000 ] - [ -0.0013512400000000, -0.0020227400000000, 0.0004465200000000 ] - [ 0.0002568600000000, -0.0007612800000000, 0.0006233300000000 ] - [ -0.0040598500000000, -0.0013361200000000, -0.0036282500000000 ] - [ 0.0009339800000000, 0.0001015400000000, -0.0006822700000000 ] - [ 0.0000541700000000, 0.0006224400000000, -0.0006339500000000 ] - [ 0.0014251500000000, 0.0001879300000000, -0.0008291200000000 ] - [ 0.0008752400000000, 0.0000584100000000, 0.0006813500000000 ] - [ -0.0043301800000000, 0.0004457500000000, 0.0027061000000000 ] - [ 0.0005002900000000, 0.0016251500000000, 0.0008559700000000 ] - [ 0.0010187000000000, 0.0001186100000000, 0.0004328600000000 ] - [ 0.0004795400000000, 0.0006772800000000, -0.0003839700000000 ] - [ 0.0007743500000000, -0.0005302800000000, -0.0007031800000000 ] - [ -0.0023480300000000, -0.0005661700000000, -0.0018469900000000 ] - [ 0.0006923400000000, 0.0009820300000000, 0.0010251400000000 ] - [ 0.0007544500000000, -0.0006408100000000, 0.0008386000000000 ] - [ 0.0002973700000000, 0.0001471800000000, -0.0006903400000000 ] - [ 0.0021948500000000, 0.0018109300000000, 0.0034058100000000 ] - [ 0.0010500600000000, -0.0003806400000000, 0.0001611200000000 ] - [ -0.0000632300000000, 0.0009921500000000, 0.0001485300000000 ] - [ -0.0026789100000000, 0.0010123200000000, 0.0023751100000000 ] - [ 0.0010590800000000, 0.0001649800000000, 0.0001759000000000 ] - [ -0.0001572300000000, 0.0016424900000000, 0.0007093300000000 ] - [ -0.0001264900000000, -0.0019539800000000, 0.0021491600000000 ] - [ 0.0004242000000000, 0.0001905900000000, 0.0005870100000000 ] - [ -0.0003176600000000, 0.0004410600000000, 0.0005761300000000 ] - [ 0.0016031500000000, 0.0003069200000000, 0.0001249300000000 ] - [ 0.0003441300000000, 0.0006126100000000, -0.0007745000000000 ] - [ -0.0013421700000000, -0.0011529500000000, -0.0018938500000000 ] - [ 0.0025257300000000, -0.0013657700000000, 0.0006558300000000 ] - [ -0.0008820100000000, -0.0004215600000000, 0.0004934100000000 ] - [ 0.0008135500000000, -0.0010754000000000, 0.0007649300000000 ] - [ 0.0001773800000000, -0.0003029200000000, 0.0003138500000000 ] - [ -0.0000257500000000, -0.0001694800000000, 0.0005728900000000 ] - [ -0.0000782200000000, -0.0002286800000000, 0.0002811500000000 ] - [ 0.0002808700000000, -0.0002862200000000, -0.0003853700000000 ] - [ 0.0006155100000000, -0.0020548500000000, -0.0008331300000000 ] - [ -0.0000296300000000, -0.0000395500000000, -0.0004484400000000 ] - [ -0.0002203400000000, -0.0014479900000000, -0.0006860400000000 ] - [ 0.0014190500000000, -0.0027034300000000, 0.0016279100000000 ] - [ 0.0008886000000000, 0.0000042700000000, -0.0003018600000000 ] - [ 0.0001430100000000, -0.0000002400000000, 0.0000052100000000 ] - [ -0.0025126900000000, -0.0001296800000000, -0.0011806200000000 ] - [ 0.0006905000000000, -0.0002936900000000, -0.0001172200000000 ] - [ 0.0001904200000000, 0.0007190800000000, -0.0001255400000000 ] - [ -0.0006716100000000, 0.0003698000000000, -0.0001244200000000 ] - [ -0.0001411300000000, -0.0009593000000000, -0.0001042500000000 ] - [ 0.0008068800000000, 0.0000640500000000, -0.0001530700000000 ] - [ -0.0006624700000000, -0.0009305900000000, -0.0003567600000000 ] - [ 0.0010945600000000, 0.0004042200000000, 0.0007202500000000 ] - [ -0.0002922300000000, 0.0004934100000000, 0.0007892100000000 ] - [ -0.0002561500000000, -0.0000921200000000, -0.0006482000000000 ] - [ -0.0000976300000000, -0.0004494800000000, -0.0005896300000000 ] - [ 0.0007950700000000, -0.0003658800000000, -0.0006502900000000 ] - [ 0.0000550500000000, 0.0008952100000000, -0.0002712700000000 ] - [ 0.0012515200000000, -0.0000706100000000, 0.0004539700000000 ] - [ -0.0000504300000000, 0.0002428300000000, 0.0005059800000000 ] - [ 0.0005650800000000, 0.0002810400000000, 0.0003203200000000 ] - [ -0.0001044600000000, 0.0014882500000000, 0.0010796800000000 ] - [ 0.0005529000000000, 0.0016770600000000, -0.0020260800000000 ] - [ -0.0000747000000000, 0.0001497200000000, -0.0004720000000000 ] - [ 0.0002463000000000, 0.0002088800000000, -0.0004110600000000 ] - [ 0.0019505300000000, 0.0025485100000000, 0.0007818500000000 ] - [ -0.0008413500000000, 0.0014189500000000, -0.0008927500000000 ] - [ 0.0016953600000000, 0.0005407300000000, -0.0008965600000000 ] - [ 0.0006746200000000, 0.0018096400000000, 0.0010150800000000 ] - [ -0.0019554100000000, -0.0052812000000000, -0.0014413900000000 ] - [ -0.0048329600000000, 0.0053256000000000, -0.0079432500000000 ] - [ -0.0031454100000000, -0.0005150900000000, 0.0011794100000000 ] - [ -0.0022285200000000, 0.0014436500000000, -0.0008810600000000 ] - [ -0.0010105500000000, -0.0023355200000000, -0.0012330800000000 ] - [ 0.0042908900000000, 0.0007936900000000, 0.0041615100000000 ] - [ -0.0003188200000000, 0.0003834200000000, 0.0003230500000000 ] - [ -0.0005481900000000, 0.0008179100000000, 0.0010598700000000 ] - [ 0.0003177800000000, 0.0006373200000000, 0.0007628900000000 ] - [ -0.0018866600000000, 0.0095968700000000, -0.0009072100000000 ] - [ -0.0011012900000000, 0.0011998600000000, -0.0004391400000000 ] - [ -0.0001938800000000, -0.0001323500000000, -0.0006726200000000 ] - [ -0.0019490700000000, -0.0007387900000000, 0.0005003700000000 ] - [ 0.0003539900000000, -0.0014009300000000, 0.0002726200000000 ] - [ 0.0019617400000000, -0.0062082800000000, 0.0005190200000000 ] - [ 0.0009344600000000, -0.0006144800000000, -0.0002893300000000 ] - [ -0.0060760600000000, -0.0053849100000000, 0.0028895500000000 ] - [ -0.0011210800000000, -0.0008796900000000, -0.0003795200000000 ] - [ -0.0027939400000000, -0.0008423400000000, 0.0009713900000000 ] - [ 0.0255614500000000, 0.0007799000000000, 0.0026351400000000 ] - [ -0.0003901500000000, 0.0004700900000000, 0.0000104600000000 ] - [ -0.0007289400000000, -0.0002754800000000, -0.0000896600000000 ] - [ -0.0005731100000000, 0.0004730200000000, 0.0001060200000000 ] - [ 0.0002972700000000, -0.0011091000000000, 0.0003237600000000 ] - [ 0.0003390600000000, 0.0010810400000000, 0.0008614700000000 ] - [ -0.0001171200000000, 0.0004322400000000, 0.0001219400000000 ] - [ -0.0004861000000000, -0.0006962700000000, -0.0000942500000000 ] - [ 0.0017415700000000, 0.0008908200000000, 0.0007922900000000 ] - [ -0.0007188500000000, 0.0010040800000000, -0.0002686100000000 ] - [ 0.0004495200000000, 0.0003978600000000, 0.0003037600000000 ] - [ -0.0000824100000000, 0.0004361000000000, 0.0002848100000000 ] - [ -0.0008516700000000, 0.0000092100000000, 0.0002723900000000 ] - [ -0.0002480700000000, -0.0004053200000000, -0.0000023800000000 ] - [ -0.0004859800000000, -0.0004222500000000, -0.0001785300000000 ] - [ 0.0005359600000000, -0.0002797000000000, -0.0002068300000000 ] - [ -0.0009087200000000, 0.0006360800000000, -0.0020443100000000 ] - [ 0.0013871900000000, 0.0007072000000000, -0.0000561200000000 ] - [ -0.0013321900000000, -0.0000188600000000, 0.0002049400000000 ] - [ 0.0003757900000000, -0.0009672700000000, 0.0000216100000000 ] - [ -0.0038872700000000, -0.0015589000000000, -0.0027786200000000 ] - [ -0.0004309900000000, 0.0028595200000000, -0.0011241800000000 ] - [ -0.0032553000000000, -0.0036439700000000, -0.0004651300000000 ]- atom: 92 displacement: [ -0.0050000000375821, 0.0086602540161464, 0.0000000000000000 ] forces: - [ 0.0007592900000000, -0.0005356000000000, 0.0001411400000000 ] - [ -0.0023437700000000, 0.0014369300000000, -0.0021629300000000 ] - [ -0.0002859200000000, -0.0006747000000000, 0.0000461900000000 ] - [ -0.0023503000000000, -0.0013928900000000, -0.0014172600000000 ] - [ 0.0000273700000000, 0.0001870500000000, 0.0000541200000000 ] - [ -0.0001288500000000, -0.0004343700000000, 0.0000858300000000 ] - [ 0.0005666100000000, -0.0003953800000000, 0.0006764900000000 ] - [ 0.0002974600000000, -0.0023262000000000, 0.0006996200000000 ] - [ 0.0007191200000000, -0.0009887000000000, 0.0006296800000000 ] - [ 0.0003007600000000, 0.0019475300000000, 0.0006558900000000 ] - [ 0.0001037500000000, -0.0000180200000000, -0.0008065400000000 ] - [ -0.0000652200000000, -0.0001118700000000, -0.0007053700000000 ] - [ 0.0002285000000000, 0.0003015400000000, -0.0002731000000000 ] - [ -0.0021670800000000, 0.0019413900000000, -0.0021526900000000 ] - [ -0.0031617100000000, 0.0020049700000000, 0.0024891000000000 ] - [ -0.0016596100000000, -0.0000564700000000, 0.0004891800000000 ] - [ 0.0005163200000000, 0.0001950400000000, 0.0004296900000000 ] - [ 0.0001226800000000, 0.0003554400000000, -0.0002301400000000 ] - [ 0.0005026600000000, -0.0001407000000000, -0.0007303300000000 ] - [ -0.0009631300000000, 0.0017546700000000, -0.0004167100000000 ] - [ 0.0001987900000000, 0.0005099900000000, 0.0004787900000000 ] - [ -0.0000859700000000, 0.0004330300000000, -0.0000384900000000 ] - [ -0.0000724000000000, 0.0007367400000000, 0.0003442200000000 ] - [ 0.0022413000000000, 0.0038590400000000, 0.0039838100000000 ] - [ 0.0003656400000000, -0.0004786100000000, 0.0001705600000000 ] - [ 0.0000233900000000, -0.0000367600000000, -0.0000021600000000 ] - [ -0.0014780300000000, 0.0016595900000000, 0.0012579500000000 ] - [ 0.0002813700000000, 0.0003564900000000, 0.0000237300000000 ] - [ -0.0010585800000000, -0.0010626800000000, -0.0004549100000000 ] - [ 0.0020655600000000, -0.0006964800000000, 0.0019186500000000 ] - [ 0.0001229600000000, -0.0006080800000000, 0.0007198100000000 ] - [ -0.0004501000000000, -0.0002731000000000, 0.0008107200000000 ] - [ 0.0000702700000000, 0.0006641300000000, 0.0004615200000000 ] - [ -0.0000546700000000, 0.0005168100000000, -0.0007706500000000 ] - [ -0.0008911500000000, 0.0022831000000000, 0.0011426500000000 ] - [ 0.0027161600000000, -0.0007007400000000, 0.0004801000000000 ] - [ -0.0004463000000000, -0.0005625500000000, 0.0002618600000000 ] - [ 0.0013652100000000, -0.0017458100000000, 0.0012890400000000 ] - [ 0.0001914000000000, -0.0001629700000000, 0.0002787200000000 ] - [ 0.0002375100000000, -0.0003818600000000, 0.0005771600000000 ] - [ 0.0001087200000000, -0.0005354900000000, 0.0000025500000000 ] - [ 0.0004386900000000, -0.0005450100000000, -0.0002798500000000 ] - [ 0.0016001100000000, -0.0021778700000000, -0.0011868500000000 ] - [ 0.0000870400000000, -0.0002543600000000, -0.0005621300000000 ] - [ -0.0001490100000000, -0.0018506800000000, -0.0008301900000000 ] - [ 0.0026980600000000, -0.0039188500000000, 0.0028103700000000 ] - [ 0.0013206600000000, -0.0001336800000000, -0.0004919500000000 ] - [ 0.0003363500000000, 0.0002623500000000, 0.0002945200000000 ] - [ -0.0011713100000000, 0.0006984000000000, -0.0001447500000000 ] - [ 0.0003571600000000, 0.0002266200000000, -0.0000322800000000 ] - [ -0.0003770000000000, 0.0000756900000000, 0.0000687100000000 ] - [ -0.0003620200000000, -0.0000199900000000, -0.0000537300000000 ] - [ 0.0002517900000000, -0.0014393700000000, -0.0002655700000000 ] - [ 0.0008477600000000, 0.0003261300000000, -0.0001892000000000 ] - [ -0.0000941900000000, 0.0017284900000000, 0.0001826300000000 ] - [ 0.0005421500000000, 0.0004535900000000, 0.0006508500000000 ] - [ -0.0006588400000000, 0.0001640200000000, 0.0008579100000000 ] - [ -0.0001642900000000, -0.0005783000000000, -0.0007095900000000 ] - [ 0.0001895200000000, -0.0006092500000000, -0.0005940400000000 ] - [ 0.0008223700000000, 0.0000096100000000, -0.0007019300000000 ] - [ -0.0032241200000000, -0.0006958300000000, 0.0016769100000000 ] - [ -0.0000380600000000, 0.0003953500000000, -0.0002691100000000 ] - [ -0.0003377300000000, -0.0003125100000000, 0.0003381600000000 ] - [ 0.0000219300000000, 0.0004910600000000, 0.0002071700000000 ] - [ -0.0008687600000000, -0.0007954000000000, -0.0008196200000000 ] - [ 0.0002601100000000, 0.0013076700000000, -0.0011213000000000 ] - [ -0.0002434700000000, -0.0003732400000000, -0.0001958700000000 ] - [ -0.0001666800000000, 0.0000000400000000, -0.0002111200000000 ] - [ 0.0001221600000000, 0.0015049300000000, 0.0010099600000000 ] - [ -0.0005775800000000, 0.0002365800000000, -0.0000278900000000 ] - [ -0.0001500000000000, 0.0000960300000000, 0.0003011700000000 ] - [ -0.0004230100000000, -0.0001241900000000, -0.0002117800000000 ] - [ 0.0062981600000000, 0.0012661900000000, 0.0029716600000000 ] - [ -0.0070320500000000, 0.0008820300000000, -0.0075860400000000 ] - [ -0.0015190600000000, -0.0003935300000000, 0.0009067100000000 ] - [ -0.0008857000000000, 0.0006067000000000, -0.0003963900000000 ] - [ -0.0000899300000000, -0.0011444900000000, -0.0012349600000000 ] - [ 0.0025280300000000, -0.0036314100000000, -0.0005952500000000 ] - [ -0.0012136200000000, 0.0012116200000000, 0.0001136500000000 ] - [ -0.0005359800000000, 0.0002232400000000, 0.0009036300000000 ] - [ -0.0002953800000000, 0.0013783800000000, 0.0011046300000000 ] - [ -0.0063826200000000, 0.0115881600000000, -0.0017154100000000 ] - [ -0.0015745700000000, 0.0018849400000000, -0.0004002900000000 ] - [ -0.0006169600000000, 0.0001512200000000, -0.0003990800000000 ] - [ 0.0001465500000000, -0.0016282200000000, 0.0011485900000000 ] - [ 0.0013690600000000, 0.0012921400000000, 0.0009714400000000 ] - [ 0.0053466500000000, 0.0044531800000000, 0.0033003000000000 ] - [ 0.0006761700000000, 0.0013894900000000, -0.0009166500000000 ] - [ -0.0020098800000000, -0.0043991300000000, -0.0004105800000000 ] - [ 0.0005931400000000, 0.0003650300000000, -0.0012573100000000 ] - [ -0.0007257900000000, -0.0013106300000000, 0.0003570700000000 ] - [ 0.0116385700000000, -0.0189891400000000, -0.0040434800000000 ] - [ -0.0000153800000000, 0.0002393100000000, 0.0000138400000000 ] - [ -0.0002000200000000, 0.0004621500000000, -0.0001345800000000 ] - [ -0.0001834300000000, 0.0003520200000000, 0.0001335000000000 ] - [ 0.0005486100000000, 0.0005138600000000, -0.0007211600000000 ] - [ -0.0007144100000000, 0.0007535600000000, 0.0012584300000000 ] - [ -0.0003806200000000, 0.0006235400000000, 0.0001913800000000 ] - [ -0.0003916500000000, -0.0004010100000000, -0.0001238000000000 ] - [ 0.0003163400000000, 0.0006371300000000, 0.0018508000000000 ] - [ -0.0007173800000000, 0.0009787300000000, -0.0003328500000000 ] - [ 0.0003947000000000, 0.0012427900000000, 0.0003053500000000 ] - [ -0.0007432200000000, 0.0011421000000000, -0.0000532300000000 ] - [ -0.0006219400000000, -0.0006256700000000, 0.0003141400000000 ] - [ 0.0002786000000000, -0.0000994000000000, 0.0001353300000000 ] - [ -0.0001518400000000, -0.0002629700000000, -0.0001209500000000 ] - [ 0.0005115100000000, 0.0005333000000000, -0.0000832500000000 ] - [ -0.0007090900000000, -0.0008967100000000, -0.0011602500000000 ] - [ 0.0005935400000000, 0.0006500600000000, -0.0003472200000000 ] - [ -0.0007825900000000, -0.0002942500000000, 0.0001506700000000 ] - [ 0.0006466100000000, -0.0001775900000000, 0.0001938300000000 ] - [ -0.0014878700000000, -0.0048588000000000, -0.0011388800000000 ] - [ -0.0016962500000000, 0.0043307100000000, -0.0018040200000000 ] - [ 0.0024312000000000, -0.0010101300000000, -0.0012863700000000 ]- atom: 92 displacement: [ 0.0050000000375821, -0.0086602540161464, 0.0000000000000000 ] forces: - [ -0.0002440700000000, -0.0000174000000000, -0.0000040500000000 ] - [ 0.0023320100000000, -0.0004697100000000, 0.0021726000000000 ] - [ -0.0004513000000000, 0.0005154100000000, 0.0000916000000000 ] - [ 0.0018706600000000, 0.0019483700000000, 0.0013006300000000 ] - [ -0.0002478000000000, -0.0009095600000000, -0.0001943500000000 ] - [ 0.0008621900000000, 0.0005904700000000, -0.0002222500000000 ] - [ -0.0002138000000000, 0.0000465600000000, 0.0007853300000000 ] - [ -0.0001640000000000, 0.0027942800000000, 0.0007651300000000 ] - [ -0.0012004300000000, 0.0008560600000000, 0.0008323200000000 ] - [ -0.0006751300000000, -0.0016266300000000, -0.0021397800000000 ] - [ -0.0002346700000000, -0.0004676400000000, -0.0006553200000000 ] - [ 0.0005418100000000, 0.0002452500000000, -0.0007563200000000 ] - [ -0.0009033200000000, -0.0006090200000000, 0.0002973500000000 ] - [ 0.0027837100000000, -0.0023890700000000, 0.0021943200000000 ] - [ 0.0031532900000000, -0.0023569300000000, -0.0018466600000000 ] - [ 0.0015991300000000, 0.0004262300000000, 0.0001246400000000 ] - [ -0.0001740300000000, -0.0003271000000000, 0.0001788700000000 ] - [ 0.0001619400000000, -0.0001238700000000, -0.0003741500000000 ] - [ -0.0004437100000000, -0.0002268700000000, 0.0001247600000000 ] - [ 0.0006199100000000, -0.0016291700000000, -0.0001982100000000 ] - [ -0.0002762600000000, -0.0012466400000000, -0.0005066100000000 ] - [ -0.0005256600000000, 0.0000094900000000, -0.0000004600000000 ] - [ 0.0007607900000000, -0.0004299700000000, -0.0003857800000000 ] - [ -0.0021693200000000, -0.0031412200000000, -0.0039746200000000 ] - [ 0.0001411800000000, -0.0000914900000000, 0.0000091400000000 ] - [ 0.0002171400000000, 0.0007534500000000, 0.0001842000000000 ] - [ 0.0007147100000000, -0.0018248900000000, -0.0010562200000000 ] - [ -0.0007847600000000, 0.0002141700000000, -0.0001412000000000 ] - [ 0.0008195300000000, 0.0003534400000000, 0.0003341200000000 ] - [ -0.0013426200000000, 0.0008365500000000, -0.0020504100000000 ] - [ 0.0002293200000000, 0.0002640500000000, 0.0006690000000000 ] - [ 0.0005785100000000, 0.0007567300000000, 0.0005785100000000 ] - [ -0.0005440300000000, -0.0008097500000000, 0.0009284300000000 ] - [ -0.0003011800000000, -0.0001568400000000, -0.0007463500000000 ] - [ 0.0008226900000000, -0.0027039400000000, -0.0026009900000000 ] - [ -0.0022561800000000, 0.0008358100000000, -0.0019890700000000 ] - [ -0.0002317200000000, 0.0002536800000000, -0.0000919000000000 ] - [ -0.0007525200000000, 0.0013020200000000, -0.0011104400000000 ] - [ -0.0004967300000000, -0.0000538300000000, 0.0003075000000000 ] - [ -0.0002711400000000, 0.0007609100000000, 0.0000064400000000 ] - [ 0.0002332200000000, 0.0003758200000000, 0.0005861200000000 ] - [ -0.0001445600000000, 0.0007717000000000, -0.0003884100000000 ] - [ -0.0015429900000000, 0.0017905500000000, 0.0005172000000000 ] - [ -0.0004322700000000, 0.0004040600000000, -0.0001093300000000 ] - [ 0.0000761800000000, 0.0010998400000000, 0.0007431800000000 ] - [ -0.0033208200000000, 0.0043619600000000, -0.0028935100000000 ] - [ -0.0006342000000000, 0.0004525800000000, 0.0004052400000000 ] - [ -0.0002577400000000, 0.0004760900000000, -0.0001238000000000 ] - [ 0.0016725500000000, -0.0012675100000000, 0.0002561400000000 ] - [ -0.0001145200000000, 0.0004887100000000, 0.0001537000000000 ] - [ -0.0003632800000000, -0.0002160400000000, 0.0000487400000000 ] - [ -0.0001514800000000, 0.0005899500000000, -0.0001280500000000 ] - [ -0.0004903000000000, 0.0007229100000000, 0.0000830300000000 ] - [ -0.0001024500000000, -0.0001758700000000, 0.0000074700000000 ] - [ 0.0004540600000000, -0.0020998200000000, 0.0013318600000000 ] - [ -0.0004124200000000, 0.0000308500000000, 0.0008670900000000 ] - [ 0.0001979300000000, -0.0003063000000000, 0.0006579300000000 ] - [ -0.0001902100000000, 0.0009189100000000, -0.0006800200000000 ] - [ -0.0003107600000000, 0.0001290200000000, -0.0007960900000000 ] - [ -0.0003633300000000, 0.0001376900000000, -0.0006865300000000 ] - [ 0.0025472700000000, 0.0003679700000000, -0.0015899600000000 ] - [ 0.0006603000000000, -0.0008338700000000, 0.0003607500000000 ] - [ 0.0000409300000000, 0.0000844400000000, 0.0003285700000000 ] - [ -0.0000673100000000, -0.0001160400000000, 0.0004611300000000 ] - [ 0.0012247000000000, 0.0006311300000000, 0.0014908100000000 ] - [ 0.0000423300000000, -0.0010974200000000, 0.0005420400000000 ] - [ 0.0002790200000000, -0.0000055900000000, -0.0003903400000000 ] - [ -0.0001776900000000, 0.0001586200000000, -0.0003777600000000 ] - [ -0.0002089000000000, -0.0022548800000000, -0.0011820700000000 ] - [ -0.0000293800000000, 0.0001976500000000, -0.0001430500000000 ] - [ 0.0008183100000000, 0.0002098400000000, -0.0004636000000000 ] - [ 0.0004941800000000, 0.0008693500000000, 0.0002959200000000 ] - [ -0.0062011400000000, -0.0025188100000000, -0.0011423400000000 ] - [ 0.0081530300000000, -0.0001594000000000, 0.0094336900000000 ] - [ 0.0003929800000000, 0.0009183300000000, 0.0009216800000000 ] - [ 0.0007814200000000, 0.0006388900000000, -0.0014324600000000 ] - [ -0.0009581200000000, 0.0004333900000000, -0.0005982300000000 ] - [ -0.0014145000000000, 0.0031200300000000, -0.0011920100000000 ] - [ 0.0013096500000000, -0.0024604200000000, 0.0016946800000000 ] - [ 0.0015740700000000, 0.0004797100000000, 0.0009044000000000 ] - [ -0.0008270300000000, -0.0008396700000000, 0.0007022200000000 ] - [ 0.0062341400000000, -0.0102952800000000, -0.0001576700000000 ] - [ 0.0005526400000000, -0.0025947600000000, -0.0014247300000000 ] - [ 0.0017470100000000, -0.0006994200000000, -0.0014259700000000 ] - [ -0.0000575800000000, 0.0003893000000000, 0.0006779700000000 ] - [ -0.0003381900000000, -0.0005778900000000, 0.0008559500000000 ] - [ -0.0065467700000000, -0.0038555200000000, -0.0015037500000000 ] - [ -0.0007843500000000, -0.0001398900000000, -0.0008928300000000 ] - [ 0.0010019300000000, 0.0037138800000000, -0.0014090900000000 ] - [ 0.0005418500000000, -0.0008996500000000, -0.0005515400000000 ] - [ 0.0007190700000000, 0.0013154700000000, -0.0003569200000000 ] - [ -0.0119900000000000, 0.0177788000000000, 0.0038434900000000 ] - [ 0.0010448100000000, 0.0000197300000000, -0.0002754900000000 ] - [ -0.0005400700000000, 0.0002981700000000, -0.0001260800000000 ] - [ 0.0004720300000000, 0.0006667400000000, 0.0001276300000000 ] - [ -0.0015699000000000, -0.0007734200000000, 0.0009790200000000 ] - [ 0.0014597000000000, -0.0015191600000000, -0.0010069900000000 ] - [ 0.0003783800000000, -0.0006211000000000, -0.0001957100000000 ] - [ 0.0001010900000000, -0.0006187800000000, -0.0001283900000000 ] - [ 0.0007146400000000, -0.0003829700000000, -0.0020908200000000 ] - [ -0.0000196800000000, -0.0002178300000000, 0.0000812600000000 ] - [ -0.0001016900000000, -0.0002197900000000, -0.0000540000000000 ] - [ -0.0002861000000000, -0.0014071200000000, 0.0003050300000000 ] - [ 0.0013573200000000, -0.0001386600000000, -0.0000620800000000 ] - [ -0.0002769800000000, 0.0001007500000000, -0.0001297700000000 ] - [ -0.0001358800000000, -0.0007558200000000, -0.0001289900000000 ] - [ 0.0005145200000000, -0.0002741100000000, -0.0001679700000000 ] - [ -0.0000249600000000, 0.0016485800000000, 0.0009098000000000 ] - [ -0.0003084000000000, 0.0003735200000000, 0.0006010800000000 ] - [ -0.0002436800000000, 0.0000340000000000, 0.0001015500000000 ] - [ 0.0000928900000000, -0.0005825100000000, 0.0000583100000000 ] - [ 0.0014808300000000, 0.0048731100000000, 0.0011463900000000 ] - [ 0.0016854000000000, -0.0043172900000000, 0.0017750400000000 ] - [ -0.0024148400000000, 0.0010192000000000, 0.0013104700000000 ]- atom: 92 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002026400000000, -0.0003365500000000, 0.0001126000000000 ] - [ 0.0011515100000000, 0.0002130800000000, 0.0024500900000000 ] - [ -0.0002833300000000, -0.0000080900000000, 0.0000954700000000 ] - [ -0.0000038300000000, -0.0015730100000000, 0.0005411700000000 ] - [ -0.0001792100000000, -0.0003783900000000, 0.0000358000000000 ] - [ 0.0004129000000000, 0.0001859000000000, 0.0000216200000000 ] - [ 0.0001465800000000, -0.0002688600000000, 0.0007898700000000 ] - [ 0.0001871300000000, 0.0012862400000000, 0.0013883600000000 ] - [ -0.0001522800000000, -0.0000816900000000, 0.0008644900000000 ] - [ 0.0027677700000000, 0.0017587500000000, 0.0033856200000000 ] - [ -0.0001386500000000, -0.0003162100000000, -0.0006659400000000 ] - [ 0.0001497300000000, 0.0000565200000000, -0.0006906900000000 ] - [ -0.0003903500000000, -0.0001462800000000, -0.0001558600000000 ] - [ -0.0014893600000000, 0.0006267700000000, -0.0015959000000000 ] - [ -0.0002695000000000, -0.0002255400000000, 0.0015940400000000 ] - [ -0.0015309700000000, -0.0003411900000000, 0.0017294400000000 ] - [ 0.0002203400000000, -0.0000422100000000, 0.0004411100000000 ] - [ 0.0002007600000000, 0.0001444000000000, -0.0003974600000000 ] - [ 0.0003112100000000, -0.0001680900000000, -0.0005453300000000 ] - [ -0.0005095100000000, -0.0008579200000000, -0.0019273200000000 ] - [ -0.0000793300000000, -0.0006188800000000, -0.0005248900000000 ] - [ -0.0004038800000000, 0.0005506700000000, -0.0005192900000000 ] - [ 0.0035378500000000, 0.0006899600000000, -0.0040423900000000 ] - [ -0.0018212100000000, -0.0001908800000000, -0.0009594900000000 ] - [ 0.0002750500000000, -0.0002836900000000, 0.0000990100000000 ] - [ 0.0001200000000000, 0.0004037200000000, 0.0000998100000000 ] - [ -0.0016688800000000, 0.0014653300000000, 0.0035152300000000 ] - [ -0.0002005900000000, 0.0002701300000000, 0.0000007800000000 ] - [ -0.0010452000000000, -0.0018822600000000, -0.0004590000000000 ] - [ -0.0011526100000000, 0.0004236800000000, 0.0001642400000000 ] - [ 0.0001901200000000, -0.0001698900000000, 0.0006940800000000 ] - [ 0.0001385500000000, 0.0004498100000000, 0.0006755900000000 ] - [ 0.0021307500000000, 0.0005961500000000, 0.0001256600000000 ] - [ -0.0002264200000000, 0.0001577000000000, -0.0007164300000000 ] - [ -0.0001987400000000, 0.0017416900000000, 0.0022703800000000 ] - [ -0.0005068700000000, 0.0000364100000000, -0.0004601700000000 ] - [ -0.0001144900000000, -0.0000651600000000, -0.0002159200000000 ] - [ 0.0002116400000000, -0.0001226700000000, -0.0000817400000000 ] - [ -0.0001827600000000, -0.0001552600000000, 0.0001396700000000 ] - [ 0.0000457400000000, 0.0002136300000000, 0.0000981100000000 ] - [ 0.0002083700000000, -0.0003294600000000, -0.0000042800000000 ] - [ 0.0002138100000000, 0.0001272300000000, -0.0002126400000000 ] - [ -0.0004353900000000, 0.0001606200000000, 0.0014274800000000 ] - [ -0.0001913300000000, 0.0000735000000000, -0.0002610100000000 ] - [ 0.0000015300000000, -0.0002116400000000, 0.0000562700000000 ] - [ -0.0010245700000000, 0.0014318400000000, -0.0003918000000000 ] - [ 0.0001645700000000, 0.0001474000000000, 0.0000460000000000 ] - [ -0.0000495300000000, 0.0001254200000000, -0.0001815400000000 ] - [ -0.0003024100000000, 0.0000252800000000, -0.0028126100000000 ] - [ 0.0001510000000000, 0.0003582600000000, -0.0000615600000000 ] - [ -0.0003385600000000, -0.0001321900000000, -0.0000251300000000 ] - [ -0.0002573800000000, 0.0003602200000000, -0.0003052800000000 ] - [ -0.0001196100000000, -0.0004407200000000, -0.0003112200000000 ] - [ 0.0003586000000000, -0.0000053600000000, -0.0001749000000000 ] - [ 0.0006051800000000, -0.0005287600000000, -0.0016489100000000 ] - [ 0.0001275000000000, 0.0003029000000000, 0.0006461000000000 ] - [ -0.0000230700000000, -0.0000473700000000, 0.0006177700000000 ] - [ -0.0001643900000000, 0.0001975900000000, -0.0008222200000000 ] - [ -0.0000822500000000, -0.0002983400000000, -0.0007842000000000 ] - [ 0.0003285600000000, 0.0000566600000000, -0.0010736900000000 ] - [ -0.0030129900000000, -0.0014606100000000, 0.0023746000000000 ] - [ 0.0002828200000000, -0.0004566700000000, 0.0004017100000000 ] - [ -0.0001668500000000, -0.0000944300000000, 0.0003487800000000 ] - [ -0.0003173200000000, 0.0000756700000000, 0.0004280600000000 ] - [ -0.0002426800000000, -0.0016261700000000, -0.0005920000000000 ] - [ 0.0008310600000000, 0.0015913400000000, -0.0022525700000000 ] - [ 0.0000553200000000, -0.0001646500000000, -0.0004006100000000 ] - [ -0.0001329300000000, 0.0001292700000000, -0.0003070200000000 ] - [ 0.0019377300000000, 0.0029867100000000, 0.0016292100000000 ] - [ -0.0002962700000000, 0.0003629100000000, 0.0001947400000000 ] - [ 0.0002689300000000, 0.0002755100000000, 0.0001135600000000 ] - [ 0.0000334700000000, 0.0006516600000000, 0.0003479500000000 ] - [ 0.0061214900000000, 0.0031444800000000, 0.0011259600000000 ] - [ 0.0046546000000000, -0.0003134100000000, -0.0000854500000000 ] - [ -0.0004675600000000, 0.0002253000000000, 0.0006293400000000 ] - [ -0.0001901800000000, 0.0004486800000000, -0.0003639400000000 ] - [ -0.0007951100000000, -0.0001160100000000, -0.0005563600000000 ] - [ -0.0015831500000000, -0.0007148500000000, 0.0105955000000000 ] - [ 0.0000354900000000, -0.0005101800000000, 0.0012566700000000 ] - [ 0.0005031600000000, 0.0006656100000000, 0.0012340700000000 ] - [ -0.0006586300000000, 0.0002655800000000, 0.0015483000000000 ] - [ 0.0015158500000000, -0.0030590400000000, -0.0035842300000000 ] - [ -0.0006806000000000, -0.0005115200000000, -0.0011102500000000 ] - [ 0.0007098700000000, -0.0001484500000000, -0.0010775600000000 ] - [ 0.0003024400000000, -0.0004337200000000, 0.0005575700000000 ] - [ 0.0006597200000000, 0.0002122500000000, 0.0007922200000000 ] - [ 0.0015016100000000, 0.0082598800000000, 0.0003444200000000 ] - [ -0.0002495300000000, 0.0004110700000000, -0.0008525200000000 ] - [ -0.0070328000000000, -0.0068596800000000, 0.0023051600000000 ] - [ 0.0004827600000000, -0.0003187300000000, -0.0008846800000000 ] - [ -0.0009962500000000, -0.0002178600000000, -0.0006503400000000 ] - [ -0.0028061900000000, -0.0067031200000000, -0.0216102500000000 ] - [ 0.0005567400000000, 0.0001080000000000, -0.0002410400000000 ] - [ -0.0002241200000000, 0.0004583900000000, -0.0002406700000000 ] - [ 0.0001683900000000, 0.0005254400000000, 0.0001290200000000 ] - [ -0.0009125300000000, -0.0012047700000000, 0.0001234200000000 ] - [ -0.0004808700000000, 0.0003317400000000, 0.0001234100000000 ] - [ -0.0000275100000000, 0.0000235700000000, -0.0000542400000000 ] - [ -0.0000903300000000, -0.0004722600000000, -0.0000952200000000 ] - [ -0.0003707200000000, 0.0018411800000000, 0.0018188100000000 ] - [ -0.0003262400000000, 0.0002605400000000, -0.0000454800000000 ] - [ -0.0000348000000000, 0.0006124800000000, -0.0000403500000000 ] - [ -0.0005543000000000, -0.0003219300000000, -0.0001838500000000 ] - [ 0.0001898300000000, -0.0000904900000000, -0.0001846700000000 ] - [ 0.0001364100000000, -0.0000763400000000, 0.0003330700000000 ] - [ -0.0001756600000000, -0.0005240000000000, -0.0000936300000000 ] - [ 0.0005769300000000, 0.0003316700000000, -0.0000443300000000 ] - [ 0.0015926400000000, 0.0003041700000000, 0.0018160600000000 ] - [ 0.0003258000000000, 0.0000606700000000, 0.0015472300000000 ] - [ -0.0006849200000000, -0.0001086300000000, 0.0003142600000000 ] - [ 0.0003930400000000, -0.0003016300000000, 0.0003139100000000 ] - [ 0.0000803300000000, 0.0003108900000000, 0.0044107000000000 ] - [ 0.0002702100000000, -0.0005832300000000, 0.0005685300000000 ] - [ 0.0003014700000000, -0.0018931700000000, -0.0032720200000000 ]- atom: 92 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003002500000000, -0.0002172300000000, 0.0000220900000000 ] - [ -0.0009635300000000, 0.0005482300000000, -0.0023137200000000 ] - [ -0.0004477500000000, -0.0001419800000000, 0.0000397100000000 ] - [ -0.0005034200000000, 0.0021277000000000, -0.0006834300000000 ] - [ -0.0000472500000000, -0.0003384600000000, -0.0001766400000000 ] - [ 0.0003191800000000, -0.0000370300000000, -0.0001581500000000 ] - [ 0.0002041500000000, -0.0000894800000000, 0.0006784000000000 ] - [ -0.0000546700000000, -0.0007928300000000, 0.0000802800000000 ] - [ -0.0003301500000000, -0.0000494900000000, 0.0006029200000000 ] - [ -0.0032280700000000, -0.0015554900000000, -0.0049422100000000 ] - [ 0.0000020100000000, -0.0001730100000000, -0.0008046500000000 ] - [ 0.0003334700000000, 0.0000730800000000, -0.0007783800000000 ] - [ -0.0002798200000000, -0.0001467200000000, 0.0001595000000000 ] - [ 0.0020881300000000, -0.0010734500000000, 0.0016152300000000 ] - [ -0.0000148800000000, -0.0000013600000000, -0.0009834800000000 ] - [ 0.0014726900000000, 0.0007015500000000, -0.0011259700000000 ] - [ 0.0001132100000000, -0.0000897800000000, 0.0001543900000000 ] - [ 0.0000787000000000, 0.0000792200000000, -0.0001939900000000 ] - [ -0.0002566600000000, -0.0001905100000000, -0.0000486000000000 ] - [ 0.0002458900000000, 0.0010367100000000, 0.0011865100000000 ] - [ -0.0000078300000000, -0.0001028800000000, 0.0005228300000000 ] - [ -0.0001947800000000, -0.0001068600000000, 0.0005031300000000 ] - [ -0.0028934100000000, -0.0004020000000000, 0.0040459200000000 ] - [ 0.0018979100000000, 0.0009219500000000, 0.0009757600000000 ] - [ 0.0002249900000000, -0.0002882000000000, 0.0000807400000000 ] - [ 0.0001246900000000, 0.0003097400000000, 0.0000830500000000 ] - [ 0.0007386700000000, -0.0016225700000000, -0.0031535900000000 ] - [ -0.0002957700000000, 0.0003019000000000, -0.0001171000000000 ] - [ 0.0008003400000000, 0.0011774700000000, 0.0003394400000000 ] - [ 0.0018813800000000, -0.0002930100000000, -0.0002647300000000 ] - [ 0.0001630400000000, -0.0001806300000000, 0.0007026200000000 ] - [ -0.0000073000000000, 0.0000364600000000, 0.0007228600000000 ] - [ -0.0025944900000000, -0.0007373800000000, 0.0012683200000000 ] - [ -0.0001303400000000, 0.0002085300000000, -0.0008069400000000 ] - [ 0.0001267600000000, -0.0021098000000000, -0.0037364200000000 ] - [ 0.0009795900000000, 0.0000983800000000, -0.0010503600000000 ] - [ -0.0005497100000000, -0.0002302600000000, 0.0003592100000000 ] - [ 0.0003828300000000, -0.0003173100000000, 0.0002354000000000 ] - [ -0.0001171100000000, -0.0000587400000000, 0.0004371900000000 ] - [ -0.0000773900000000, 0.0001584800000000, 0.0004747400000000 ] - [ 0.0001279900000000, 0.0001684500000000, 0.0005799100000000 ] - [ 0.0000772500000000, 0.0000949000000000, -0.0004449900000000 ] - [ 0.0004737400000000, -0.0005248800000000, -0.0020781900000000 ] - [ -0.0001487700000000, 0.0000747200000000, -0.0003990900000000 ] - [ -0.0000806500000000, -0.0005229300000000, -0.0001206800000000 ] - [ 0.0004052900000000, -0.0009799200000000, 0.0003134900000000 ] - [ 0.0005092000000000, 0.0001595500000000, -0.0001097400000000 ] - [ 0.0001324200000000, 0.0005917700000000, 0.0003225700000000 ] - [ 0.0007828700000000, -0.0006004600000000, 0.0029346000000000 ] - [ 0.0000977400000000, 0.0003513800000000, 0.0001808900000000 ] - [ -0.0004010800000000, -0.0000022000000000, 0.0001420400000000 ] - [ -0.0002416900000000, 0.0002090300000000, 0.0001257200000000 ] - [ -0.0001267700000000, -0.0002658700000000, 0.0001297600000000 ] - [ 0.0003823600000000, 0.0001432700000000, -0.0000050300000000 ] - [ -0.0002595700000000, 0.0001571900000000, 0.0031849200000000 ] - [ 0.0000103400000000, 0.0001865700000000, 0.0008775800000000 ] - [ -0.0004456200000000, -0.0000925500000000, 0.0009044900000000 ] - [ -0.0001883700000000, 0.0001522900000000, -0.0005743500000000 ] - [ -0.0000468800000000, -0.0001850900000000, -0.0006131500000000 ] - [ 0.0001417000000000, 0.0000817800000000, -0.0003221000000000 ] - [ 0.0023367700000000, 0.0011549000000000, -0.0023106300000000 ] - [ 0.0003272900000000, 0.0000162300000000, -0.0003312900000000 ] - [ -0.0001253600000000, -0.0001248600000000, 0.0003029200000000 ] - [ 0.0002800800000000, 0.0002922500000000, 0.0002230700000000 ] - [ 0.0005821600000000, 0.0014682600000000, 0.0012372600000000 ] - [ -0.0005223300000000, -0.0013818200000000, 0.0016844900000000 ] - [ -0.0000245600000000, -0.0002062400000000, -0.0001729000000000 ] - [ -0.0002009600000000, 0.0000314300000000, -0.0002656100000000 ] - [ -0.0020153100000000, -0.0036939400000000, -0.0017630100000000 ] - [ -0.0002973600000000, 0.0000769900000000, -0.0003452800000000 ] - [ 0.0003956100000000, 0.0000182000000000, -0.0002550500000000 ] - [ 0.0000473500000000, 0.0000850900000000, -0.0002833400000000 ] - [ -0.0060251800000000, -0.0043796700000000, 0.0006842200000000 ] - [ -0.0036079500000000, 0.0010228600000000, 0.0018361000000000 ] - [ -0.0006537100000000, 0.0003040600000000, 0.0011876200000000 ] - [ 0.0000923700000000, 0.0007923800000000, -0.0014504900000000 ] - [ -0.0002503800000000, -0.0005886300000000, -0.0012674400000000 ] - [ 0.0027704500000000, 0.0002227400000000, -0.0124570800000000 ] - [ 0.0000626200000000, -0.0007418000000000, 0.0005430600000000 ] - [ 0.0005324400000000, 0.0000479200000000, 0.0005685300000000 ] - [ -0.0004709800000000, 0.0002760200000000, 0.0002538900000000 ] - [ -0.0015787400000000, 0.0042690800000000, 0.0017618500000000 ] - [ -0.0003495200000000, -0.0001984200000000, -0.0007068700000000 ] - [ 0.0004243500000000, -0.0004006300000000, -0.0007399200000000 ] - [ -0.0002230300000000, -0.0008017900000000, 0.0012630500000000 ] - [ 0.0003727900000000, 0.0004945600000000, 0.0010267400000000 ] - [ -0.0026403800000000, -0.0077098700000000, 0.0014799400000000 ] - [ 0.0001515700000000, 0.0008361100000000, -0.0009472600000000 ] - [ 0.0059534900000000, 0.0061414500000000, -0.0040947900000000 ] - [ 0.0006446800000000, -0.0002225300000000, -0.0009160100000000 ] - [ 0.0009911300000000, 0.0002157500000000, 0.0006578800000000 ] - [ 0.0027584100000000, 0.0056220300000000, 0.0213627600000000 ] - [ 0.0004686800000000, 0.0001483300000000, -0.0000207200000000 ] - [ -0.0005127200000000, 0.0003022600000000, -0.0000204500000000 ] - [ 0.0001223500000000, 0.0004918900000000, 0.0001330400000000 ] - [ -0.0001150600000000, 0.0009512500000000, 0.0001439800000000 ] - [ 0.0012191500000000, -0.0010955600000000, 0.0001441600000000 ] - [ 0.0000267300000000, -0.0000226500000000, 0.0000473000000000 ] - [ -0.0001997600000000, -0.0005445900000000, -0.0001580700000000 ] - [ 0.0013877800000000, -0.0015652700000000, -0.0020679000000000 ] - [ -0.0004105100000000, 0.0005002200000000, -0.0002079000000000 ] - [ 0.0003250700000000, 0.0004047700000000, 0.0002897300000000 ] - [ -0.0004724500000000, 0.0000659300000000, 0.0004338700000000 ] - [ 0.0005480200000000, -0.0006693200000000, 0.0004332900000000 ] - [ -0.0001359800000000, 0.0000747300000000, -0.0003264800000000 ] - [ -0.0001145400000000, -0.0004935400000000, -0.0001565300000000 ] - [ 0.0004501600000000, -0.0000739900000000, -0.0002066700000000 ] - [ -0.0023484900000000, 0.0004572300000000, -0.0020703800000000 ] - [ -0.0000358500000000, 0.0009464200000000, -0.0012926200000000 ] - [ -0.0003423000000000, -0.0001492000000000, -0.0000608400000000 ] - [ 0.0003435900000000, -0.0004576000000000, -0.0000613100000000 ] - [ -0.0000571800000000, -0.0003085800000000, -0.0044245700000000 ] - [ -0.0002721100000000, 0.0005858100000000, -0.0005816900000000 ] - [ -0.0002974700000000, 0.0018834100000000, 0.0032837700000000 ]- atom: 112 displacement: [ 0.0100000000000000, 0.0000000000391297, 0.0000000000000000 ] forces: - [ -0.0016169900000000, -0.0018764400000000, -0.0000518400000000 ] - [ -0.0023341600000000, 0.0029960700000000, 0.0010405400000000 ] - [ 0.0011048800000000, 0.0009810100000000, -0.0007293000000000 ] - [ -0.0021165700000000, -0.0012838100000000, -0.0002249100000000 ] - [ -0.0025952700000000, 0.0022726400000000, 0.0008663300000000 ] - [ 0.0018646600000000, 0.0011104600000000, -0.0009016700000000 ] - [ -0.0016610000000000, -0.0038768000000000, 0.0012751400000000 ] - [ -0.0019791900000000, 0.0008604500000000, 0.0007306800000000 ] - [ 0.0015392100000000, -0.0013834500000000, 0.0002596300000000 ] - [ -0.0019911700000000, -0.0034916300000000, -0.0002358800000000 ] - [ -0.0021377500000000, 0.0003802800000000, -0.0007785400000000 ] - [ 0.0020313500000000, -0.0012770400000000, -0.0012475800000000 ] - [ 0.0655469200000000, -0.0151483400000000, -0.0312114800000000 ] - [ 0.0210029600000000, -0.0232322300000000, 0.0139660500000000 ] - [ 0.0000990800000000, -0.0047546200000000, -0.0117309000000000 ] - [ 0.0035159200000000, 0.0035125400000000, -0.0086244800000000 ] - [ -0.0048498100000000, 0.0021285900000000, 0.0210973000000000 ] - [ 0.0004033700000000, -0.0045395400000000, -0.0122204300000000 ] - [ 0.0035720300000000, 0.0031467500000000, -0.0091157800000000 ] - [ -0.0051710900000000, 0.0022572500000000, 0.0205965600000000 ] - [ 0.0350653200000000, 0.0186932500000000, 0.0158993700000000 ] - [ 0.0200024500000000, -0.0231267400000000, 0.0141394700000000 ] - [ 0.0622689600000000, -0.0142969400000000, -0.0279867400000000 ] - [ 0.0346666500000000, 0.0185583900000000, 0.0151500600000000 ] - [ -0.0009304300000000, 0.0013918700000000, 0.0000732200000000 ] - [ 0.0004908400000000, -0.0030596600000000, -0.0002869000000000 ] - [ -0.0052232500000000, -0.0022417300000000, 0.0005416200000000 ] - [ -0.0189492900000000, -0.0007617400000000, 0.0047936400000000 ] - [ -0.0021001900000000, 0.0074716200000000, -0.0013604800000000 ] - [ -0.0022791000000000, -0.0110949400000000, -0.0036531300000000 ] - [ -0.0002349500000000, 0.0015254100000000, 0.0011367300000000 ] - [ -0.0019432600000000, -0.0024063000000000, 0.0005046000000000 ] - [ -0.0052218200000000, 0.0008797400000000, 0.0005144200000000 ] - [ -0.0070468000000000, -0.0183277500000000, 0.0084535200000000 ] - [ -0.0002105800000000, 0.0049610000000000, -0.0045502100000000 ] - [ 0.0173577600000000, -0.0124842000000000, -0.0062360700000000 ] - [ -0.0024512400000000, 0.0001840800000000, 0.0013611200000000 ] - [ 0.0003050200000000, -0.0015253100000000, 0.0006474600000000 ] - [ -0.0031843400000000, -0.0005621800000000, -0.0012716900000000 ] - [ -0.0003071800000000, -0.0013236300000000, 0.0007270100000000 ] - [ -0.0006181300000000, 0.0012993000000000, 0.0013009000000000 ] - [ 0.0006219200000000, 0.0001430700000000, -0.0007428600000000 ] - [ -0.0022502900000000, 0.0005452300000000, 0.0002195100000000 ] - [ -0.0016310500000000, -0.0019122800000000, -0.0003555400000000 ] - [ -0.0002931100000000, -0.0010787300000000, -0.0007952500000000 ] - [ -0.0032624500000000, 0.0029086600000000, -0.0021922500000000 ] - [ -0.0042918400000000, -0.0011963900000000, 0.0029876200000000 ] - [ -0.0024745400000000, -0.0020397500000000, -0.0018911500000000 ] - [ -0.0184816600000000, -0.0013678100000000, 0.0049187500000000 ] - [ -0.0018009700000000, 0.0081585000000000, -0.0011934000000000 ] - [ -0.0030048300000000, -0.0111896700000000, -0.0035052100000000 ] - [ -0.0014284800000000, 0.0019972600000000, -0.0001454900000000 ] - [ 0.0002098400000000, -0.0037844100000000, -0.0005077700000000 ] - [ -0.0044649700000000, -0.0021334300000000, 0.0003235900000000 ] - [ -0.0066823200000000, -0.0187036700000000, 0.0099769100000000 ] - [ 0.0000492000000000, 0.0054916300000000, -0.0029821500000000 ] - [ 0.0168206800000000, -0.0125551000000000, -0.0046618100000000 ] - [ -0.0005678700000000, 0.0018902300000000, -0.0003003000000000 ] - [ -0.0021033800000000, -0.0028873000000000, -0.0009342200000000 ] - [ -0.0047467700000000, 0.0009896600000000, -0.0009226900000000 ] - [ -0.0049135800000000, -0.0015006100000000, 0.0029843200000000 ] - [ -0.0026764200000000, 0.0025145300000000, -0.0021855600000000 ] - [ 0.0003368700000000, -0.0000506800000000, -0.0001566800000000 ] - [ -0.0022708700000000, 0.0008967100000000, 0.0008033200000000 ] - [ -0.0013148400000000, -0.0020659100000000, 0.0002318200000000 ] - [ -0.0028844100000000, -0.0003718500000000, -0.0017732200000000 ] - [ -0.0002913800000000, -0.0016771300000000, 0.0002204900000000 ] - [ -0.0009291100000000, 0.0014678400000000, 0.0007943600000000 ] - [ -0.0025294900000000, -0.0027092900000000, -0.0019653700000000 ] - [ -0.0002624900000000, -0.0011276700000000, 0.0005591600000000 ] - [ -0.0018333100000000, 0.0004799500000000, 0.0012802700000000 ] - [ -0.0002357500000000, -0.0003791500000000, -0.0007894100000000 ] - [ 0.0101666300000000, -0.0235118700000000, 0.0251939900000000 ] - [ -0.0062116700000000, 0.0466710100000000, 0.0359556200000000 ] - [ 0.0611828400000000, 0.0266612700000000, -0.0585650100000000 ] - [ 0.0099848500000000, -0.0222042000000000, 0.0232606600000000 ] - [ -0.0074239300000000, 0.0460102600000000, 0.0341406200000000 ] - [ 0.0619340800000000, 0.0260839600000000, -0.0599937500000000 ] - [ 0.0014923600000000, 0.0051301700000000, 0.0007025100000000 ] - [ 0.0098932700000000, 0.0030508200000000, 0.0028639300000000 ] - [ 0.0021695200000000, -0.0024009700000000, -0.0007595500000000 ] - [ 0.0058518000000000, -0.0037021400000000, -0.0009253900000000 ] - [ -0.0040557300000000, 0.0001296700000000, 0.0008669800000000 ] - [ 0.0059216300000000, 0.0060036300000000, -0.0027713800000000 ] - [ 0.0059488800000000, -0.0049485600000000, 0.0009624700000000 ] - [ -0.0030376600000000, 0.0008502100000000, 0.0027513700000000 ] - [ 0.0047738600000000, 0.0065244500000000, -0.0008809800000000 ] - [ 0.0013667600000000, 0.0063774800000000, -0.0011661800000000 ] - [ 0.0088553300000000, 0.0023085600000000, 0.0009881300000000 ] - [ 0.0033094800000000, -0.0029265500000000, -0.0026297300000000 ] - [ -0.0104946800000000, -0.0015568100000000, -0.0000001700000000 ] - [ 0.0037386200000000, 0.0000187400000000, -0.0000597900000000 ] - [ -0.0011415600000000, -0.0046461300000000, -0.0004312700000000 ] - [ -0.0038470900000000, 0.0030636500000000, 0.0001084900000000 ] - [ 0.0040365200000000, 0.0010389000000000, 0.0001950700000000 ] - [ -0.0021704200000000, -0.0048953400000000, -0.0001731100000000 ] - [ -0.0031004200000000, 0.0022963900000000, 0.0003604100000000 ] - [ 0.0012560400000000, 0.0003379800000000, -0.0000032700000000 ] - [ 0.0031137400000000, 0.0041771700000000, 0.0001775600000000 ] - [ 0.0056257300000000, -0.0024358700000000, 0.0013611900000000 ] - [ -0.0024613800000000, -0.0001560800000000, -0.0019071800000000 ] - [ 0.0005809700000000, -0.0011930800000000, 0.0003913100000000 ] - [ 0.0001236400000000, 0.0028540100000000, 0.0004916300000000 ] - [ 0.0049633800000000, 0.0000720500000000, -0.0005214500000000 ] - [ 0.0012555100000000, 0.0003354900000000, 0.0000031200000000 ] - [ 0.0002806700000000, -0.0022153300000000, 0.0001500700000000 ] - [ 0.0011573700000000, 0.0031070000000000, 0.0002491100000000 ] - [ 0.0042227100000000, 0.0008412400000000, -0.0007612500000000 ] - [ 0.0034098900000000, 0.0051903300000000, 0.0004202400000000 ] - [ 0.0045998300000000, -0.0026973100000000, 0.0016126200000000 ] - [ -0.0017215400000000, -0.0009322400000000, -0.0016633300000000 ] - [ -0.3334083700000000, -0.0000012200000000, 0.0000489600000000 ] - [ 0.0068829300000000, 0.0000095000000000, -0.0000082400000000 ] - [ 0.0068794400000000, -0.0000083300000000, 0.0000078500000000 ]- atom: 112 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004676700000000, 0.0000722900000000, -0.0012142100000000 ] - [ 0.0001712300000000, -0.0004411600000000, -0.0012142100000000 ] - [ 0.0002964400000000, 0.0003688700000000, -0.0012142100000000 ] - [ -0.0009421900000000, 0.0006098400000000, -0.0013347500000000 ] - [ -0.0000570400000000, -0.0011208800000000, -0.0013347500000000 ] - [ 0.0009992300000000, 0.0005110400000000, -0.0013347500000000 ] - [ 0.0002211200000000, 0.0006964200000000, -0.0004173800000000 ] - [ -0.0007136800000000, -0.0001567100000000, -0.0004173800000000 ] - [ 0.0004925500000000, -0.0005397100000000, -0.0004173800000000 ] - [ -0.0001340100000000, 0.0010536200000000, -0.0018589700000000 ] - [ -0.0008454600000000, -0.0006428700000000, -0.0018589700000000 ] - [ 0.0009794700000000, -0.0004107500000000, -0.0018589700000000 ] - [ -0.0255130400000000, 0.0127380600000000, 0.0342064700000000 ] - [ 0.0017250400000000, -0.0284639700000000, 0.0342064700000000 ] - [ -0.0030325800000000, -0.0050652300000000, -0.0147221200000000 ] - [ -0.0028703300000000, 0.0051589000000000, -0.0147221200000000 ] - [ 0.0059029100000000, -0.0000936800000000, -0.0147221200000000 ] - [ -0.0027383700000000, -0.0048311000000000, -0.0153460400000000 ] - [ -0.0028146700000000, 0.0047870500000000, -0.0153460400000000 ] - [ 0.0055530400000000, 0.0000440600000000, -0.0153460400000000 ] - [ 0.0249305900000000, 0.0163790200000000, 0.0350727900000000 ] - [ 0.0017193500000000, -0.0297800300000000, 0.0350727900000000 ] - [ -0.0266499400000000, 0.0134010200000000, 0.0350727900000000 ] - [ 0.0237880000000000, 0.0157259100000000, 0.0342064700000000 ] - [ 0.0010148500000000, -0.0005999200000000, 0.0009018300000000 ] - [ 0.0000121200000000, 0.0011788500000000, 0.0009018300000000 ] - [ -0.0010269800000000, -0.0005789300000000, 0.0009018300000000 ] - [ 0.0161679100000000, -0.0001342300000000, -0.0017792400000000 ] - [ -0.0079677100000000, 0.0140689300000000, -0.0017792400000000 ] - [ -0.0082002000000000, -0.0139347000000000, -0.0017792400000000 ] - [ 0.0005136100000000, 0.0003933900000000, 0.0012151300000000 ] - [ -0.0005974900000000, 0.0002481100000000, 0.0012151300000000 ] - [ 0.0000838800000000, -0.0006415000000000, 0.0012151300000000 ] - [ 0.0071182900000000, 0.0130773700000000, -0.0064086000000000 ] - [ -0.0148844800000000, -0.0003740600000000, -0.0064086000000000 ] - [ 0.0077661900000000, -0.0127033100000000, -0.0064086000000000 ] - [ 0.0001534700000000, -0.0001654800000000, 0.0000343900000000 ] - [ 0.0000665700000000, 0.0002156500000000, 0.0000343900000000 ] - [ 0.0003385800000000, -0.0003902100000000, 0.0016221500000000 ] - [ -0.0005072200000000, -0.0000981200000000, 0.0016221500000000 ] - [ 0.0001686400000000, 0.0004883200000000, 0.0016221500000000 ] - [ 0.0002114800000000, 0.0002481800000000, -0.0011318900000000 ] - [ 0.0001091900000000, -0.0003072400000000, -0.0011318900000000 ] - [ -0.0003206700000000, 0.0000590600000000, -0.0011318900000000 ] - [ 0.0000168900000000, -0.0009373000000000, -0.0007916600000000 ] - [ -0.0008201700000000, 0.0004540200000000, -0.0007916600000000 ] - [ 0.0008032800000000, 0.0004832800000000, -0.0007916600000000 ] - [ -0.0002200400000000, -0.0000501700000000, 0.0000343900000000 ] - [ 0.0165773900000000, -0.0006761400000000, -0.0016679600000000 ] - [ -0.0077031400000000, 0.0146945100000000, -0.0016679600000000 ] - [ -0.0088742500000000, -0.0140183700000000, -0.0016679600000000 ] - [ 0.0005498400000000, -0.0000502700000000, 0.0007384700000000 ] - [ -0.0002313900000000, 0.0005013100000000, 0.0007384700000000 ] - [ -0.0003184500000000, -0.0004510400000000, 0.0007384700000000 ] - [ 0.0074832100000000, 0.0126849900000000, -0.0048933900000000 ] - [ -0.0147271300000000, 0.0001381600000000, -0.0048933900000000 ] - [ 0.0072439200000000, -0.0128231500000000, -0.0048933900000000 ] - [ 0.0001557200000000, 0.0007380700000000, -0.0001551100000000 ] - [ -0.0007170400000000, -0.0002341800000000, -0.0001551100000000 ] - [ 0.0005613200000000, -0.0005038900000000, -0.0001551100000000 ] - [ 0.0000670200000000, 0.0001720600000000, -0.0006415300000000 ] - [ -0.0001825100000000, -0.0000279900000000, -0.0006415300000000 ] - [ -0.0000914500000000, -0.0000097600000000, -0.0004032200000000 ] - [ 0.0000372700000000, 0.0000840700000000, -0.0004032200000000 ] - [ 0.0000541700000000, -0.0000743200000000, -0.0004032200000000 ] - [ 0.0006509200000000, -0.0001404800000000, 0.0009786600000000 ] - [ -0.0004471200000000, -0.0004934800000000, 0.0009786600000000 ] - [ -0.0002038000000000, 0.0006339500000000, 0.0009786600000000 ] - [ -0.0003254600000000, -0.0008322000000000, -0.0001967700000000 ] - [ -0.0005579800000000, 0.0006979600000000, -0.0001967700000000 ] - [ 0.0008834400000000, 0.0001342400000000, -0.0001967700000000 ] - [ 0.0001155000000000, -0.0001440700000000, -0.0006415300000000 ] - [ 0.0443088900000000, -0.0368093800000000, 0.0423073700000000 ] - [ 0.0097234200000000, 0.0567773100000000, 0.0423073700000000 ] - [ -0.0540323000000000, -0.0199679300000000, 0.0423073700000000 ] - [ 0.0443965300000000, -0.0357127200000000, 0.0405072000000000 ] - [ 0.0087298600000000, 0.0563048800000000, 0.0405072000000000 ] - [ -0.0531263900000000, -0.0205921600000000, 0.0405072000000000 ] - [ 0.0014410400000000, -0.0012535600000000, -0.0008979900000000 ] - [ 0.0003650900000000, 0.0018747600000000, -0.0008979900000000 ] - [ -0.0018061300000000, -0.0006212000000000, -0.0008979900000000 ] - [ 0.0010791600000000, 0.0019706600000000, 0.0011269200000000 ] - [ -0.0022462200000000, -0.0000507500000000, 0.0011269200000000 ] - [ 0.0011670600000000, -0.0019199100000000, 0.0011269200000000 ] - [ 0.0012037700000000, 0.0007066100000000, 0.0029540900000000 ] - [ -0.0012138300000000, 0.0006891900000000, 0.0029540900000000 ] - [ 0.0000100600000000, -0.0013958000000000, 0.0029540900000000 ] - [ 0.0013129600000000, 0.0000150100000000, -0.0027089600000000 ] - [ -0.0006694800000000, 0.0011295500000000, -0.0027089600000000 ] - [ -0.0006434800000000, -0.0011445600000000, -0.0027089600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0140297500000000 ] - [ 0.0026247300000000, -0.0002332000000000, 0.0043044600000000 ] - [ -0.0011104100000000, 0.0023896900000000, 0.0043044600000000 ] - [ -0.0015143300000000, -0.0021564800000000, 0.0043044600000000 ] - [ 0.0029505800000000, 0.0008104200000000, 0.0045301400000000 ] - [ -0.0021771400000000, 0.0021500700000000, 0.0045301400000000 ] - [ -0.0007734500000000, -0.0029604900000000, 0.0045301400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001850800000000 ] - [ 0.0003115300000000, -0.0017480200000000, -0.0033872700000000 ] - [ 0.0013580700000000, 0.0011438100000000, -0.0033872700000000 ] - [ -0.0016696000000000, 0.0006042200000000, -0.0033872700000000 ] - [ 0.0012743100000000, -0.0009005000000000, 0.0006823100000000 ] - [ 0.0001427000000000, 0.0015538400000000, 0.0006823100000000 ] - [ -0.0014170100000000, -0.0006533400000000, 0.0006823100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001794700000000 ] - [ 0.0009569000000000, -0.0019437700000000, 0.0004664000000000 ] - [ 0.0012049100000000, 0.0018005800000000, 0.0004664000000000 ] - [ -0.0021618100000000, 0.0001431900000000, 0.0004664000000000 ] - [ 0.0006312300000000, -0.0007037800000000, -0.0031703600000000 ] - [ 0.0002938800000000, 0.0008985500000000, -0.0031703600000000 ] - [ -0.0009251100000000, -0.0001947700000000, -0.0031703600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3424330800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015909400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016128000000000 ]