# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c45a1558-7506-4f24-b87e-c02f598e7c3b/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 K3Bi2(PO4)3 / C2/c (15) / materials id 560420](https://mdr.nims.go.jp/datasets/ac3e3c98-66c1-400b-8dd0-a0697099a56f) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.881015005000000, -6.707867855000000, 0.024649730000000 ] # a - [ 6.881015005000000, 6.707867855000000, 0.024649730000000 ] # b - [ -2.871277070000000, 0.000000000000000, 6.184709040000000 ] # c points: - symbol: K # 1 coordinates: [ 0.014747800000000, 0.985252200000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.985252200000000, 0.014747800000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.275954060000000, 0.724045940000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.724045940000000, 0.275954060000000, 0.250000000000000 ] mass: 39.098300 - symbol: Bi # 7 coordinates: [ 0.093204710000000, 0.385338570000000, 0.170126630000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.385338570000000, 0.093204710000000, 0.670126630000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.614661430000000, 0.906795290000000, 0.329873370000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.906795290000000, 0.614661430000000, 0.829873370000000 ] mass: 208.980400 - symbol: P # 11 coordinates: [ 0.864502030000000, 0.653556930000000, 0.363631050000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.754773390000000, 0.245226610000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.245226610000000, 0.754773390000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.346443070000000, 0.135497970000000, 0.136368950000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.135497970000000, 0.346443070000000, 0.636368950000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.653556930000000, 0.864502030000000, 0.863631050000000 ] mass: 30.973762 - symbol: O # 17 coordinates: [ 0.241315900000000, 0.616179840000000, 0.319046290000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.335697360000000, 0.010117060000000, 0.922924420000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.759875820000000, 0.108766400000000, 0.556776690000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.891233600000000, 0.240124180000000, 0.943223310000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.088970230000000, 0.445736950000000, 0.832739900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.108766400000000, 0.759875820000000, 0.056776690000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.808644440000000, 0.846715760000000, 0.838474510000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.191355560000000, 0.153284240000000, 0.161525490000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.588754820000000, 0.723050540000000, 0.873738220000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.010117060000000, 0.335697360000000, 0.422924420000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.723050540000000, 0.588754820000000, 0.373738220000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.554263050000000, 0.911029770000000, 0.667260100000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.846715760000000, 0.808644440000000, 0.338474510000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.758684100000000, 0.383820160000000, 0.680953710000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.989882940000000, 0.664302640000000, 0.577075580000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.664302640000000, 0.989882940000000, 0.077075580000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.616179840000000, 0.241315900000000, 0.819046290000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.153284240000000, 0.191355560000000, 0.661525490000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.911029770000000, 0.554263050000000, 0.167260100000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.276949460000000, 0.411245180000000, 0.626261780000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.445736950000000, 0.088970230000000, 0.332739900000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.411245180000000, 0.276949460000000, 0.126261780000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.383820160000000, 0.758684100000000, 0.180953710000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.240124180000000, 0.891233600000000, 0.443223310000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.072543052990447, -0.074539333631521, 0.033678416121459 ] # a* - [ 0.072543052990447, 0.074539333631521, 0.033678416121459 ] # b* - [ -0.000578254096684, 0.000000000000000, 0.161420636898960 ] # c*unit_cell: lattice: - [ 13.762030010000000, 0.000000000000000, 0.049299460000000 ] # a - [ 0.000000000000000, 13.415735710000000, 0.000000000000000 ] # b - [ -2.871277070000000, 0.000000000000000, 6.184709040000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.985252200000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.014747800000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.724045940000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.275954060000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.485252200000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.514747800000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.224045940000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.775954060000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Bi # 13 coordinates: [ 0.739271640000000, 0.646066930000000, 0.170126630000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.739271640000000, 0.353933070000000, 0.670126630000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.260728360000000, 0.646066930000000, 0.329873370000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.260728360000000, 0.353933070000000, 0.829873370000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.239271640000000, 0.146066930000000, 0.170126630000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 18 coordinates: [ 0.239271640000000, 0.853933070000000, 0.670126630000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 19 coordinates: [ 0.760728360000000, 0.146066930000000, 0.329873370000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 20 coordinates: [ 0.760728360000000, 0.853933070000000, 0.829873370000000 ] mass: 208.980400 reduced_to: 16 - symbol: P # 21 coordinates: [ 0.259029480000000, 0.394527450000000, 0.363631050000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.245226610000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.754773390000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.740970520000000, 0.394527450000000, 0.136368950000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.740970520000000, 0.605472550000000, 0.636368950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.259029480000000, 0.605472550000000, 0.863631050000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.759029480000000, 0.894527450000000, 0.363631050000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.745226610000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 29 coordinates: [ 0.500000000000000, 0.254773390000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 30 coordinates: [ 0.240970520000000, 0.894527450000000, 0.136368950000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 31 coordinates: [ 0.240970520000000, 0.105472550000000, 0.636368950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.759029480000000, 0.105472550000000, 0.863631050000000 ] mass: 30.973762 reduced_to: 26 - symbol: O # 33 coordinates: [ 0.928747870000000, 0.687431970000000, 0.319046290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.672907210000000, 0.337209850000000, 0.922924420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.934321110000000, 0.174445290000000, 0.556776690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.065678890000000, 0.174445290000000, 0.943223310000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.767353590000000, 0.678383360000000, 0.832739900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.934321110000000, 0.825554710000000, 0.056776690000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.327680100000000, 0.519035660000000, 0.838474510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.672319900000000, 0.480964340000000, 0.161525490000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.155902680000000, 0.567147860000000, 0.873738220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.672907210000000, 0.662790150000000, 0.422924420000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.155902680000000, 0.432852140000000, 0.373738220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.232646410000000, 0.678383360000000, 0.667260100000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.327680100000000, 0.480964340000000, 0.338474510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.071252130000000, 0.312568030000000, 0.680953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.327092790000000, 0.337209850000000, 0.577075580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.327092790000000, 0.662790150000000, 0.077075580000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.928747870000000, 0.312568030000000, 0.819046290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.672319900000000, 0.519035660000000, 0.661525490000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.232646410000000, 0.321616640000000, 0.167260100000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.844097320000000, 0.567147860000000, 0.626261780000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.767353590000000, 0.321616640000000, 0.332739900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.844097320000000, 0.432852140000000, 0.126261780000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.071252130000000, 0.687431970000000, 0.180953710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.065678890000000, 0.825554710000000, 0.443223310000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.428747870000000, 0.187431970000000, 0.319046290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.172907210000000, 0.837209850000000, 0.922924420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.434321110000000, 0.674445290000000, 0.556776690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.565678890000000, 0.674445290000000, 0.943223310000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.267353590000000, 0.178383360000000, 0.832739900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.434321110000000, 0.325554710000000, 0.056776690000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.827680100000000, 0.019035660000000, 0.838474510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.172319900000000, 0.980964340000000, 0.161525490000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.655902680000000, 0.067147860000000, 0.873738220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.172907210000000, 0.162790150000000, 0.422924420000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.655902680000000, 0.932852140000000, 0.373738220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.732646410000000, 0.178383360000000, 0.667260100000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.827680100000000, 0.980964340000000, 0.338474510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.571252130000000, 0.812568030000000, 0.680953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.827092790000000, 0.837209850000000, 0.577075580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.827092790000000, 0.162790150000000, 0.077075580000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.428747870000000, 0.812568030000000, 0.819046290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.172319900000000, 0.019035660000000, 0.661525490000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.732646410000000, 0.821616640000000, 0.167260100000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.344097320000000, 0.067147860000000, 0.626261780000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.267353590000000, 0.821616640000000, 0.332739900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.344097320000000, 0.932852140000000, 0.126261780000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.571252130000000, 0.187431970000000, 0.180953710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.565678890000000, 0.325554710000000, 0.443223310000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 13.762030010000000, 0.000000000000000, 0.049299460000000 ] # a - [ 0.000000000000000, 13.415735710000000, 0.000000000000000 ] # b - [ -2.871277070000000, 0.000000000000000, 6.184709040000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.985252200000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.014747800000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.724045940000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.275954060000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.485252200000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.514747800000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.224045940000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.775954060000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Bi # 13 coordinates: [ 0.739271640000000, 0.646066930000000, 0.170126630000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.739271640000000, 0.353933070000000, 0.670126630000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.260728360000000, 0.646066930000000, 0.329873370000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.260728360000000, 0.353933070000000, 0.829873370000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.239271640000000, 0.146066930000000, 0.170126630000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 18 coordinates: [ 0.239271640000000, 0.853933070000000, 0.670126630000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 19 coordinates: [ 0.760728360000000, 0.146066930000000, 0.329873370000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 20 coordinates: [ 0.760728360000000, 0.853933070000000, 0.829873370000000 ] mass: 208.980400 reduced_to: 16 - symbol: P # 21 coordinates: [ 0.259029480000000, 0.394527450000000, 0.363631050000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.245226610000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.754773390000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.740970520000000, 0.394527450000000, 0.136368950000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.740970520000000, 0.605472550000000, 0.636368950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.259029480000000, 0.605472550000000, 0.863631050000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.759029480000000, 0.894527450000000, 0.363631050000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.745226610000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 29 coordinates: [ 0.500000000000000, 0.254773390000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 30 coordinates: [ 0.240970520000000, 0.894527450000000, 0.136368950000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 31 coordinates: [ 0.240970520000000, 0.105472550000000, 0.636368950000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.759029480000000, 0.105472550000000, 0.863631050000000 ] mass: 30.973762 reduced_to: 26 - symbol: O # 33 coordinates: [ 0.928747870000000, 0.687431970000000, 0.319046290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.672907210000000, 0.337209850000000, 0.922924420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.934321110000000, 0.174445290000000, 0.556776690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.065678890000000, 0.174445290000000, 0.943223310000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.767353590000000, 0.678383360000000, 0.832739900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.934321110000000, 0.825554710000000, 0.056776690000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.327680100000000, 0.519035660000000, 0.838474510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.672319900000000, 0.480964340000000, 0.161525490000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.155902680000000, 0.567147860000000, 0.873738220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.672907210000000, 0.662790150000000, 0.422924420000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.155902680000000, 0.432852140000000, 0.373738220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.232646410000000, 0.678383360000000, 0.667260100000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.327680100000000, 0.480964340000000, 0.338474510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.071252130000000, 0.312568030000000, 0.680953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.327092790000000, 0.337209850000000, 0.577075580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.327092790000000, 0.662790150000000, 0.077075580000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.928747870000000, 0.312568030000000, 0.819046290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.672319900000000, 0.519035660000000, 0.661525490000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.232646410000000, 0.321616640000000, 0.167260100000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.844097320000000, 0.567147860000000, 0.626261780000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.767353590000000, 0.321616640000000, 0.332739900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.844097320000000, 0.432852140000000, 0.126261780000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.071252130000000, 0.687431970000000, 0.180953710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.065678890000000, 0.825554710000000, 0.443223310000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.428747870000000, 0.187431970000000, 0.319046290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.172907210000000, 0.837209850000000, 0.922924420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.434321110000000, 0.674445290000000, 0.556776690000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.565678890000000, 0.674445290000000, 0.943223310000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.267353590000000, 0.178383360000000, 0.832739900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.434321110000000, 0.325554710000000, 0.056776690000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.827680100000000, 0.019035660000000, 0.838474510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.172319900000000, 0.980964340000000, 0.161525490000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.655902680000000, 0.067147860000000, 0.873738220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.172907210000000, 0.162790150000000, 0.422924420000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.655902680000000, 0.932852140000000, 0.373738220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.732646410000000, 0.178383360000000, 0.667260100000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.827680100000000, 0.980964340000000, 0.338474510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.571252130000000, 0.812568030000000, 0.680953710000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.827092790000000, 0.837209850000000, 0.577075580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.827092790000000, 0.162790150000000, 0.077075580000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.428747870000000, 0.812568030000000, 0.819046290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.172319900000000, 0.019035660000000, 0.661525490000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.732646410000000, 0.821616640000000, 0.167260100000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.344097320000000, 0.067147860000000, 0.626261780000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.267353590000000, 0.821616640000000, 0.332739900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.344097320000000, 0.932852140000000, 0.126261780000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.571252130000000, 0.187431970000000, 0.180953710000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.565678890000000, 0.325554710000000, 0.443223310000000 ] mass: 15.999400 reduced_to: 56displacements:- atom: 1 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0360014200000000, -0.0004127800000000, -0.0037951100000000 ] - [ -0.0004987200000000, -0.0000060400000000, -0.0002338800000000 ] - [ -0.0017550600000000, 0.0003916000000000, -0.0064826700000000 ] - [ -0.0021292800000000, 0.0007017100000000, -0.0005160000000000 ] - [ -0.0004989300000000, 0.0000054000000000, -0.0002334000000000 ] - [ -0.0009152700000000, -0.0006903000000000, -0.0004823800000000 ] - [ 0.0005262200000000, -0.0003923300000000, 0.0002302000000000 ] - [ 0.0013517500000000, 0.0000383600000000, 0.0006281300000000 ] - [ 0.0005355600000000, 0.0003918300000000, 0.0002642800000000 ] - [ 0.0008451900000000, 0.0006903400000000, 0.0004158100000000 ] - [ 0.0013505500000000, -0.0000374600000000, 0.0006276900000000 ] - [ 0.0009554400000000, -0.0006902000000000, 0.0005374900000000 ] - [ 0.0002182900000000, 0.0014725200000000, 0.0000723600000000 ] - [ 0.0001286800000000, -0.0013012500000000, -0.0000483400000000 ] - [ 0.0005264000000000, -0.0017245500000000, 0.0003795100000000 ] - [ 0.0004319500000000, 0.0015566400000000, 0.0002602600000000 ] - [ 0.0017841600000000, 0.0046212000000000, 0.0019456000000000 ] - [ 0.0064392900000000, -0.0062861300000000, -0.0015416400000000 ] - [ 0.0021183300000000, -0.0048600800000000, 0.0022518800000000 ] - [ 0.0066973500000000, 0.0064789700000000, -0.0012189000000000 ] - [ 0.0001156000000000, 0.0003776100000000, 0.0005198100000000 ] - [ -0.0041174000000000, -0.0003349400000000, -0.0036194900000000 ] - [ -0.0040870500000000, 0.0003100100000000, -0.0056086200000000 ] - [ -0.0006765600000000, -0.0008048300000000, 0.0005585600000000 ] - [ -0.0006535100000000, 0.0013156100000000, 0.0007958500000000 ] - [ 0.0001373100000000, -0.0008928600000000, 0.0007633400000000 ] - [ 0.0044120100000000, 0.0024362300000000, 0.0064743700000000 ] - [ 0.0031657000000000, -0.0003119800000000, 0.0003602000000000 ] - [ 0.0025746600000000, 0.0003085200000000, 0.0006092900000000 ] - [ 0.0036113400000000, -0.0028771300000000, 0.0065597000000000 ] - [ 0.0053305100000000, 0.0061219000000000, -0.0005651000000000 ] - [ 0.0060609100000000, -0.0056702700000000, -0.0005827900000000 ] - [ 0.0012609600000000, -0.0000093600000000, 0.0009440000000000 ] - [ 0.0000992700000000, 0.0001656700000000, -0.0003243800000000 ] - [ 0.0025017500000000, 0.0009303300000000, 0.0014184500000000 ] - [ 0.0028937300000000, -0.0011813800000000, 0.0020608900000000 ] - [ -0.0000574900000000, -0.0015978300000000, 0.0000226900000000 ] - [ 0.0013415600000000, -0.0021485200000000, 0.0031750900000000 ] - [ -0.0004906000000000, 0.0001556900000000, -0.0004698900000000 ] - [ -0.0002023500000000, 0.0000107000000000, 0.0000596000000000 ] - [ 0.0002352200000000, 0.0000383500000000, 0.0001495500000000 ] - [ 0.0000225400000000, -0.0003657100000000, -0.0004557000000000 ] - [ 0.0001331100000000, 0.0001122200000000, 0.0001887500000000 ] - [ 0.0000967200000000, 0.0018876900000000, -0.0005617100000000 ] - [ -0.0004002400000000, 0.0000791900000000, -0.0004432400000000 ] - [ 0.0014812500000000, 0.0002854100000000, 0.0005488600000000 ] - [ -0.0005123600000000, -0.0003269400000000, 0.0000766700000000 ] - [ -0.0005884900000000, 0.0005268300000000, -0.0000547700000000 ] - [ 0.0012241100000000, -0.0001851500000000, 0.0006010900000000 ] - [ -0.0002919500000000, -0.0002435300000000, 0.0000341200000000 ] - [ 0.0001443800000000, -0.0012617800000000, -0.0004821500000000 ] - [ 0.0007700700000000, -0.0005263900000000, -0.0001486300000000 ] - [ -0.0000097700000000, 0.0009817800000000, 0.0000978600000000 ] - [ 0.0006696600000000, 0.0003768900000000, -0.0001103000000000 ] - [ 0.0015069600000000, -0.0000814800000000, 0.0008951200000000 ] - [ 0.0017406600000000, 0.0024073800000000, 0.0038101600000000 ] - [ -0.0020138700000000, -0.0007136600000000, -0.0003027100000000 ] - [ 0.0002808000000000, 0.0005885700000000, -0.0003174700000000 ] - [ -0.0011964300000000, -0.0004078400000000, -0.0010509200000000 ] - [ -0.0008147000000000, 0.0001493300000000, -0.0004182800000000 ] - [ -0.0007653600000000, -0.0025161000000000, -0.0007016600000000 ] - [ -0.0010743500000000, 0.0003466600000000, -0.0010454600000000 ] - [ 0.0054365800000000, -0.0017582600000000, -0.0012554700000000 ] - [ 0.0009728600000000, -0.0007175700000000, 0.0004992300000000 ] - [ -0.0029176100000000, 0.0005279000000000, 0.0000042100000000 ] - [ -0.0000462100000000, -0.0016862300000000, 0.0011364200000000 ] - [ -0.0022989600000000, 0.0003840600000000, -0.0009642800000000 ] - [ -0.0006081600000000, 0.0027804400000000, -0.0012774000000000 ] - [ 0.0007367700000000, 0.0007951300000000, -0.0000531700000000 ] - [ -0.0023608000000000, -0.0007853700000000, -0.0004235000000000 ] - [ -0.0003968800000000, -0.0007955500000000, 0.0000478900000000 ] - [ -0.0006534800000000, 0.0018363300000000, 0.0015234200000000 ] - [ -0.0026096700000000, 0.0008768700000000, -0.0003755400000000 ] - [ 0.0061373100000000, 0.0017947100000000, -0.0008611400000000 ] - [ -0.0003087300000000, -0.0019004300000000, -0.0013926500000000 ] - [ -0.0023744200000000, -0.0010144300000000, -0.0002902000000000 ] - [ -0.0004601900000000, 0.0016150800000000, -0.0008071100000000 ] - [ -0.0017536900000000, 0.0001068600000000, -0.0012689300000000 ] - [ -0.0017716800000000, 0.0006250100000000, -0.0003520800000000 ] - [ -0.0006918300000000, -0.0000869100000000, -0.0004113700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0245737400000000, 0.0000000000000000 ] - [ 0.0000632300000000, 0.0011437700000000, 0.0000297000000000 ] - [ 0.0000000000000000, -0.0031086900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0063794500000000, 0.0000000000000000 ] - [ -0.0000632300000000, 0.0011437700000000, -0.0000297000000000 ] - [ 0.0000000000000000, 0.0001301800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000298500000000, 0.0000000000000000 ] - [ -0.0000859700000000, -0.0006253700000000, 0.0000572100000000 ] - [ 0.0000000000000000, 0.0008372000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006904700000000, 0.0000000000000000 ] - [ 0.0000859700000000, -0.0006253700000000, -0.0000572100000000 ] - [ 0.0000000000000000, -0.0006511400000000, 0.0000000000000000 ] - [ 0.0011252900000000, 0.0018451500000000, 0.0003897500000000 ] - [ -0.0018545500000000, 0.0021916000000000, -0.0004559500000000 ] - [ -0.0011252900000000, 0.0018451500000000, -0.0003897500000000 ] - [ 0.0018545500000000, 0.0021916000000000, 0.0004559500000000 ] - [ 0.0044793100000000, -0.0011326900000000, 0.0042287400000000 ] - [ -0.0051608100000000, -0.0015251700000000, 0.0002288700000000 ] - [ -0.0044793100000000, -0.0011326900000000, -0.0042287400000000 ] - [ 0.0051608100000000, -0.0015251700000000, -0.0002288700000000 ] - [ 0.0008300800000000, 0.0015700900000000, 0.0004040900000000 ] - [ 0.0000000000000000, 0.0122323400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0035241500000000, 0.0000000000000000 ] - [ -0.0008300800000000, 0.0015700900000000, -0.0004040900000000 ] - [ 0.0004624400000000, 0.0020094800000000, 0.0001173700000000 ] - [ -0.0004624400000000, 0.0020094800000000, -0.0001173700000000 ] - [ 0.0021963600000000, -0.0042407900000000, 0.0052333200000000 ] - [ 0.0000000000000000, 0.0001550700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008663400000000, 0.0000000000000000 ] - [ -0.0021963600000000, -0.0042407900000000, -0.0052333200000000 ] - [ 0.0013424300000000, -0.0014548600000000, 0.0002288800000000 ] - [ -0.0013424300000000, -0.0014548600000000, -0.0002288800000000 ] - [ -0.0010904100000000, -0.0016562300000000, -0.0002045100000000 ] - [ 0.0004589600000000, -0.0005471900000000, -0.0004081200000000 ] - [ 0.0010734800000000, 0.0025256900000000, 0.0002873700000000 ] - [ -0.0010734800000000, 0.0025256900000000, -0.0002873700000000 ] - [ -0.0005133100000000, -0.0003725400000000, -0.0000271400000000 ] - [ -0.0020899300000000, -0.0005550000000000, 0.0005438900000000 ] - [ 0.0002297600000000, -0.0015660000000000, -0.0003164600000000 ] - [ 0.0003482100000000, -0.0014470900000000, 0.0002383600000000 ] - [ 0.0001194800000000, -0.0012254100000000, 0.0001780600000000 ] - [ 0.0000722800000000, -0.0005241800000000, -0.0000643400000000 ] - [ -0.0003872000000000, -0.0005575200000000, 0.0001578100000000 ] - [ 0.0005133100000000, -0.0003725400000000, 0.0000271400000000 ] - [ -0.0003482100000000, -0.0014470900000000, -0.0002383600000000 ] - [ -0.0019074600000000, -0.0026851800000000, 0.0003009100000000 ] - [ -0.0004589600000000, -0.0005471900000000, 0.0004081200000000 ] - [ -0.0000722800000000, -0.0005241800000000, 0.0000643400000000 ] - [ 0.0019074600000000, -0.0026851800000000, -0.0003009100000000 ] - [ -0.0002297600000000, -0.0015660000000000, 0.0003164600000000 ] - [ -0.0003203000000000, -0.0009706300000000, -0.0009408200000000 ] - [ -0.0001194800000000, -0.0012254100000000, -0.0001780600000000 ] - [ 0.0003203000000000, -0.0009706300000000, 0.0009408200000000 ] - [ 0.0003872000000000, -0.0005575200000000, -0.0001578100000000 ] - [ 0.0010904100000000, -0.0016562300000000, 0.0002045100000000 ] - [ 0.0020899300000000, -0.0005550000000000, -0.0005438900000000 ] - [ -0.0007352500000000, -0.0003103600000000, -0.0001236200000000 ] - [ 0.0018418500000000, 0.0019015100000000, 0.0005928500000000 ] - [ -0.0001068200000000, -0.0003961200000000, -0.0002734400000000 ] - [ 0.0001068200000000, -0.0003961200000000, 0.0002734400000000 ] - [ -0.0007367200000000, 0.0002065200000000, 0.0003610400000000 ] - [ -0.0003068900000000, -0.0001690100000000, -0.0003634300000000 ] - [ -0.0014222600000000, 0.0032524200000000, 0.0002263700000000 ] - [ -0.0003192900000000, 0.0038405200000000, 0.0011045400000000 ] - [ 0.0002612800000000, 0.0006656600000000, 0.0004620200000000 ] - [ -0.0003038300000000, 0.0006911700000000, -0.0008987200000000 ] - [ -0.0011988800000000, 0.0018996100000000, -0.0007064100000000 ] - [ 0.0007367200000000, 0.0002065200000000, -0.0003610400000000 ] - [ 0.0003192900000000, 0.0038405200000000, -0.0011045400000000 ] - [ -0.0002589100000000, -0.0001210400000000, -0.0001471200000000 ] - [ -0.0018418500000000, 0.0019015100000000, -0.0005928500000000 ] - [ 0.0003038300000000, 0.0006911700000000, 0.0008987200000000 ] - [ 0.0002589100000000, -0.0001210400000000, 0.0001471200000000 ] - [ 0.0014222600000000, 0.0032524200000000, -0.0002263700000000 ] - [ -0.0002019400000000, 0.0000834500000000, -0.0007752400000000 ] - [ -0.0002612800000000, 0.0006656600000000, -0.0004620200000000 ] - [ 0.0002019400000000, 0.0000834500000000, 0.0007752400000000 ] - [ 0.0011988800000000, 0.0018996100000000, 0.0007064100000000 ] - [ 0.0007352500000000, -0.0003103600000000, 0.0001236200000000 ] - [ 0.0003068900000000, -0.0001690100000000, 0.0003634300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0233788100000000, 0.0000000000000000 ] - [ -0.0000635200000000, -0.0011443500000000, -0.0000285500000000 ] - [ 0.0000000000000000, 0.0038745900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0050766900000000, 0.0000000000000000 ] - [ 0.0000635200000000, -0.0011443500000000, 0.0000285500000000 ] - [ 0.0000000000000000, -0.0015077800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008134800000000, 0.0000000000000000 ] - [ 0.0000857800000000, 0.0006244400000000, -0.0000573900000000 ] - [ 0.0000000000000000, -0.0000526300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006880500000000, 0.0000000000000000 ] - [ -0.0000857800000000, 0.0006244400000000, 0.0000573900000000 ] - [ 0.0000000000000000, -0.0007266900000000, 0.0000000000000000 ] - [ -0.0014415400000000, -0.0020897800000000, -0.0007029300000000 ] - [ 0.0015358800000000, -0.0019416100000000, 0.0001435300000000 ] - [ 0.0014415400000000, -0.0020897800000000, 0.0007029300000000 ] - [ -0.0015358800000000, -0.0019416100000000, -0.0001435300000000 ] - [ -0.0047694700000000, 0.0008596900000000, -0.0045118500000000 ] - [ 0.0048569600000000, 0.0018023600000000, -0.0005363100000000 ] - [ 0.0047694700000000, 0.0008596900000000, 0.0045118500000000 ] - [ -0.0048569600000000, 0.0018023600000000, 0.0005363100000000 ] - [ -0.0000327800000000, -0.0019963100000000, -0.0004400800000000 ] - [ 0.0000000000000000, -0.0126906300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0029030300000000, 0.0000000000000000 ] - [ 0.0000327800000000, -0.0019963100000000, 0.0004400800000000 ] - [ -0.0012636300000000, -0.0015781700000000, -0.0000809000000000 ] - [ 0.0012636300000000, -0.0015781700000000, 0.0000809000000000 ] - [ -0.0013939100000000, 0.0038443000000000, -0.0052610900000000 ] - [ 0.0000000000000000, -0.0007659400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002514400000000, 0.0000000000000000 ] - [ 0.0013939100000000, 0.0038443000000000, 0.0052610900000000 ] - [ -0.0021441900000000, 0.0018403600000000, -0.0001942700000000 ] - [ 0.0021441900000000, 0.0018403600000000, 0.0001942700000000 ] - [ 0.0008454300000000, 0.0015667000000000, 0.0002606100000000 ] - [ 0.0001541100000000, 0.0003873100000000, 0.0000075900000000 ] - [ -0.0014752700000000, -0.0025151800000000, -0.0009988000000000 ] - [ 0.0014752700000000, -0.0025151800000000, 0.0009988000000000 ] - [ 0.0003635300000000, 0.0006477600000000, 0.0006095400000000 ] - [ 0.0017132000000000, 0.0007978000000000, -0.0011746100000000 ] - [ -0.0004292900000000, 0.0014755500000000, -0.0001865500000000 ] - [ -0.0001491800000000, 0.0015341700000000, 0.0002648800000000 ] - [ -0.0006638600000000, 0.0007373400000000, 0.0001185400000000 ] - [ 0.0005408700000000, 0.0006817900000000, -0.0003358600000000 ] - [ -0.0001530200000000, 0.0010456400000000, 0.0001401500000000 ] - [ -0.0003635300000000, 0.0006477600000000, -0.0006095400000000 ] - [ 0.0001491800000000, 0.0015341700000000, -0.0002648800000000 ] - [ 0.0021472300000000, 0.0027620800000000, -0.0003498300000000 ] - [ -0.0001541100000000, 0.0003873100000000, -0.0000075900000000 ] - [ -0.0005408700000000, 0.0006817900000000, 0.0003358600000000 ] - [ -0.0021472300000000, 0.0027620800000000, 0.0003498300000000 ] - [ 0.0004292900000000, 0.0014755500000000, 0.0001865500000000 ] - [ 0.0004709800000000, 0.0006917200000000, 0.0003574800000000 ] - [ 0.0006638600000000, 0.0007373400000000, -0.0001185400000000 ] - [ -0.0004709800000000, 0.0006917200000000, -0.0003574800000000 ] - [ 0.0001530200000000, 0.0010456400000000, -0.0001401500000000 ] - [ -0.0008454300000000, 0.0015667000000000, -0.0002606100000000 ] - [ -0.0017132000000000, 0.0007978000000000, 0.0011746100000000 ] - [ 0.0004887600000000, 0.0002219200000000, 0.0001722800000000 ] - [ -0.0011567700000000, -0.0021359000000000, -0.0009475200000000 ] - [ -0.0002774900000000, 0.0001324400000000, -0.0003627100000000 ] - [ 0.0002774900000000, 0.0001324400000000, 0.0003627100000000 ] - [ 0.0005805500000000, 0.0000877300000000, 0.0002260000000000 ] - [ -0.0000769600000000, 0.0004305600000000, -0.0002717900000000 ] - [ 0.0012169500000000, -0.0033487200000000, -0.0007316400000000 ] - [ 0.0005196800000000, -0.0037509900000000, -0.0006141000000000 ] - [ -0.0008096000000000, -0.0011462800000000, -0.0001621700000000 ] - [ 0.0009151200000000, -0.0005189600000000, 0.0004911200000000 ] - [ 0.0006561100000000, -0.0014145100000000, 0.0010058100000000 ] - [ -0.0005805500000000, 0.0000877300000000, -0.0002260000000000 ] - [ -0.0005196800000000, -0.0037509900000000, 0.0006141000000000 ] - [ 0.0005023600000000, 0.0002077100000000, 0.0000976700000000 ] - [ 0.0011567700000000, -0.0021359000000000, 0.0009475200000000 ] - [ -0.0009151200000000, -0.0005189600000000, -0.0004911200000000 ] - [ -0.0005023600000000, 0.0002077100000000, -0.0000976700000000 ] - [ -0.0012169500000000, -0.0033487200000000, 0.0007316400000000 ] - [ 0.0003556600000000, -0.0003751700000000, 0.0001882900000000 ] - [ 0.0008096000000000, -0.0011462800000000, 0.0001621700000000 ] - [ -0.0003556600000000, -0.0003751700000000, -0.0001882900000000 ] - [ -0.0006561100000000, -0.0014145100000000, -0.0010058100000000 ] - [ -0.0004887600000000, 0.0002219200000000, -0.0001722800000000 ] - [ 0.0000769600000000, 0.0004305600000000, 0.0002717900000000 ]- atom: 1 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ 0.0117986000000000, -0.0004736200000000, -0.0239089500000000 ] - [ 0.0000002700000000, 0.0000003000000000, -0.0000021900000000 ] - [ -0.0051816500000000, 0.0004058500000000, 0.0112712100000000 ] - [ 0.0004446300000000, 0.0006998600000000, -0.0010655000000000 ] - [ -0.0000000300000000, -0.0000009100000000, -0.0000012600000000 ] - [ -0.0001883900000000, -0.0006863000000000, 0.0004293400000000 ] - [ -0.0000129400000000, -0.0003921600000000, 0.0000318100000000 ] - [ 0.0000088000000000, 0.0000024800000000, 0.0000046300000000 ] - [ 0.0000142700000000, 0.0003918800000000, -0.0000315200000000 ] - [ -0.0000846000000000, 0.0006898500000000, 0.0000315200000000 ] - [ 0.0000086600000000, -0.0000020900000000, 0.0000042100000000 ] - [ 0.0000929500000000, -0.0006895600000000, -0.0000217700000000 ] - [ -0.0002283600000000, 0.0001137800000000, -0.0000241200000000 ] - [ -0.0000907000000000, 0.0003827200000000, -0.0002764200000000 ] - [ 0.0000873200000000, -0.0003641200000000, 0.0002851000000000 ] - [ 0.0002177500000000, -0.0001325700000000, 0.0000342200000000 ] - [ 0.0023753800000000, 0.0024989600000000, 0.0013155000000000 ] - [ -0.0035254300000000, 0.0028136600000000, -0.0012609700000000 ] - [ 0.0026796300000000, -0.0027445600000000, 0.0016413000000000 ] - [ -0.0032262400000000, -0.0025693900000000, -0.0009775200000000 ] - [ 0.0002871000000000, -0.0001130300000000, 0.0004124500000000 ] - [ -0.0006496900000000, -0.0003272600000000, -0.0047586300000000 ] - [ 0.0012684800000000, 0.0002928600000000, 0.0051148800000000 ] - [ -0.0005080200000000, -0.0003138000000000, 0.0004496400000000 ] - [ -0.0002786300000000, 0.0001286600000000, -0.0004216000000000 ] - [ 0.0005141000000000, 0.0002968400000000, -0.0004552800000000 ] - [ 0.0044447500000000, 0.0034934800000000, 0.0005126800000000 ] - [ -0.0003679700000000, -0.0003085500000000, 0.0004317300000000 ] - [ 0.0003729300000000, 0.0003080700000000, -0.0004313100000000 ] - [ 0.0036578100000000, -0.0039212300000000, 0.0005268300000000 ] - [ -0.0035656600000000, -0.0029756900000000, 0.0008606100000000 ] - [ -0.0027894700000000, 0.0033956200000000, 0.0008105200000000 ] - [ -0.0001904000000000, 0.0000740500000000, -0.0008578300000000 ] - [ 0.0003327400000000, -0.0001361300000000, -0.0003380800000000 ] - [ -0.0005994900000000, -0.0004411900000000, 0.0019928400000000 ] - [ -0.0002076200000000, 0.0002142100000000, 0.0026432800000000 ] - [ -0.0000883300000000, 0.0007503200000000, 0.0005118700000000 ] - [ 0.0007181300000000, 0.0020265300000000, -0.0024232000000000 ] - [ -0.0000417800000000, -0.0000601100000000, -0.0001811400000000 ] - [ 0.0000451700000000, 0.0000707600000000, 0.0001835000000000 ] - [ -0.0003424400000000, -0.0002659400000000, 0.0002416800000000 ] - [ 0.0002789700000000, 0.0000151400000000, -0.0000730300000000 ] - [ -0.0001934100000000, 0.0002182000000000, 0.0000566600000000 ] - [ 0.0000636500000000, -0.0004660000000000, -0.0000735900000000 ] - [ -0.0001535700000000, 0.0000186100000000, -0.0003194500000000 ] - [ 0.0002237100000000, -0.0000009800000000, 0.0007576800000000 ] - [ -0.0002795100000000, -0.0000248100000000, 0.0000619800000000 ] - [ -0.0003326100000000, 0.0001446800000000, 0.0003286500000000 ] - [ -0.0000268100000000, 0.0000940600000000, 0.0008087800000000 ] - [ 0.0001565000000000, -0.0000279500000000, 0.0003226000000000 ] - [ 0.0000877200000000, -0.0007715900000000, -0.0004969000000000 ] - [ 0.0001945100000000, -0.0002227500000000, -0.0000565600000000 ] - [ -0.0000651400000000, 0.0004897800000000, 0.0000841800000000 ] - [ 0.0003446300000000, 0.0002702500000000, -0.0002416200000000 ] - [ 0.0000476500000000, -0.0001552600000000, -0.0009050900000000 ] - [ 0.0010991900000000, -0.0017543400000000, -0.0018053200000000 ] - [ -0.0006652800000000, -0.0002133100000000, 0.0000265200000000 ] - [ -0.0006639100000000, 0.0007028600000000, 0.0016659300000000 ] - [ -0.0001685200000000, -0.0000930100000000, -0.0004277300000000 ] - [ 0.0002149500000000, -0.0001680000000000, 0.0002070500000000 ] - [ 0.0000623300000000, 0.0013239300000000, 0.0009302800000000 ] - [ -0.0002146100000000, 0.0001689900000000, -0.0002049700000000 ] - [ -0.0039254700000000, 0.0012027400000000, 0.0011393200000000 ] - [ -0.0000311700000000, -0.0001048700000000, 0.0029655700000000 ] - [ 0.0008726400000000, -0.0005880600000000, -0.0003255000000000 ] - [ 0.0009404700000000, 0.0007835000000000, -0.0014851700000000 ] - [ -0.0015429200000000, -0.0000952000000000, 0.0005812100000000 ] - [ 0.0002150700000000, -0.0010438700000000, 0.0003508000000000 ] - [ -0.0003092000000000, 0.0001843400000000, 0.0023187800000000 ] - [ 0.0006680600000000, 0.0002121100000000, -0.0000233100000000 ] - [ -0.0012793000000000, -0.0008596600000000, 0.0020615700000000 ] - [ 0.0003400300000000, -0.0006254500000000, -0.0010801200000000 ] - [ 0.0004217500000000, -0.0001229800000000, 0.0000257000000000 ] - [ -0.0035486000000000, -0.0012474600000000, 0.0016254300000000 ] - [ -0.0000177600000000, -0.0012821500000000, -0.0008784500000000 ] - [ 0.0014153100000000, 0.0001040900000000, -0.0006248400000000 ] - [ -0.0001729300000000, 0.0009967300000000, -0.0002921300000000 ] - [ -0.0010050200000000, 0.0005874600000000, 0.0002839300000000 ] - [ -0.0004213200000000, 0.0001257900000000, -0.0000223600000000 ] - [ 0.0001682600000000, 0.0000919000000000, 0.0004294400000000 ]- atom: 2 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0004987300000000, -0.0003286000000000, -0.0002317000000000 ] - [ -0.0212606400000000, -0.0059700600000000, -0.0056757000000000 ] - [ -0.0004989800000000, 0.0004556200000000, -0.0002315200000000 ] - [ -0.0018458700000000, 0.0018655200000000, -0.0013147600000000 ] - [ -0.0016921500000000, -0.0000328900000000, -0.0066643900000000 ] - [ -0.0018323600000000, 0.0005035800000000, -0.0013235400000000 ] - [ 0.0013509100000000, -0.0004779600000000, 0.0006373200000000 ] - [ 0.0004281600000000, 0.0000576800000000, 0.0001905500000000 ] - [ 0.0013519600000000, 0.0003064800000000, 0.0006367600000000 ] - [ 0.0007564100000000, 0.0007205300000000, 0.0003475700000000 ] - [ 0.0004248300000000, 0.0000402500000000, 0.0002133400000000 ] - [ 0.0007571900000000, -0.0006582300000000, 0.0003475500000000 ] - [ 0.0023121800000000, -0.0030664300000000, 0.0001784400000000 ] - [ 0.0028750900000000, 0.0046317600000000, 0.0037163400000000 ] - [ 0.0031769200000000, 0.0044172000000000, 0.0040519100000000 ] - [ 0.0026310900000000, -0.0028299500000000, 0.0004702400000000 ] - [ -0.0003345100000000, -0.0018475300000000, -0.0002017700000000 ] - [ -0.0003350600000000, 0.0016248400000000, -0.0002910700000000 ] - [ -0.0000170000000000, 0.0013721200000000, 0.0000228200000000 ] - [ -0.0000146900000000, -0.0015912200000000, 0.0001113700000000 ] - [ 0.0043661100000000, -0.0030923700000000, 0.0038062900000000 ] - [ -0.0051260100000000, -0.0012416400000000, -0.0006800000000000 ] - [ -0.0050953000000000, -0.0006520000000000, -0.0006923400000000 ] - [ 0.0070406300000000, 0.0025900500000000, -0.0006908500000000 ] - [ 0.0036035100000000, -0.0026480900000000, 0.0037958800000000 ] - [ 0.0078902800000000, 0.0030401100000000, -0.0007483400000000 ] - [ 0.0007695400000000, -0.0007130900000000, -0.0004648900000000 ] - [ 0.0019959100000000, -0.0000005100000000, 0.0022173200000000 ] - [ 0.0019963900000000, 0.0006084200000000, 0.0022140100000000 ] - [ -0.0000225700000000, 0.0005962300000000, -0.0004336600000000 ] - [ -0.0000259600000000, -0.0002873300000000, -0.0004323300000000 ] - [ 0.0007731500000000, 0.0010221400000000, -0.0004663400000000 ] - [ 0.0018144100000000, 0.0019116200000000, 0.0008743400000000 ] - [ -0.0015585400000000, -0.0012528900000000, -0.0013619800000000 ] - [ 0.0010117600000000, -0.0000284500000000, 0.0002835100000000 ] - [ 0.0014490600000000, -0.0003348000000000, 0.0009999600000000 ] - [ -0.0013896200000000, 0.0024709300000000, 0.0001533600000000 ] - [ 0.0010576800000000, -0.0000669400000000, 0.0003602400000000 ] - [ -0.0024111800000000, 0.0007253000000000, -0.0003764400000000 ] - [ -0.0022087400000000, 0.0008120900000000, 0.0001229600000000 ] - [ 0.0022170900000000, 0.0001946400000000, -0.0002898300000000 ] - [ -0.0007172100000000, 0.0008567800000000, -0.0010910700000000 ] - [ 0.0017514000000000, -0.0001931200000000, 0.0025843400000000 ] - [ -0.0011274500000000, -0.0019509100000000, 0.0007249000000000 ] - [ -0.0013745500000000, -0.0001467600000000, -0.0012062700000000 ] - [ 0.0020741800000000, 0.0020029000000000, 0.0008271500000000 ] - [ -0.0013191900000000, 0.0006928200000000, -0.0006864300000000 ] - [ -0.0021755000000000, -0.0010968000000000, -0.0009644300000000 ] - [ 0.0027885600000000, -0.0002458100000000, 0.0003076300000000 ] - [ -0.0011811300000000, -0.0002386300000000, -0.0006904500000000 ] - [ -0.0012355000000000, 0.0022001500000000, -0.0004357800000000 ] - [ 0.0022573400000000, -0.0006476700000000, 0.0022086200000000 ] - [ -0.0012811400000000, -0.0022308900000000, 0.0013059500000000 ] - [ 0.0024337800000000, 0.0005615200000000, -0.0004965500000000 ] - [ 0.0030309700000000, -0.0003307000000000, 0.0002639000000000 ] - [ 0.0013940100000000, 0.0002399300000000, 0.0009258600000000 ] - [ -0.0012524300000000, -0.0003236200000000, -0.0003548000000000 ] - [ 0.0003529700000000, -0.0005111200000000, -0.0001043200000000 ] - [ -0.0019325100000000, -0.0010789600000000, -0.0022698300000000 ] - [ -0.0012811700000000, 0.0006164500000000, -0.0013002900000000 ] - [ -0.0002316900000000, 0.0010364200000000, 0.0004792900000000 ] - [ -0.0016635900000000, 0.0008791800000000, -0.0019336700000000 ] - [ 0.0002430600000000, -0.0001070700000000, -0.0001040300000000 ] - [ 0.0004427200000000, -0.0000167900000000, 0.0004005300000000 ] - [ -0.0007327700000000, -0.0004667300000000, 0.0001043700000000 ] - [ 0.0005198900000000, 0.0003038100000000, -0.0000701000000000 ] - [ -0.0006614200000000, 0.0003320600000000, 0.0001107300000000 ] - [ -0.0000613700000000, -0.0010472800000000, -0.0000201500000000 ] - [ 0.0001495100000000, -0.0000467000000000, -0.0000851700000000 ] - [ -0.0010102000000000, -0.0002377500000000, -0.0004045500000000 ] - [ -0.0000943300000000, 0.0001433300000000, 0.0003306800000000 ] - [ -0.0002620200000000, -0.0003505300000000, 0.0002948100000000 ] - [ -0.0010813100000000, 0.0001550000000000, -0.0003254000000000 ] - [ 0.0003496900000000, -0.0001353400000000, 0.0004189700000000 ] - [ -0.0000806300000000, 0.0007511600000000, -0.0001046300000000 ] - [ -0.0001218600000000, -0.0001566800000000, -0.0001864700000000 ] - [ -0.0002115800000000, -0.0013342700000000, 0.0005648500000000 ] - [ -0.0001935800000000, 0.0000219300000000, -0.0001928500000000 ] - [ -0.0008393400000000, 0.0000690800000000, -0.0003743800000000 ] - [ -0.0015469500000000, -0.0008144800000000, -0.0016315400000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000056500000000, 0.0007525900000000, -0.0000023200000000 ] - [ -0.0059906900000000, -0.0257582700000000, 0.0058801300000000 ] - [ -0.0000058100000000, 0.0015359300000000, -0.0000016400000000 ] - [ 0.0012556300000000, 0.0050167400000000, -0.0029443000000000 ] - [ 0.0000330800000000, -0.0041172500000000, -0.0000516500000000 ] - [ 0.0012361900000000, 0.0035928200000000, -0.0029005700000000 ] - [ 0.0000379200000000, -0.0010172700000000, 0.0000200700000000 ] - [ 0.0000576200000000, 0.0005240800000000, 0.0000107100000000 ] - [ 0.0000378000000000, -0.0002328700000000, 0.0000201600000000 ] - [ 0.0000347300000000, 0.0008393100000000, -0.0000159200000000 ] - [ -0.0000402900000000, 0.0005481100000000, -0.0000065200000000 ] - [ 0.0000348700000000, -0.0005421800000000, -0.0000162200000000 ] - [ -0.0030566900000000, -0.0020379100000000, -0.0007593600000000 ] - [ 0.0056352700000000, -0.0013072200000000, 0.0030598500000000 ] - [ 0.0059709000000000, -0.0015808600000000, 0.0033788900000000 ] - [ -0.0027371500000000, -0.0017682300000000, -0.0004550400000000 ] - [ -0.0013148900000000, 0.0024708400000000, -0.0009339100000000 ] - [ 0.0008763500000000, 0.0021781500000000, 0.0006339500000000 ] - [ 0.0011803800000000, 0.0019335200000000, 0.0009430200000000 ] - [ -0.0010153600000000, 0.0027211400000000, -0.0006284500000000 ] - [ -0.0036573200000000, -0.0020054800000000, -0.0024877400000000 ] - [ -0.0032111000000000, 0.0071123500000000, 0.0025741600000000 ] - [ -0.0031990200000000, 0.0077763700000000, 0.0026099300000000 ] - [ 0.0030821100000000, -0.0012673900000000, -0.0000021900000000 ] - [ -0.0044246700000000, -0.0016131300000000, -0.0024661200000000 ] - [ 0.0038567600000000, -0.0008574000000000, -0.0000359500000000 ] - [ 0.0005246700000000, 0.0019261900000000, -0.0005345300000000 ] - [ -0.0000720800000000, 0.0001926300000000, 0.0003781300000000 ] - [ -0.0000705600000000, 0.0008143300000000, 0.0003771800000000 ] - [ -0.0004570700000000, 0.0022607300000000, 0.0002622500000000 ] - [ -0.0002677200000000, 0.0023521100000000, -0.0004926800000000 ] - [ 0.0003345700000000, 0.0026881200000000, 0.0002208100000000 ] - [ 0.0022656900000000, -0.0009832400000000, -0.0005683400000000 ] - [ -0.0004946400000000, 0.0000573400000000, -0.0001179000000000 ] - [ -0.0005955100000000, -0.0023687000000000, -0.0019226500000000 ] - [ 0.0016573100000000, -0.0023861400000000, 0.0013301100000000 ] - [ 0.0015997100000000, -0.0003544800000000, 0.0011696200000000 ] - [ 0.0012798900000000, -0.0021340600000000, 0.0006928500000000 ] - [ -0.0013957500000000, 0.0021691100000000, -0.0000254600000000 ] - [ -0.0012032600000000, 0.0022605500000000, 0.0004768600000000 ] - [ -0.0003860000000000, 0.0019670300000000, -0.0000190300000000 ] - [ 0.0008902200000000, 0.0002796200000000, 0.0000616900000000 ] - [ -0.0007862300000000, 0.0031130300000000, -0.0019614000000000 ] - [ -0.0005702200000000, -0.0000039700000000, -0.0007396900000000 ] - [ 0.0010623100000000, 0.0027184200000000, -0.0003580900000000 ] - [ 0.0024922700000000, -0.0008992100000000, -0.0006093700000000 ] - [ 0.0002850800000000, 0.0001107700000000, 0.0004654800000000 ] - [ -0.0011011700000000, 0.0002252000000000, 0.0002893400000000 ] - [ -0.0002892600000000, 0.0037344400000000, 0.0002102100000000 ] - [ 0.0012540100000000, 0.0026274200000000, 0.0001442400000000 ] - [ 0.0017462000000000, -0.0006472400000000, 0.0005763800000000 ] - [ -0.0002822300000000, 0.0026294000000000, -0.0023065200000000 ] - [ -0.0007270300000000, -0.0002976000000000, -0.0001492900000000 ] - [ 0.0001128500000000, 0.0024403300000000, -0.0003112700000000 ] - [ -0.0000129600000000, 0.0039777100000000, 0.0003097100000000 ] - [ -0.0002210200000000, -0.0021070800000000, -0.0012848900000000 ] - [ 0.0000095000000000, -0.0003493400000000, 0.0000483200000000 ] - [ -0.0002686900000000, -0.0011337000000000, -0.0006866500000000 ] - [ -0.0009133000000000, -0.0004130400000000, -0.0011215600000000 ] - [ 0.0004931900000000, -0.0001102200000000, 0.0004126700000000 ] - [ 0.0001777400000000, -0.0003952100000000, 0.0001146000000000 ] - [ 0.0001103000000000, 0.0001484100000000, -0.0002205100000000 ] - [ 0.0000971200000000, -0.0019502300000000, -0.0003432400000000 ] - [ 0.0002930300000000, -0.0018593400000000, 0.0001592000000000 ] - [ -0.0005415600000000, -0.0011130500000000, -0.0000521000000000 ] - [ 0.0007949100000000, -0.0009143400000000, 0.0004459500000000 ] - [ -0.0000676000000000, -0.0005636200000000, 0.0004129900000000 ] - [ -0.0003114300000000, -0.0008223600000000, -0.0000775900000000 ] - [ -0.0002878700000000, -0.0016429700000000, -0.0001111300000000 ] - [ 0.0002569800000000, -0.0002583600000000, -0.0000006800000000 ] - [ 0.0001874900000000, -0.0010778900000000, 0.0008511100000000 ] - [ -0.0008759900000000, -0.0009711900000000, -0.0002846700000000 ] - [ -0.0001762400000000, -0.0002040700000000, -0.0000939600000000 ] - [ -0.0000909100000000, -0.0017304500000000, 0.0003910100000000 ] - [ 0.0003312000000000, -0.0006731900000000, -0.0004663200000000 ] - [ 0.0004690400000000, -0.0010516300000000, 0.0001132600000000 ] - [ -0.0004644400000000, -0.0011005700000000, 0.0005030700000000 ] - [ -0.0000053400000000, -0.0006245300000000, -0.0003514100000000 ] - [ 0.0000693600000000, -0.0002945300000000, -0.0001427800000000 ] - [ -0.0005295200000000, -0.0001538100000000, -0.0004862800000000 ]- atom: 2 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ -0.0000019000000000, -0.0003920900000000, -0.0000024800000000 ] - [ 0.0039082400000000, 0.0078594500000000, -0.0297056500000000 ] - [ -0.0000017900000000, 0.0003915800000000, -0.0000027600000000 ] - [ -0.0003154300000000, -0.0023447600000000, 0.0006490800000000 ] - [ -0.0053764400000000, 0.0000609500000000, 0.0122355800000000 ] - [ -0.0003098700000000, -0.0037387600000000, 0.0006343500000000 ] - [ 0.0000005900000000, -0.0003038700000000, 0.0000003600000000 ] - [ -0.0000075700000000, -0.0000145200000000, 0.0000121600000000 ] - [ 0.0000004500000000, 0.0004801500000000, 0.0000010600000000 ] - [ 0.0000004900000000, 0.0006281800000000, -0.0000072200000000 ] - [ 0.0000147100000000, -0.0000110600000000, -0.0000095200000000 ] - [ 0.0000007000000000, -0.0007517200000000, -0.0000069500000000 ] - [ -0.0019301200000000, 0.0005201400000000, 0.0007097300000000 ] - [ 0.0024237700000000, 0.0011096500000000, -0.0007911500000000 ] - [ 0.0027237700000000, 0.0008547000000000, -0.0004948500000000 ] - [ -0.0016058800000000, 0.0007675300000000, 0.0010258900000000 ] - [ -0.0002654900000000, -0.0003872700000000, -0.0005547800000000 ] - [ -0.0000693500000000, -0.0001745900000000, 0.0002521700000000 ] - [ 0.0002408600000000, -0.0004260400000000, 0.0005628800000000 ] - [ 0.0000456200000000, -0.0001396800000000, -0.0002451900000000 ] - [ 0.0053243000000000, -0.0022327000000000, -0.0001320300000000 ] - [ -0.0001996900000000, 0.0032838900000000, 0.0004869200000000 ] - [ -0.0001603100000000, 0.0039085400000000, 0.0004679500000000 ] - [ -0.0052380200000000, -0.0020061800000000, 0.0008769100000000 ] - [ 0.0045333700000000, -0.0018074900000000, -0.0000896600000000 ] - [ -0.0044222000000000, -0.0015718600000000, 0.0008410200000000 ] - [ 0.0002714100000000, -0.0002626500000000, 0.0003886500000000 ] - [ -0.0000028800000000, -0.0001870400000000, 0.0000761600000000 ] - [ -0.0000037100000000, 0.0004293600000000, 0.0000799000000000 ] - [ -0.0002588500000000, -0.0002275200000000, -0.0004620100000000 ] - [ -0.0005214800000000, 0.0001623500000000, 0.0004240500000000 ] - [ 0.0005361000000000, 0.0001993900000000, -0.0005006700000000 ] - [ 0.0008283800000000, -0.0016016900000000, -0.0008710600000000 ] - [ 0.0011454300000000, 0.0006707100000000, 0.0009682100000000 ] - [ -0.0003750900000000, -0.0006906400000000, -0.0010327200000000 ] - [ 0.0004906900000000, -0.0007360600000000, 0.0010029800000000 ] - [ -0.0008041500000000, 0.0008888000000000, 0.0014267100000000 ] - [ 0.0001018600000000, -0.0004749100000000, 0.0003709700000000 ] - [ 0.0012275300000000, -0.0004652400000000, -0.0006201700000000 ] - [ 0.0014266700000000, -0.0003761600000000, -0.0001176700000000 ] - [ -0.0016480000000000, -0.0007595800000000, 0.0014244900000000 ] - [ -0.0003983700000000, 0.0006855800000000, -0.0012033000000000 ] - [ 0.0008938200000000, -0.0011857900000000, 0.0050465100000000 ] - [ 0.0008271500000000, 0.0009449200000000, -0.0013098700000000 ] - [ -0.0014335500000000, -0.0003262700000000, 0.0001271000000000 ] - [ 0.0010774500000000, -0.0014898300000000, -0.0009312100000000 ] - [ -0.0010062000000000, 0.0005204000000000, -0.0007977300000000 ] - [ 0.0005307400000000, 0.0008295800000000, 0.0013670300000000 ] - [ -0.0005241500000000, 0.0008732200000000, 0.0012736800000000 ] - [ -0.0012319300000000, -0.0004141900000000, 0.0006293400000000 ] - [ -0.0006502500000000, 0.0006049300000000, 0.0008487300000000 ] - [ 0.0013169200000000, -0.0015971400000000, 0.0045848000000000 ] - [ 0.0006768100000000, 0.0006632300000000, -0.0007263400000000 ] - [ -0.0012623600000000, -0.0003267600000000, 0.0011694900000000 ] - [ -0.0002772000000000, 0.0008116400000000, 0.0012325700000000 ] - [ 0.0000015800000000, -0.0004286600000000, -0.0003944500000000 ] - [ -0.0001376800000000, -0.0000431900000000, 0.0000391100000000 ] - [ 0.0004396800000000, 0.0001460200000000, -0.0000119200000000 ] - [ -0.0003693200000000, -0.0002673300000000, -0.0005371100000000 ] - [ 0.0002728200000000, -0.0002093400000000, 0.0003962300000000 ] - [ 0.0000554200000000, -0.0000850800000000, 0.0002423100000000 ] - [ -0.0001117800000000, 0.0000530600000000, -0.0002414500000000 ] - [ -0.0001113000000000, -0.0000202000000000, -0.0001465800000000 ] - [ 0.0000861900000000, 0.0000691900000000, 0.0003567800000000 ] - [ -0.0002776900000000, -0.0002043400000000, 0.0002294200000000 ] - [ 0.0001626400000000, 0.0003027500000000, -0.0003726300000000 ] - [ -0.0002744100000000, 0.0002904700000000, 0.0000819800000000 ] - [ -0.0000793100000000, -0.0001945700000000, -0.0002126400000000 ] - [ -0.0000795300000000, 0.0001002800000000, -0.0003435300000000 ] - [ 0.0001062500000000, 0.0000456600000000, -0.0000096600000000 ] - [ -0.0004478200000000, 0.0001406700000000, 0.0000287700000000 ] - [ -0.0001724200000000, 0.0003072600000000, 0.0003898800000000 ] - [ -0.0001031900000000, 0.0000571200000000, -0.0000127800000000 ] - [ 0.0001193300000000, 0.0000118700000000, 0.0001597800000000 ] - [ 0.0002084300000000, -0.0003691400000000, -0.0003400800000000 ] - [ 0.0002628500000000, -0.0001975300000000, -0.0002159400000000 ] - [ -0.0002305100000000, -0.0004749700000000, 0.0003695400000000 ] - [ 0.0002604100000000, 0.0002839600000000, -0.0000693600000000 ] - [ 0.0001416600000000, -0.0000308800000000, -0.0000625100000000 ] - [ 0.0000121100000000, -0.0000078700000000, 0.0000944100000000 ]- atom: 4 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0021288000000000, -0.0004029400000000, -0.0005023800000000 ] - [ -0.0018333800000000, 0.0012456100000000, -0.0011998500000000 ] - [ -0.0009144800000000, 0.0003906900000000, -0.0006305300000000 ] - [ -0.0305673700000000, 0.0004690600000000, -0.0053857700000000 ] - [ -0.0018451700000000, -0.0012254200000000, -0.0011920900000000 ] - [ -0.0004351500000000, -0.0006892300000000, -0.0002763400000000 ] - [ 0.0008454200000000, -0.0003927600000000, 0.0002994800000000 ] - [ 0.0007562400000000, 0.0000352800000000, 0.0003520700000000 ] - [ 0.0009549500000000, 0.0003909200000000, 0.0005458400000000 ] - [ 0.0004518700000000, 0.0006901600000000, 0.0002133400000000 ] - [ 0.0007564000000000, -0.0000343000000000, 0.0003515800000000 ] - [ 0.0012111400000000, -0.0006889700000000, 0.0006750900000000 ] - [ 0.0010280600000000, 0.0012207300000000, 0.0018866300000000 ] - [ 0.0001140900000000, 0.0017144800000000, -0.0000974400000000 ] - [ 0.0013204900000000, -0.0014745000000000, 0.0021868300000000 ] - [ 0.0004202000000000, -0.0014654900000000, 0.0002113700000000 ] - [ -0.0000586500000000, 0.0009026400000000, -0.0002410700000000 ] - [ 0.0062684200000000, 0.0043470200000000, -0.0018573200000000 ] - [ 0.0002544000000000, -0.0011526100000000, 0.0000703400000000 ] - [ 0.0065366700000000, -0.0040433100000000, -0.0015244500000000 ] - [ 0.0000413100000000, -0.0009069200000000, 0.0001763200000000 ] - [ -0.0016562600000000, -0.0003075700000000, -0.0006025100000000 ] - [ -0.0048252800000000, 0.0002995100000000, -0.0138945100000000 ] - [ -0.0007480700000000, 0.0004796300000000, 0.0002134800000000 ] - [ 0.0063835200000000, 0.0042298600000000, 0.0022662600000000 ] - [ 0.0072048800000000, -0.0038861900000000, 0.0022612000000000 ] - [ 0.0016963900000000, -0.0044556900000000, 0.0045222100000000 ] - [ 0.0035946200000000, -0.0003091900000000, 0.0014558500000000 ] - [ 0.0013402000000000, 0.0003080300000000, 0.0008694800000000 ] - [ 0.0009106700000000, 0.0040510900000000, 0.0045655400000000 ] - [ 0.0003697200000000, 0.0012433300000000, -0.0002147500000000 ] - [ 0.0011632600000000, -0.0008143100000000, -0.0002501500000000 ] - [ 0.0031883500000000, 0.0002739100000000, 0.0007769300000000 ] - [ 0.0001103100000000, -0.0002849400000000, -0.0003014300000000 ] - [ 0.0004957200000000, 0.0001643100000000, 0.0002717500000000 ] - [ 0.0008797600000000, -0.0004254800000000, 0.0009081800000000 ] - [ -0.0031351600000000, -0.0001116500000000, 0.0007942500000000 ] - [ 0.0020126400000000, -0.0007482700000000, 0.0029930600000000 ] - [ -0.0017421000000000, 0.0018332300000000, -0.0004410100000000 ] - [ -0.0001009900000000, -0.0006785600000000, -0.0001399400000000 ] - [ 0.0010376200000000, -0.0001921200000000, 0.0003286300000000 ] - [ -0.0010897300000000, -0.0000875700000000, -0.0015699700000000 ] - [ 0.0000413700000000, 0.0005540300000000, 0.0003905000000000 ] - [ -0.0030056300000000, 0.0004015700000000, 0.0002192600000000 ] - [ -0.0002974200000000, 0.0007689800000000, -0.0006432200000000 ] - [ 0.0010600400000000, 0.0004619900000000, 0.0001307700000000 ] - [ -0.0005001900000000, 0.0001243200000000, 0.0000994900000000 ] - [ -0.0017031600000000, 0.0002573600000000, -0.0011748100000000 ] - [ 0.0008131800000000, -0.0003749300000000, 0.0001793900000000 ] - [ -0.0015506400000000, -0.0019102700000000, 0.0000653600000000 ] - [ 0.0001369300000000, -0.0000431700000000, -0.0002522000000000 ] - [ 0.0014737000000000, -0.0003773200000000, -0.0000067300000000 ] - [ -0.0000163100000000, -0.0002395700000000, 0.0003297600000000 ] - [ 0.0005745700000000, -0.0000668800000000, 0.0000901000000000 ] - [ 0.0034474800000000, -0.0003546500000000, 0.0007162300000000 ] - [ 0.0024567500000000, 0.0010578800000000, 0.0035842500000000 ] - [ -0.0009414700000000, -0.0003039400000000, -0.0001911900000000 ] - [ 0.0059885400000000, 0.0043579600000000, 0.0035960500000000 ] - [ -0.0018096500000000, -0.0007179300000000, -0.0016484300000000 ] - [ -0.0014281600000000, 0.0004586600000000, -0.0010164700000000 ] - [ -0.0002099700000000, 0.0000827800000000, 0.0001917600000000 ] - [ -0.0008999800000000, 0.0004890900000000, -0.0010555600000000 ] - [ -0.0001135700000000, 0.0013157000000000, 0.0000320700000000 ] - [ 0.0008407800000000, -0.0020122100000000, -0.0005073900000000 ] - [ -0.0007711400000000, 0.0000948000000000, 0.0000684800000000 ] - [ 0.0003889300000000, -0.0002416000000000, 0.0000881000000000 ] - [ -0.0018412600000000, 0.0014800700000000, -0.0009082100000000 ] - [ -0.0000579700000000, 0.0001992200000000, -0.0003908600000000 ] - [ 0.0006392900000000, 0.0020967900000000, -0.0010095500000000 ] - [ -0.0021714600000000, -0.0005752000000000, -0.0004734400000000 ] - [ 0.0051553600000000, -0.0042800800000000, 0.0038185600000000 ] - [ -0.0002233400000000, 0.0004017000000000, 0.0004878000000000 ] - [ -0.0024173700000000, 0.0006624500000000, -0.0004244100000000 ] - [ 0.0000867000000000, -0.0014101800000000, 0.0005362800000000 ] - [ -0.0002596100000000, -0.0002388700000000, -0.0011416000000000 ] - [ -0.0002321100000000, -0.0005842300000000, -0.0002295000000000 ] - [ -0.0004088400000000, -0.0000441200000000, -0.0005617600000000 ] - [ -0.0012959700000000, -0.0009901500000000, -0.0012011700000000 ] - [ -0.0006977000000000, 0.0002162200000000, -0.0002405100000000 ] - [ -0.0005174100000000, -0.0002277900000000, -0.0004213900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0053746900000000, 0.0000000000000000 ] - [ 0.0011854400000000, 0.0042816900000000, -0.0027782300000000 ] - [ 0.0000000000000000, 0.0012100400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0330152600000000, 0.0000000000000000 ] - [ -0.0011854400000000, 0.0042816900000000, 0.0027782300000000 ] - [ 0.0000000000000000, 0.0000900900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003901500000000, 0.0000000000000000 ] - [ 0.0000309900000000, 0.0001472400000000, -0.0000535400000000 ] - [ 0.0000000000000000, 0.0004306000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010184400000000, 0.0000000000000000 ] - [ -0.0000309900000000, 0.0001472400000000, 0.0000535400000000 ] - [ 0.0000000000000000, -0.0012121900000000, 0.0000000000000000 ] - [ 0.0006955300000000, -0.0028059700000000, 0.0015667800000000 ] - [ 0.0003813100000000, 0.0022208100000000, 0.0002022300000000 ] - [ -0.0006955300000000, -0.0028059700000000, -0.0015667800000000 ] - [ -0.0003813100000000, 0.0022208100000000, -0.0002022300000000 ] - [ 0.0004513200000000, 0.0021190800000000, -0.0001218700000000 ] - [ 0.0049860500000000, -0.0014949900000000, -0.0008663800000000 ] - [ -0.0004513200000000, 0.0021190800000000, 0.0001218700000000 ] - [ -0.0049860500000000, -0.0014949900000000, 0.0008663800000000 ] - [ -0.0007361000000000, 0.0008813200000000, 0.0002210900000000 ] - [ 0.0000000000000000, 0.0024006100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0090257200000000, 0.0000000000000000 ] - [ 0.0007361000000000, 0.0008813200000000, -0.0002210900000000 ] - [ 0.0061973900000000, -0.0019681600000000, 0.0000255300000000 ] - [ -0.0061973900000000, -0.0019681600000000, -0.0000255300000000 ] - [ -0.0014426300000000, 0.0014034000000000, -0.0041010600000000 ] - [ 0.0000000000000000, -0.0024251800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016043400000000, 0.0000000000000000 ] - [ 0.0014426300000000, 0.0014034000000000, 0.0041010600000000 ] - [ 0.0000554600000000, 0.0019266900000000, 0.0004144700000000 ] - [ -0.0000554600000000, 0.0019266900000000, -0.0004144700000000 ] - [ 0.0004125300000000, 0.0037092500000000, 0.0011511100000000 ] - [ -0.0000214600000000, -0.0005518500000000, -0.0003195300000000 ] - [ -0.0002948400000000, -0.0013761700000000, -0.0006402700000000 ] - [ 0.0002948400000000, -0.0013761700000000, 0.0006402700000000 ] - [ -0.0013470800000000, 0.0026569500000000, 0.0011737300000000 ] - [ 0.0003010700000000, 0.0031918700000000, -0.0008784900000000 ] - [ 0.0013240000000000, -0.0004866000000000, -0.0003703900000000 ] - [ -0.0000444100000000, 0.0000557000000000, 0.0001162500000000 ] - [ 0.0008733400000000, 0.0024284800000000, 0.0000779500000000 ] - [ -0.0008038500000000, 0.0015326600000000, -0.0011848000000000 ] - [ 0.0007649800000000, -0.0004390200000000, 0.0004459400000000 ] - [ 0.0013470800000000, 0.0026569500000000, -0.0011737300000000 ] - [ 0.0000444100000000, 0.0000557000000000, -0.0001162500000000 ] - [ -0.0001487700000000, -0.0012201900000000, 0.0002007200000000 ] - [ 0.0000214600000000, -0.0005518500000000, 0.0003195300000000 ] - [ 0.0008038500000000, 0.0015326600000000, 0.0011848000000000 ] - [ 0.0001487700000000, -0.0012201900000000, -0.0002007200000000 ] - [ -0.0013240000000000, -0.0004866000000000, 0.0003703900000000 ] - [ 0.0003432300000000, -0.0013379700000000, -0.0005527800000000 ] - [ -0.0008733400000000, 0.0024284800000000, -0.0000779500000000 ] - [ -0.0003432300000000, -0.0013379700000000, 0.0005527800000000 ] - [ -0.0007649800000000, -0.0004390200000000, -0.0004459400000000 ] - [ -0.0004125300000000, 0.0037092500000000, -0.0011511100000000 ] - [ -0.0003010700000000, 0.0031918700000000, 0.0008784900000000 ] - [ -0.0004621500000000, -0.0005943300000000, 0.0000035400000000 ] - [ 0.0045538900000000, 0.0049288600000000, 0.0031161000000000 ] - [ 0.0002355700000000, 0.0007453000000000, 0.0001960500000000 ] - [ -0.0002355700000000, 0.0007453000000000, -0.0001960500000000 ] - [ -0.0000738900000000, -0.0010612400000000, -0.0000383900000000 ] - [ 0.0000403300000000, -0.0004080300000000, 0.0000131100000000 ] - [ 0.0009072800000000, -0.0008416900000000, -0.0002614600000000 ] - [ -0.0005082700000000, -0.0013363500000000, -0.0007707300000000 ] - [ -0.0000648500000000, -0.0007333900000000, 0.0002002300000000 ] - [ 0.0002673600000000, -0.0005614600000000, -0.0000745400000000 ] - [ 0.0006892300000000, -0.0003655900000000, 0.0008491100000000 ] - [ 0.0000738900000000, -0.0010612400000000, 0.0000383900000000 ] - [ 0.0005082700000000, -0.0013363500000000, 0.0007707300000000 ] - [ 0.0008402700000000, 0.0009761900000000, 0.0001171900000000 ] - [ -0.0045538900000000, 0.0049288600000000, -0.0031161000000000 ] - [ -0.0002673600000000, -0.0005614600000000, 0.0000745400000000 ] - [ -0.0008402700000000, 0.0009761900000000, -0.0001171900000000 ] - [ -0.0009072800000000, -0.0008416900000000, 0.0002614600000000 ] - [ 0.0003481300000000, 0.0013473600000000, 0.0007601500000000 ] - [ 0.0000648500000000, -0.0007333900000000, -0.0002002300000000 ] - [ -0.0003481300000000, 0.0013473600000000, -0.0007601500000000 ] - [ -0.0006892300000000, -0.0003655900000000, -0.0008491100000000 ] - [ 0.0004621500000000, -0.0005943300000000, -0.0000035400000000 ] - [ -0.0000403300000000, -0.0004080300000000, -0.0000131100000000 ]- atom: 4 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0060814000000000, 0.0000000000000000 ] - [ -0.0012040000000000, -0.0043278400000000, 0.0028200700000000 ] - [ 0.0000000000000000, -0.0004276700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0343934200000000, 0.0000000000000000 ] - [ 0.0012040000000000, -0.0043278400000000, -0.0028200700000000 ] - [ 0.0000000000000000, -0.0014724900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003920900000000, 0.0000000000000000 ] - [ -0.0000315100000000, -0.0001493600000000, 0.0000539800000000 ] - [ 0.0000000000000000, 0.0003552200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003611100000000, 0.0000000000000000 ] - [ 0.0000315100000000, -0.0001493600000000, -0.0000539800000000 ] - [ 0.0000000000000000, -0.0001672300000000, 0.0000000000000000 ] - [ -0.0009918000000000, 0.0025728500000000, -0.0018725900000000 ] - [ -0.0007000300000000, -0.0019664300000000, -0.0005160700000000 ] - [ 0.0009918000000000, 0.0025728500000000, 0.0018725900000000 ] - [ 0.0007000300000000, -0.0019664300000000, 0.0005160700000000 ] - [ -0.0007564700000000, -0.0023720800000000, -0.0001844300000000 ] - [ -0.0052970300000000, 0.0017265600000000, 0.0005519000000000 ] - [ 0.0007564700000000, -0.0023720800000000, 0.0001844300000000 ] - [ 0.0052970300000000, 0.0017265600000000, -0.0005519000000000 ] - [ 0.0015419500000000, -0.0013044700000000, -0.0002559200000000 ] - [ 0.0000000000000000, -0.0030191600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0096183600000000, 0.0000000000000000 ] - [ -0.0015419500000000, -0.0013044700000000, 0.0002559200000000 ] - [ -0.0070014200000000, 0.0024053400000000, 0.0000085300000000 ] - [ 0.0070014200000000, 0.0024053400000000, -0.0000085300000000 ] - [ 0.0022122500000000, -0.0018465700000000, 0.0040689200000000 ] - [ 0.0000000000000000, 0.0018086900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009884700000000, 0.0000000000000000 ] - [ -0.0022122500000000, -0.0018465700000000, -0.0040689200000000 ] - [ -0.0008472600000000, -0.0015026800000000, -0.0003771600000000 ] - [ 0.0008472600000000, -0.0015026800000000, 0.0003771600000000 ] - [ -0.0006690000000000, -0.0037908800000000, -0.0010952100000000 ] - [ 0.0006362000000000, 0.0003911100000000, -0.0000802300000000 ] - [ -0.0000857800000000, 0.0011131600000000, 0.0000088300000000 ] - [ 0.0000857800000000, 0.0011131600000000, -0.0000088300000000 ] - [ 0.0011918500000000, -0.0023841700000000, -0.0005957400000000 ] - [ -0.0007247200000000, -0.0028959000000000, 0.0002727800000000 ] - [ -0.0015190900000000, 0.0003913600000000, -0.0001350800000000 ] - [ 0.0002463900000000, 0.0000246400000000, 0.0003870500000000 ] - [ -0.0012933300000000, -0.0030339900000000, 0.0002677800000000 ] - [ 0.0014188400000000, -0.0013770500000000, 0.0007875400000000 ] - [ -0.0013118700000000, 0.0009281800000000, -0.0001508000000000 ] - [ -0.0011918500000000, -0.0023841700000000, 0.0005957400000000 ] - [ -0.0002463900000000, 0.0000246400000000, -0.0003870500000000 ] - [ 0.0003909100000000, 0.0013124600000000, -0.0002521200000000 ] - [ -0.0006362000000000, 0.0003911100000000, 0.0000802300000000 ] - [ -0.0014188400000000, -0.0013770500000000, -0.0007875400000000 ] - [ -0.0003909100000000, 0.0013124600000000, 0.0002521200000000 ] - [ 0.0015190900000000, 0.0003913600000000, 0.0001350800000000 ] - [ -0.0001937700000000, 0.0010552500000000, -0.0000303000000000 ] - [ 0.0012933300000000, -0.0030339900000000, -0.0002677800000000 ] - [ 0.0001937700000000, 0.0010552500000000, 0.0000303000000000 ] - [ 0.0013118700000000, 0.0009281800000000, 0.0001508000000000 ] - [ 0.0006690000000000, -0.0037908800000000, 0.0010952100000000 ] - [ 0.0007247200000000, -0.0028959000000000, -0.0002727800000000 ] - [ 0.0002168500000000, 0.0005065000000000, 0.0000453700000000 ] - [ -0.0037519100000000, -0.0049858200000000, -0.0033983800000000 ] - [ -0.0006174400000000, -0.0010065900000000, -0.0008298800000000 ] - [ 0.0006174400000000, -0.0010065900000000, 0.0008298800000000 ] - [ -0.0000793500000000, 0.0013440000000000, 0.0006213300000000 ] - [ -0.0004243600000000, 0.0006687200000000, -0.0006484400000000 ] - [ -0.0010988300000000, 0.0007571700000000, -0.0002419500000000 ] - [ 0.0006968500000000, 0.0014317800000000, 0.0012700000000000 ] - [ -0.0004710900000000, 0.0002469500000000, 0.0000989200000000 ] - [ 0.0003432500000000, 0.0007234900000000, -0.0003272200000000 ] - [ -0.0012323900000000, 0.0008642000000000, -0.0005588600000000 ] - [ 0.0000793500000000, 0.0013440000000000, -0.0006213300000000 ] - [ -0.0006968500000000, 0.0014317800000000, -0.0012700000000000 ] - [ -0.0005960800000000, -0.0008873500000000, -0.0001667200000000 ] - [ 0.0037519100000000, -0.0049858200000000, 0.0033983800000000 ] - [ -0.0003432500000000, 0.0007234900000000, 0.0003272200000000 ] - [ 0.0005960800000000, -0.0008873500000000, 0.0001667200000000 ] - [ 0.0010988300000000, 0.0007571700000000, 0.0002419500000000 ] - [ -0.0001969000000000, -0.0016266600000000, -0.0013415700000000 ] - [ 0.0004710900000000, 0.0002469500000000, -0.0000989200000000 ] - [ 0.0001969000000000, -0.0016266600000000, 0.0013415700000000 ] - [ 0.0012323900000000, 0.0008642000000000, 0.0005588600000000 ] - [ -0.0002168500000000, 0.0005065000000000, -0.0000453700000000 ] - [ 0.0004243600000000, 0.0006687200000000, 0.0006484400000000 ]- atom: 4 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ 0.0004324600000000, -0.0004029200000000, -0.0010716100000000 ] - [ -0.0004213900000000, -0.0031830000000000, 0.0005812100000000 ] - [ -0.0000540600000000, 0.0003955700000000, 0.0004917200000000 ] - [ 0.0081113200000000, 0.0007363500000000, -0.0339174600000000 ] - [ -0.0004269100000000, 0.0031676200000000, 0.0005980700000000 ] - [ -0.0000678600000000, -0.0006900700000000, 0.0000914200000000 ] - [ 0.0000208700000000, -0.0003924100000000, 0.0000803900000000 ] - [ -0.0000034700000000, -0.0000290600000000, -0.0000086800000000 ] - [ 0.0000855700000000, 0.0003919900000000, -0.0000252800000000 ] - [ 0.0000029600000000, 0.0006900200000000, 0.0000156700000000 ] - [ -0.0000032400000000, 0.0000295400000000, -0.0000095500000000 ] - [ 0.0001027200000000, -0.0006896600000000, -0.0000689900000000 ] - [ 0.0025947400000000, 0.0008619900000000, 0.0026661700000000 ] - [ -0.0001885100000000, 0.0001295900000000, -0.0001706100000000 ] - [ 0.0029461100000000, -0.0011244600000000, 0.0029831400000000 ] - [ 0.0001206700000000, 0.0001255000000000, 0.0001409500000000 ] - [ -0.0001095200000000, 0.0000091800000000, -0.0001529700000000 ] - [ -0.0036400700000000, -0.0016407100000000, -0.0018801200000000 ] - [ 0.0002016800000000, -0.0002611700000000, 0.0001579300000000 ] - [ -0.0033381900000000, 0.0018989600000000, -0.0016093900000000 ] - [ 0.0003247200000000, -0.0005011500000000, 0.0000795900000000 ] - [ 0.0002767100000000, -0.0003087900000000, -0.0001752300000000 ] - [ -0.0123553000000000, 0.0003333300000000, 0.0238594900000000 ] - [ -0.0004712500000000, 0.0000721100000000, 0.0001160000000000 ] - [ -0.0005824100000000, -0.0011196700000000, -0.0021840500000000 ] - [ 0.0001683600000000, 0.0015376700000000, -0.0022073800000000 ] - [ 0.0015945900000000, -0.0012433000000000, 0.0005735400000000 ] - [ -0.0004822000000000, -0.0003071300000000, 0.0009777400000000 ] - [ 0.0000797900000000, 0.0003083000000000, -0.0000392800000000 ] - [ 0.0008048800000000, 0.0008093300000000, 0.0005717400000000 ] - [ -0.0006213400000000, -0.0001169900000000, 0.0001257800000000 ] - [ 0.0001724500000000, 0.0005444800000000, 0.0000889800000000 ] - [ 0.0005327500000000, 0.0016385600000000, 0.0040768100000000 ] - [ 0.0002982900000000, -0.0001685100000000, -0.0003225100000000 ] - [ -0.0002177400000000, -0.0001114500000000, -0.0002470900000000 ] - [ 0.0001655600000000, -0.0001487400000000, 0.0003886500000000 ] - [ 0.0014075800000000, 0.0007475600000000, 0.0006096900000000 ] - [ 0.0016701400000000, 0.0004984300000000, -0.0023484800000000 ] - [ -0.0002454200000000, -0.0003693600000000, -0.0000921200000000 ] - [ 0.0000774400000000, -0.0004263700000000, 0.0002766700000000 ] - [ -0.0011926900000000, -0.0001129700000000, 0.0016173200000000 ] - [ 0.0001191200000000, -0.0000829100000000, 0.0003797400000000 ] - [ -0.0001799500000000, 0.0003893200000000, -0.0001522400000000 ] - [ 0.0015641000000000, -0.0004585500000000, 0.0000111700000000 ] - [ -0.0001220600000000, 0.0005201800000000, -0.0002249300000000 ] - [ 0.0000820100000000, -0.0001291400000000, 0.0001228300000000 ] - [ -0.0003138500000000, 0.0000087100000000, 0.0000761000000000 ] - [ -0.0004874300000000, 0.0002468600000000, 0.0007887300000000 ] - [ -0.0001631500000000, 0.0002184800000000, 0.0001732700000000 ] - [ -0.0000557100000000, 0.0002803800000000, 0.0004139400000000 ] - [ 0.0000921900000000, -0.0000674800000000, -0.0002449200000000 ] - [ -0.0006628300000000, -0.0003732100000000, 0.0013139000000000 ] - [ -0.0000596600000000, -0.0002135500000000, 0.0003358100000000 ] - [ 0.0003597600000000, 0.0001018300000000, -0.0004496800000000 ] - [ 0.0006937100000000, -0.0017820200000000, 0.0045208500000000 ] - [ 0.0021134400000000, -0.0002110200000000, -0.0018450700000000 ] - [ -0.0001798300000000, -0.0000554900000000, 0.0000259800000000 ] - [ 0.0002609900000000, 0.0002457200000000, 0.0010762700000000 ] - [ -0.0005373600000000, -0.0004213100000000, -0.0010874000000000 ] - [ -0.0001504500000000, 0.0001583200000000, -0.0004493000000000 ] - [ -0.0000491500000000, 0.0002554000000000, 0.0003601400000000 ] - [ -0.0002149200000000, 0.0001312800000000, -0.0003046700000000 ] - [ -0.0000210400000000, -0.0004248800000000, -0.0001841600000000 ] - [ -0.0000620100000000, -0.0002614800000000, 0.0001200000000000 ] - [ -0.0001886400000000, -0.0003152500000000, 0.0000888900000000 ] - [ 0.0003449300000000, 0.0001472200000000, -0.0003072400000000 ] - [ -0.0006211500000000, 0.0003561400000000, 0.0002239900000000 ] - [ 0.0001029000000000, 0.0000254600000000, -0.0002219800000000 ] - [ -0.0002555900000000, 0.0003543900000000, -0.0003906300000000 ] - [ 0.0006562100000000, 0.0001857400000000, -0.0001579900000000 ] - [ -0.0003324500000000, -0.0004292300000000, 0.0015002000000000 ] - [ -0.0002664900000000, 0.0000137500000000, 0.0000935200000000 ] - [ 0.0004097100000000, -0.0000970900000000, -0.0001093600000000 ] - [ 0.0001777100000000, 0.0003339500000000, 0.0003171600000000 ] - [ -0.0000858100000000, 0.0002068500000000, -0.0005341000000000 ] - [ 0.0003499000000000, -0.0001735800000000, -0.0002092700000000 ] - [ -0.0002434900000000, -0.0004960400000000, 0.0000545800000000 ] - [ -0.0000767400000000, 0.0001371700000000, -0.0000682000000000 ] - [ 0.0000644100000000, -0.0000325200000000, -0.0000233100000000 ] - [ 0.0001678900000000, 0.0001293900000000, 0.0003295500000000 ]- atom: 13 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ 0.0003691200000000, 0.0008985600000000, 0.0000918700000000 ] - [ 0.0024799100000000, -0.0029143300000000, -0.0008067400000000 ] - [ 0.0002741000000000, 0.0020977600000000, 0.0001982100000000 ] - [ 0.0011612100000000, 0.0015406900000000, 0.0036145900000000 ] - [ 0.0030255000000000, -0.0058403300000000, 0.0042551000000000 ] - [ 0.0002621600000000, -0.0012349900000000, 0.0000841100000000 ] - [ 0.0019576000000000, 0.0042402200000000, 0.0036980600000000 ] - [ -0.0001702500000000, -0.0011665400000000, -0.0002023900000000 ] - [ 0.0065474900000000, 0.0053744900000000, -0.0006705400000000 ] - [ 0.0001018500000000, 0.0012948100000000, 0.0000990200000000 ] - [ -0.0001731100000000, -0.0010282200000000, 0.0000154000000000 ] - [ 0.0063750400000000, -0.0058076000000000, -0.0008763800000000 ] - [ -0.1305718100000000, -0.0049246800000000, -0.0044908100000000 ] - [ -0.0041715400000000, 0.0023045000000000, -0.0030199600000000 ] - [ 0.0151232700000000, -0.0018729900000000, 0.0063729500000000 ] - [ 0.0031948800000000, 0.0013049600000000, 0.0014119600000000 ] - [ 0.0015096800000000, 0.0006868100000000, 0.0003549200000000 ] - [ 0.0122178200000000, -0.0007630700000000, 0.0061944900000000 ] - [ -0.0018497400000000, 0.0029597900000000, -0.0001951100000000 ] - [ -0.0119565200000000, 0.0111980800000000, -0.0119410100000000 ] - [ 0.0034724600000000, 0.0005590400000000, 0.0009154200000000 ] - [ -0.0003229500000000, -0.0005572100000000, 0.0000674400000000 ] - [ 0.0408772900000000, 0.0305699100000000, -0.0091443000000000 ] - [ -0.0257058100000000, 0.0078966700000000, 0.0008796700000000 ] - [ -0.0155417000000000, 0.0024883000000000, -0.0628933900000000 ] - [ 0.0063826800000000, -0.0002513700000000, 0.0034999700000000 ] - [ -0.0047865800000000, 0.0011557900000000, 0.0017400400000000 ] - [ 0.0112472600000000, -0.0276795100000000, 0.0335871700000000 ] - [ 0.0003560200000000, 0.0024165300000000, 0.0001415700000000 ] - [ 0.0025537400000000, 0.0003347300000000, 0.0019737500000000 ] - [ 0.0009232200000000, 0.0011173700000000, 0.0006267800000000 ] - [ -0.0019171600000000, 0.0031011900000000, -0.0007892800000000 ] - [ 0.0001307900000000, -0.0067886500000000, 0.0090280500000000 ] - [ 0.0050147500000000, -0.0030383300000000, -0.0015750100000000 ] - [ 0.0002869700000000, -0.0003761800000000, 0.0001110000000000 ] - [ -0.0001591300000000, -0.0002075800000000, -0.0000069700000000 ] - [ 0.0040101300000000, 0.0051708700000000, 0.0246660900000000 ] - [ -0.0019324900000000, -0.0095091100000000, 0.0076591300000000 ] - [ -0.0035552100000000, -0.0002262500000000, -0.0013807600000000 ] - [ 0.0202302200000000, 0.0034729200000000, 0.0007970500000000 ] - [ -0.0042838500000000, -0.0003232200000000, -0.0016750600000000 ] - [ 0.0377094900000000, -0.0096082200000000, 0.0020220700000000 ] - [ -0.0028552800000000, 0.0009289400000000, -0.0004286900000000 ] - [ -0.0025132100000000, 0.0009541900000000, -0.0020132900000000 ] - [ -0.0025953900000000, 0.0000389400000000, -0.0008220700000000 ] - [ -0.0005491400000000, 0.0006715900000000, -0.0006597400000000 ] - [ -0.0015106600000000, -0.0002994900000000, -0.0004215400000000 ] - [ -0.0040225000000000, -0.0006133800000000, -0.0011817800000000 ] - [ 0.0008157700000000, 0.0003065400000000, 0.0006604900000000 ] - [ 0.0043772700000000, -0.0030004300000000, 0.0093661500000000 ] - [ -0.0005793900000000, -0.0005264700000000, -0.0004639500000000 ] - [ 0.0130995300000000, -0.0006784200000000, 0.0067107700000000 ] - [ 0.0033116500000000, -0.0048532100000000, 0.0015870200000000 ] - [ 0.0103935100000000, 0.0077755700000000, 0.0009449200000000 ] - [ -0.0168068300000000, 0.0016701500000000, 0.0019701900000000 ] - [ -0.0113314600000000, -0.0109479400000000, -0.0082634400000000 ] - [ -0.0009353100000000, -0.0006384100000000, -0.0000801200000000 ] - [ -0.0017721400000000, -0.0009641400000000, -0.0010785300000000 ] - [ -0.0085264600000000, -0.0015738400000000, -0.0145188700000000 ] - [ 0.0304107200000000, 0.0060965300000000, 0.0062430800000000 ] - [ -0.0004367200000000, -0.0005755700000000, -0.0000195000000000 ] - [ -0.0011011300000000, -0.0009936900000000, -0.0007275500000000 ] - [ 0.0006418500000000, -0.0030019700000000, -0.0000164900000000 ] - [ -0.0013618000000000, -0.0003338800000000, -0.0001364900000000 ] - [ 0.0009345700000000, -0.0008105700000000, 0.0004500900000000 ] - [ -0.0003040100000000, -0.0000759700000000, -0.0004211900000000 ] - [ 0.0039972000000000, -0.0000281900000000, 0.0000336900000000 ] - [ 0.0005657100000000, -0.0016520300000000, 0.0003268700000000 ] - [ 0.0009858600000000, -0.0015071800000000, -0.0001517600000000 ] - [ 0.0078142400000000, 0.0101541400000000, -0.0043602500000000 ] - [ 0.0031414000000000, -0.0011568200000000, 0.0018939800000000 ] - [ 0.0005250400000000, -0.0005956900000000, 0.0000100300000000 ] - [ -0.0109624600000000, 0.0098604400000000, -0.0047761000000000 ] - [ -0.0009632100000000, -0.0004048400000000, -0.0001213900000000 ] - [ 0.0108277700000000, -0.0101181700000000, -0.0023857500000000 ] - [ -0.0006689400000000, -0.0001774000000000, -0.0004179300000000 ] - [ -0.0022788900000000, 0.0004462800000000, -0.0008242400000000 ] - [ -0.0019765900000000, 0.0004527400000000, -0.0011462900000000 ] - [ 0.0008738500000000, -0.0007580300000000, 0.0000995800000000 ] - [ 0.0006387500000000, -0.0011359700000000, 0.0007019000000000 ]- atom: 13 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ -0.0003771900000000, -0.0016725900000000, -0.0000990600000000 ] - [ -0.0024720600000000, 0.0028853500000000, 0.0007869800000000 ] - [ -0.0002836800000000, -0.0012984400000000, -0.0001993900000000 ] - [ -0.0011749700000000, -0.0001578800000000, -0.0036028800000000 ] - [ -0.0030288600000000, 0.0057880000000000, -0.0042234700000000 ] - [ -0.0002698900000000, -0.0001476500000000, -0.0000875800000000 ] - [ -0.0019337300000000, -0.0050390900000000, -0.0036945700000000 ] - [ 0.0001802500000000, 0.0011700300000000, 0.0002058900000000 ] - [ -0.0065835600000000, -0.0046440100000000, 0.0006860700000000 ] - [ -0.0000934300000000, 0.0000882300000000, -0.0000934500000000 ] - [ 0.0001793300000000, 0.0010338100000000, -0.0000118700000000 ] - [ -0.0064239700000000, 0.0044737900000000, 0.0008890900000000 ] - [ 0.1319021500000000, 0.0040223200000000, 0.0037767100000000 ] - [ 0.0038561500000000, -0.0020271000000000, 0.0027009700000000 ] - [ -0.0147648100000000, 0.0016088500000000, -0.0060419600000000 ] - [ -0.0028783100000000, -0.0010718400000000, -0.0010959300000000 ] - [ -0.0018162200000000, -0.0009280200000000, -0.0006648800000000 ] - [ -0.0124775800000000, 0.0010349200000000, -0.0064749400000000 ] - [ 0.0021576300000000, -0.0031975700000000, 0.0005032200000000 ] - [ 0.0121474300000000, -0.0109207300000000, 0.0122358700000000 ] - [ -0.0026743500000000, -0.0010028900000000, -0.0009487800000000 ] - [ 0.0002946800000000, -0.0000618500000000, -0.0000798800000000 ] - [ -0.0404644300000000, -0.0296627600000000, 0.0091163300000000 ] - [ 0.0246541300000000, -0.0081077600000000, -0.0008075700000000 ] - [ 0.0148292800000000, -0.0021717100000000, 0.0629192300000000 ] - [ -0.0055737300000000, 0.0006645700000000, -0.0035371200000000 ] - [ 0.0056350800000000, -0.0016691200000000, -0.0019101800000000 ] - [ -0.0113474200000000, 0.0270549600000000, -0.0336027900000000 ] - [ -0.0003278100000000, -0.0017961100000000, -0.0001270800000000 ] - [ -0.0033443400000000, -0.0007423700000000, -0.0019332700000000 ] - [ -0.0017077800000000, -0.0006806100000000, -0.0005914900000000 ] - [ 0.0027023800000000, -0.0026563400000000, 0.0007507700000000 ] - [ 0.0005972400000000, 0.0069624000000000, -0.0085030100000000 ] - [ -0.0043672100000000, 0.0028437200000000, 0.0011343400000000 ] - [ -0.0006560400000000, 0.0001177100000000, -0.0007320100000000 ] - [ 0.0005508300000000, -0.0000582400000000, 0.0006497900000000 ] - [ -0.0040074200000000, -0.0047928800000000, -0.0241613600000000 ] - [ 0.0015416300000000, 0.0096712600000000, -0.0082098600000000 ] - [ 0.0033528200000000, 0.0001522000000000, 0.0008806200000000 ] - [ -0.0200863500000000, -0.0038435300000000, -0.0002986500000000 ] - [ 0.0037365500000000, -0.0001586900000000, 0.0019683700000000 ] - [ -0.0383579900000000, 0.0099662100000000, -0.0010909300000000 ] - [ 0.0023112500000000, -0.0004299200000000, 0.0007257400000000 ] - [ 0.0026549500000000, -0.0006732000000000, 0.0014235200000000 ] - [ 0.0023976400000000, 0.0000646200000000, 0.0003149200000000 ] - [ 0.0008077900000000, -0.0005708800000000, 0.0006097200000000 ] - [ 0.0008933300000000, 0.0001455300000000, 0.0008150400000000 ] - [ 0.0034148700000000, 0.0007769100000000, 0.0015849400000000 ] - [ -0.0010411300000000, -0.0002209000000000, -0.0006033400000000 ] - [ -0.0041710000000000, 0.0029070500000000, -0.0088886200000000 ] - [ 0.0007297300000000, 0.0002503400000000, -0.0001157500000000 ] - [ -0.0125849200000000, 0.0001794500000000, -0.0069135100000000 ] - [ -0.0034247500000000, 0.0045105300000000, -0.0009775200000000 ] - [ -0.0097318400000000, -0.0072650900000000, -0.0012432600000000 ] - [ 0.0169607700000000, -0.0017714900000000, -0.0020154100000000 ] - [ 0.0116439200000000, 0.0111453500000000, 0.0088566600000000 ] - [ 0.0006764000000000, 0.0005436900000000, 0.0001264500000000 ] - [ 0.0023765600000000, 0.0007941700000000, 0.0006746900000000 ] - [ 0.0081398700000000, 0.0012970700000000, 0.0138407900000000 ] - [ -0.0315842900000000, -0.0059169000000000, -0.0070223200000000 ] - [ 0.0002827200000000, 0.0008570200000000, 0.0006006200000000 ] - [ 0.0007023100000000, 0.0012633000000000, 0.0000812900000000 ] - [ -0.0008317200000000, 0.0028979700000000, -0.0004824600000000 ] - [ 0.0015592900000000, 0.0004100900000000, 0.0006393400000000 ] - [ -0.0014741000000000, 0.0003191700000000, -0.0001562600000000 ] - [ 0.0009153200000000, 0.0002344800000000, 0.0000219100000000 ] - [ -0.0045737700000000, 0.0005242500000000, 0.0002811000000000 ] - [ -0.0004124100000000, 0.0019189500000000, -0.0009057900000000 ] - [ -0.0011569200000000, 0.0016481600000000, -0.0003148800000000 ] - [ -0.0075776400000000, -0.0100804000000000, 0.0043148900000000 ] - [ -0.0037328700000000, 0.0009985500000000, -0.0014555100000000 ] - [ -0.0011305100000000, 0.0007503700000000, 0.0003870600000000 ] - [ 0.0106816000000000, -0.0097244100000000, 0.0048242700000000 ] - [ 0.0011598300000000, 0.0003048800000000, 0.0006256200000000 ] - [ -0.0106212500000000, 0.0098425800000000, 0.0018267000000000 ] - [ 0.0012014800000000, -0.0003144300000000, 0.0001183300000000 ] - [ 0.0021206400000000, -0.0007326800000000, 0.0014057100000000 ] - [ 0.0025106200000000, 0.0000259400000000, 0.0008461500000000 ] - [ -0.0006442600000000, 0.0006700100000000, -0.0001518800000000 ] - [ -0.0002719500000000, 0.0013913400000000, -0.0000792300000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016009300000000, 0.0015746600000000, 0.0010067400000000 ] - [ -0.0029423100000000, -0.0018891200000000, -0.0006582400000000 ] - [ 0.0014351300000000, 0.0024544300000000, 0.0003804500000000 ] - [ 0.0013401500000000, -0.0020116500000000, 0.0017111000000000 ] - [ -0.0045064200000000, -0.0014229200000000, -0.0031715500000000 ] - [ -0.0015816700000000, 0.0014001600000000, -0.0007350600000000 ] - [ 0.0047111400000000, -0.0013731700000000, 0.0050689400000000 ] - [ -0.0017222400000000, 0.0025930400000000, -0.0010912600000000 ] - [ 0.0063734200000000, -0.0012560100000000, -0.0000028900000000 ] - [ 0.0010200100000000, 0.0029340700000000, 0.0006235600000000 ] - [ -0.0015019800000000, 0.0020539200000000, -0.0003651500000000 ] - [ -0.0042028300000000, -0.0023157000000000, 0.0000028900000000 ] - [ -0.0043446600000000, -0.1172322400000000, 0.0069133800000000 ] - [ -0.0023277900000000, 0.0093004900000000, 0.0022107600000000 ] - [ 0.0018941000000000, -0.0046521200000000, -0.0001568400000000 ] - [ 0.0013410300000000, 0.0005282000000000, 0.0005650400000000 ] - [ 0.0006522400000000, 0.0035491700000000, -0.0004182400000000 ] - [ 0.0007392700000000, 0.0005601800000000, 0.0005499700000000 ] - [ -0.0029218600000000, 0.0208862500000000, -0.0000614600000000 ] - [ 0.0113145300000000, 0.0074965400000000, -0.0162354300000000 ] - [ -0.0004499000000000, -0.0003911800000000, 0.0010446400000000 ] - [ -0.0028918700000000, 0.0053571100000000, 0.0002280400000000 ] - [ 0.0133783900000000, -0.0001672600000000, 0.0036713900000000 ] - [ -0.0180917700000000, 0.0514200200000000, 0.0016403000000000 ] - [ 0.0063916500000000, -0.0236202100000000, -0.0097021500000000 ] - [ 0.0007436600000000, -0.0042744600000000, 0.0006732700000000 ] - [ -0.0038708400000000, 0.0387233800000000, 0.0325848600000000 ] - [ -0.0103259600000000, -0.0049971400000000, -0.0058043500000000 ] - [ 0.0022106400000000, 0.0074299600000000, 0.0028553600000000 ] - [ -0.0012652000000000, 0.0008411000000000, 0.0007396200000000 ] - [ -0.0001897400000000, 0.0037133700000000, 0.0003509400000000 ] - [ -0.0005500900000000, 0.0115488100000000, -0.0015789800000000 ] - [ 0.0025415500000000, 0.0084513300000000, 0.0007997400000000 ] - [ 0.0023798000000000, -0.0107038400000000, -0.0101362300000000 ] - [ -0.0002287600000000, -0.0036778100000000, -0.0011676000000000 ] - [ 0.0010803300000000, -0.0025113700000000, 0.0012757100000000 ] - [ 0.0008882000000000, 0.0164163400000000, 0.0040112800000000 ] - [ -0.0051720700000000, 0.0013581500000000, -0.0020791800000000 ] - [ -0.0016932900000000, 0.0022327900000000, -0.0006544500000000 ] - [ 0.0177105100000000, 0.0082272200000000, 0.0001297900000000 ] - [ 0.0001488200000000, 0.0017144800000000, 0.0006405000000000 ] - [ -0.0100858300000000, 0.0141428100000000, 0.0086159700000000 ] - [ 0.0006048100000000, 0.0006384500000000, 0.0002696600000000 ] - [ 0.0000902500000000, 0.0022450700000000, -0.0013515600000000 ] - [ -0.0011161800000000, 0.0019789500000000, -0.0008946900000000 ] - [ 0.0009540300000000, -0.0012381000000000, 0.0003925700000000 ] - [ -0.0007737100000000, -0.0003011300000000, -0.0003224300000000 ] - [ -0.0002701200000000, 0.0018739300000000, 0.0008916800000000 ] - [ 0.0033160800000000, -0.0031263600000000, 0.0000293100000000 ] - [ 0.0025652900000000, 0.0070343700000000, -0.0029419100000000 ] - [ 0.0002331100000000, -0.0011400100000000, -0.0004786600000000 ] - [ -0.0038160700000000, 0.0079801000000000, 0.0080584500000000 ] - [ 0.0009523100000000, -0.0198972900000000, 0.0085972600000000 ] - [ 0.0104169400000000, -0.0106967400000000, -0.0017037200000000 ] - [ -0.0049768600000000, 0.0031018700000000, 0.0004861800000000 ] - [ -0.0023635500000000, -0.0004920300000000, -0.0020339000000000 ] - [ -0.0019254800000000, -0.0028237400000000, -0.0002210000000000 ] - [ -0.0000953300000000, -0.0002423100000000, -0.0006919400000000 ] - [ 0.0014849300000000, 0.0032775200000000, 0.0024561700000000 ] - [ -0.0073212200000000, 0.0148087900000000, -0.0094681300000000 ] - [ -0.0000619100000000, -0.0017321900000000, -0.0004650900000000 ] - [ -0.0020694800000000, -0.0015073200000000, -0.0012702500000000 ] - [ 0.0014159300000000, -0.0074638900000000, -0.0010883000000000 ] - [ -0.0001785500000000, -0.0019217200000000, -0.0001297800000000 ] - [ -0.0008190800000000, -0.0047919400000000, 0.0004241300000000 ] - [ 0.0005162000000000, -0.0013160900000000, 0.0003991200000000 ] - [ 0.0072795800000000, -0.0086606500000000, -0.0046121900000000 ] - [ 0.0002043100000000, -0.0069601400000000, 0.0015905900000000 ] - [ -0.0037521000000000, -0.0198273900000000, -0.0044926900000000 ] - [ 0.0046028900000000, 0.0028281900000000, 0.0025213200000000 ] - [ -0.0017632600000000, -0.0027795200000000, -0.0079182400000000 ] - [ -0.0003653000000000, -0.0044796700000000, -0.0010286600000000 ] - [ 0.0013357200000000, 0.0017930900000000, 0.0004273900000000 ] - [ -0.0007783200000000, -0.0021332000000000, 0.0001352800000000 ] - [ -0.0031045300000000, 0.0205177500000000, -0.0077248500000000 ] - [ 0.0006440100000000, -0.0018248300000000, 0.0001921900000000 ] - [ 0.0000063000000000, 0.0005113300000000, 0.0002887000000000 ] - [ 0.0010341400000000, -0.0004318900000000, -0.0001428600000000 ] - [ 0.0012846700000000, -0.0036011900000000, -0.0002206100000000 ] - [ -0.0024188900000000, -0.0036118000000000, -0.0022337500000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015888700000000, -0.0023636100000000, -0.0010002000000000 ] - [ 0.0029509800000000, 0.0019182800000000, 0.0006570400000000 ] - [ -0.0014234000000000, -0.0016775800000000, -0.0003761800000000 ] - [ -0.0013417800000000, 0.0033727100000000, -0.0017246300000000 ] - [ 0.0045193000000000, 0.0014638400000000, 0.0031841800000000 ] - [ 0.0015970900000000, -0.0027865000000000, 0.0007422500000000 ] - [ -0.0047335000000000, 0.0006168000000000, -0.0050960500000000 ] - [ 0.0017094900000000, -0.0025960900000000, 0.0010826300000000 ] - [ -0.0063944500000000, 0.0020720300000000, 0.0000057100000000 ] - [ -0.0010299900000000, -0.0015579000000000, -0.0006292400000000 ] - [ 0.0014921600000000, -0.0020607000000000, 0.0003634200000000 ] - [ 0.0041903100000000, 0.0009064900000000, -0.0000046300000000 ] - [ 0.0046631800000000, 0.1164220100000000, -0.0069687500000000 ] - [ 0.0020206900000000, -0.0090301100000000, -0.0025425400000000 ] - [ -0.0015902400000000, 0.0044225200000000, 0.0004707300000000 ] - [ -0.0010325800000000, -0.0002582300000000, -0.0002590100000000 ] - [ -0.0009646300000000, -0.0038117800000000, 0.0001093300000000 ] - [ -0.0010534100000000, -0.0003344100000000, -0.0008722100000000 ] - [ 0.0032339200000000, -0.0211608100000000, 0.0003811300000000 ] - [ -0.0109224000000000, -0.0072848200000000, 0.0164040400000000 ] - [ 0.0012482100000000, -0.0000152200000000, -0.0010837300000000 ] - [ 0.0029153200000000, -0.0059762000000000, -0.0002157000000000 ] - [ -0.0134858800000000, 0.0005629300000000, -0.0035584500000000 ] - [ 0.0172574600000000, -0.0523975800000000, -0.0016445600000000 ] - [ -0.0071776800000000, 0.0243307300000000, 0.0096829400000000 ] - [ 0.0000464100000000, 0.0047265700000000, -0.0007105900000000 ] - [ 0.0046136200000000, -0.0387622800000000, -0.0324547000000000 ] - [ 0.0103200900000000, 0.0041827200000000, 0.0059121500000000 ] - [ -0.0022354900000000, -0.0068184700000000, -0.0028677600000000 ] - [ 0.0004707900000000, -0.0012957700000000, -0.0007003100000000 ] - [ -0.0006126300000000, -0.0033026400000000, -0.0003109000000000 ] - [ 0.0013461600000000, -0.0111337700000000, 0.0015371700000000 ] - [ -0.0025563700000000, -0.0084537200000000, -0.0007043300000000 ] - [ -0.0017593500000000, 0.0106023500000000, 0.0097862100000000 ] - [ -0.0001606000000000, 0.0034168900000000, 0.0005250000000000 ] - [ -0.0007063600000000, 0.0022552800000000, -0.0006482800000000 ] - [ -0.0009800000000000, -0.0161602600000000, -0.0034885100000000 ] - [ 0.0047621200000000, -0.0010305600000000, 0.0013990000000000 ] - [ 0.0014992700000000, -0.0023442100000000, 0.0001506900000000 ] - [ -0.0182235400000000, -0.0097656500000000, 0.0003206200000000 ] - [ -0.0006860200000000, -0.0022158000000000, -0.0003446500000000 ] - [ 0.0108072500000000, -0.0141434000000000, -0.0091411500000000 ] - [ -0.0011452500000000, -0.0001612100000000, 0.0000291900000000 ] - [ 0.0000631600000000, -0.0019668200000000, 0.0007753900000000 ] - [ 0.0009186500000000, -0.0019114100000000, 0.0003944100000000 ] - [ -0.0007213700000000, 0.0013214400000000, -0.0004462700000000 ] - [ 0.0001646400000000, 0.0001350100000000, 0.0007273600000000 ] - [ -0.0003430600000000, -0.0017189900000000, -0.0004957700000000 ] - [ -0.0035751800000000, 0.0032194800000000, 0.0000208200000000 ] - [ -0.0024065800000000, -0.0072520400000000, 0.0034758800000000 ] - [ -0.0000816200000000, 0.0008523100000000, -0.0001071700000000 ] - [ 0.0043896500000000, -0.0085931000000000, -0.0083420800000000 ] - [ -0.0010885600000000, 0.0196896800000000, -0.0080451200000000 ] - [ -0.0099771200000000, 0.0112494500000000, 0.0014248200000000 ] - [ 0.0052885000000000, -0.0031835000000000, -0.0005648400000000 ] - [ 0.0027794800000000, 0.0008197800000000, 0.0026886100000000 ] - [ 0.0016941900000000, 0.0027406800000000, 0.0002731000000000 ] - [ 0.0007084700000000, 0.0000921300000000, 0.0002969500000000 ] - [ -0.0018880900000000, -0.0035367900000000, -0.0031581000000000 ] - [ 0.0076573600000000, -0.0151038200000000, 0.0100595100000000 ] - [ -0.0000885000000000, 0.0020162000000000, 0.0010501400000000 ] - [ 0.0017006800000000, 0.0017639300000000, 0.0006456800000000 ] - [ -0.0016099900000000, 0.0073844100000000, 0.0005797300000000 ] - [ 0.0003716700000000, 0.0020290500000000, 0.0006322500000000 ] - [ 0.0002816600000000, 0.0043056800000000, -0.0001206900000000 ] - [ 0.0000933200000000, 0.0014823500000000, -0.0008048500000000 ] - [ -0.0077863900000000, 0.0091070500000000, 0.0048886900000000 ] - [ -0.0000552300000000, 0.0072402500000000, -0.0021750000000000 ] - [ 0.0035555100000000, 0.0198920600000000, 0.0039902300000000 ] - [ -0.0043161300000000, -0.0026727100000000, -0.0025717200000000 ] - [ 0.0011529900000000, 0.0026163500000000, 0.0082117200000000 ] - [ -0.0002475800000000, 0.0046478200000000, 0.0014286200000000 ] - [ -0.0016015800000000, -0.0016508600000000, -0.0003853900000000 ] - [ 0.0009780000000000, 0.0020634100000000, 0.0003666700000000 ] - [ 0.0030886500000000, -0.0183363200000000, 0.0071940200000000 ] - [ -0.0000997600000000, 0.0013430500000000, -0.0004898600000000 ] - [ -0.0001558300000000, -0.0007802700000000, 0.0002880600000000 ] - [ -0.0004912600000000, 0.0009330400000000, -0.0001516100000000 ] - [ -0.0010271000000000, 0.0035118400000000, 0.0001725600000000 ] - [ 0.0028149800000000, 0.0038772800000000, 0.0028768600000000 ]- atom: 13 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ 0.0000511300000000, -0.0004376900000000, 0.0001847400000000 ] - [ -0.0007414500000000, 0.0006639900000000, 0.0013568900000000 ] - [ -0.0000205400000000, -0.0000533200000000, -0.0001565400000000 ] - [ 0.0013690000000000, 0.0019038600000000, 0.0021596400000000 ] - [ 0.0022540300000000, -0.0004681500000000, -0.0008081900000000 ] - [ -0.0000616100000000, -0.0007865200000000, -0.0000251400000000 ] - [ 0.0010703400000000, 0.0016268500000000, 0.0008178100000000 ] - [ 0.0000337400000000, -0.0002210900000000, -0.0003328000000000 ] - [ -0.0040205900000000, -0.0020710000000000, -0.0014312400000000 ] - [ -0.0001196300000000, 0.0004660500000000, -0.0000736800000000 ] - [ -0.0000514700000000, -0.0002826500000000, 0.0003441400000000 ] - [ -0.0042301300000000, 0.0021261100000000, -0.0020988800000000 ] - [ 0.0527713200000000, 0.0077771200000000, -0.0857923700000000 ] - [ -0.0010604900000000, -0.0030100900000000, 0.0009579500000000 ] - [ -0.0005135700000000, 0.0009000100000000, 0.0009080900000000 ] - [ 0.0000165200000000, 0.0000003800000000, -0.0000671000000000 ] - [ -0.0003935300000000, -0.0007080900000000, -0.0000559500000000 ] - [ 0.0003923200000000, -0.0001452100000000, -0.0005995600000000 ] - [ 0.0006858700000000, -0.0012213800000000, 0.0000488800000000 ] - [ -0.0057679300000000, -0.0191983700000000, 0.0091764900000000 ] - [ 0.0005589600000000, -0.0003037600000000, -0.0000312000000000 ] - [ 0.0006178400000000, -0.0013186300000000, -0.0000626000000000 ] - [ -0.0066997400000000, -0.0016994800000000, -0.0016010400000000 ] - [ 0.0089374400000000, -0.0013863600000000, -0.0019131100000000 ] - [ -0.0237011200000000, 0.0034184300000000, 0.0945231400000000 ] - [ 0.0009021000000000, 0.0011168300000000, -0.0009620800000000 ] - [ 0.0016398000000000, 0.0073801000000000, -0.0044788800000000 ] - [ 0.0068787000000000, -0.0067015200000000, 0.0133115100000000 ] - [ -0.0003663400000000, -0.0008654400000000, -0.0003573100000000 ] - [ -0.0008653200000000, -0.0007093600000000, 0.0001489500000000 ] - [ -0.0005187400000000, -0.0004767600000000, -0.0000986200000000 ] - [ 0.0015485600000000, -0.0021852100000000, 0.0003356100000000 ] - [ 0.0025814100000000, 0.0003577300000000, 0.0057468900000000 ] - [ -0.0012472200000000, 0.0015978000000000, 0.0006713300000000 ] - [ -0.0002732400000000, 0.0002261500000000, -0.0002189900000000 ] - [ 0.0000241100000000, 0.0002692900000000, 0.0000625500000000 ] - [ 0.0028149400000000, -0.0101374800000000, -0.0213891900000000 ] - [ 0.0013451300000000, 0.0014093300000000, 0.0004232300000000 ] - [ -0.0001393500000000, -0.0005375500000000, 0.0001524900000000 ] - [ -0.0067452000000000, -0.0014459400000000, 0.0049350900000000 ] - [ -0.0006498900000000, -0.0005020900000000, 0.0000653900000000 ] - [ -0.0336147500000000, 0.0112894700000000, 0.0078043700000000 ] - [ -0.0004224800000000, 0.0002643900000000, 0.0000656100000000 ] - [ -0.0000662800000000, -0.0005103500000000, 0.0001403100000000 ] - [ 0.0003292600000000, -0.0003325600000000, -0.0003786200000000 ] - [ -0.0000599300000000, 0.0003154900000000, -0.0000378500000000 ] - [ -0.0003702900000000, -0.0000551200000000, 0.0001987000000000 ] - [ 0.0001473900000000, -0.0000874900000000, 0.0004664900000000 ] - [ -0.0006387900000000, 0.0008104200000000, -0.0002159500000000 ] - [ 0.0071767800000000, 0.0035142300000000, -0.0142355900000000 ] - [ 0.0000599100000000, 0.0000348100000000, -0.0002900100000000 ] - [ 0.0035725800000000, 0.0026835500000000, -0.0213506500000000 ] - [ -0.0011228600000000, 0.0008929000000000, 0.0005266400000000 ] - [ -0.0028403500000000, -0.0033469700000000, 0.0012815900000000 ] - [ 0.0012912300000000, -0.0007535600000000, -0.0001004200000000 ] - [ 0.0013244000000000, 0.0014358500000000, 0.0015231700000000 ] - [ 0.0002554300000000, 0.0004057300000000, 0.0000229300000000 ] - [ 0.0001849100000000, -0.0000820200000000, 0.0000213400000000 ] - [ -0.0004056700000000, -0.0010987300000000, -0.0032402500000000 ] - [ 0.0033074100000000, -0.0022695300000000, 0.0107310300000000 ] - [ -0.0000586800000000, 0.0005183700000000, 0.0004836100000000 ] - [ 0.0000969300000000, 0.0005784900000000, -0.0000036900000000 ] - [ 0.0003685400000000, 0.0032413700000000, -0.0004330600000000 ] - [ 0.0003069700000000, 0.0004600700000000, 0.0002131000000000 ] - [ -0.0004091300000000, 0.0005250500000000, 0.0002369200000000 ] - [ 0.0003446500000000, 0.0002930600000000, -0.0003082100000000 ] - [ -0.0007166900000000, -0.0004790600000000, 0.0010035900000000 ] - [ -0.0000389800000000, 0.0017503000000000, -0.0008818300000000 ] - [ -0.0005876900000000, 0.0004066000000000, 0.0004267200000000 ] - [ -0.0001501900000000, 0.0018827500000000, -0.0035706200000000 ] - [ 0.0002786700000000, -0.0040008000000000, -0.0028059300000000 ] - [ -0.0005840500000000, 0.0006175700000000, 0.0006136600000000 ] - [ -0.0030261700000000, 0.0028813400000000, -0.0008892700000000 ] - [ 0.0002104500000000, 0.0005728500000000, 0.0003344900000000 ] - [ -0.0040030800000000, 0.0019751300000000, 0.0083150200000000 ] - [ 0.0002661400000000, 0.0000686100000000, -0.0001660100000000 ] - [ 0.0000916400000000, -0.0001183400000000, 0.0000408900000000 ] - [ 0.0006321200000000, 0.0001765300000000, 0.0000135700000000 ] - [ 0.0000209500000000, 0.0003480000000000, 0.0000521500000000 ] - [ 0.0005435300000000, 0.0008247400000000, 0.0006157200000000 ]- atom: 13 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ -0.0000432500000000, -0.0003471900000000, -0.0001861600000000 ] - [ 0.0007623000000000, -0.0006753600000000, -0.0013242000000000 ] - [ 0.0000221700000000, 0.0008330100000000, 0.0001625000000000 ] - [ -0.0013239400000000, -0.0005053400000000, -0.0021635300000000 ] - [ -0.0022471600000000, 0.0004842400000000, 0.0007763700000000 ] - [ 0.0000602300000000, -0.0005930800000000, 0.0000271900000000 ] - [ -0.0010882400000000, -0.0024053600000000, -0.0007944100000000 ] - [ -0.0000335900000000, 0.0002146100000000, 0.0003320600000000 ] - [ 0.0040045400000000, 0.0028428700000000, 0.0013973700000000 ] - [ 0.0001173000000000, 0.0009152200000000, 0.0000751400000000 ] - [ 0.0000473000000000, 0.0002824300000000, -0.0003461600000000 ] - [ 0.0042146000000000, -0.0034924600000000, 0.0020697300000000 ] - [ -0.0508998200000000, -0.0086034700000000, 0.0838977500000000 ] - [ 0.0007566100000000, 0.0031317700000000, -0.0012544000000000 ] - [ 0.0008169400000000, -0.0011365500000000, -0.0005936200000000 ] - [ 0.0002976700000000, 0.0002529300000000, 0.0003773100000000 ] - [ 0.0000821700000000, 0.0004511300000000, -0.0002516200000000 ] - [ -0.0007032500000000, 0.0003891000000000, 0.0002772300000000 ] - [ -0.0003687000000000, 0.0009689500000000, 0.0002578900000000 ] - [ 0.0060760300000000, 0.0197696200000000, -0.0088058200000000 ] - [ 0.0002395300000000, -0.0001198100000000, -0.0000041000000000 ] - [ -0.0005997600000000, 0.0006871900000000, 0.0000541000000000 ] - [ 0.0065434100000000, 0.0021710400000000, 0.0017601600000000 ] - [ -0.0098227700000000, 0.0011393500000000, 0.0019867000000000 ] - [ 0.0225844400000000, -0.0031666400000000, -0.0943763200000000 ] - [ -0.0000990000000000, -0.0006764600000000, 0.0009167900000000 ] - [ -0.0007915100000000, -0.0078502500000000, 0.0041986400000000 ] - [ -0.0069612900000000, 0.0059786600000000, -0.0131466900000000 ] - [ 0.0003640900000000, 0.0014724500000000, 0.0003381100000000 ] - [ 0.0000698100000000, 0.0002724200000000, -0.0001100700000000 ] - [ -0.0002777600000000, 0.0008932400000000, 0.0001356300000000 ] - [ -0.0007872000000000, 0.0026325700000000, -0.0003492200000000 ] - [ -0.0027231900000000, -0.0003844800000000, -0.0057395700000000 ] - [ 0.0018806900000000, -0.0017869800000000, -0.0011294500000000 ] - [ -0.0001111400000000, -0.0004845200000000, -0.0004102400000000 ] - [ 0.0003527400000000, -0.0005252300000000, 0.0005685800000000 ] - [ -0.0024719100000000, 0.0105275900000000, 0.0212555000000000 ] - [ -0.0017364600000000, -0.0011227100000000, -0.0011384000000000 ] - [ -0.0000618900000000, 0.0004405100000000, -0.0006532000000000 ] - [ 0.0069890400000000, 0.0015161800000000, -0.0044465900000000 ] - [ 0.0001026900000000, 0.0000085200000000, 0.0002332800000000 ] - [ 0.0319668600000000, -0.0108956900000000, -0.0059711900000000 ] - [ -0.0001180600000000, 0.0002227000000000, 0.0002285600000000 ] - [ 0.0002176400000000, 0.0007849400000000, -0.0007163300000000 ] - [ -0.0005258500000000, 0.0004133400000000, -0.0001253600000000 ] - [ 0.0002975800000000, -0.0002265600000000, -0.0000093800000000 ] - [ -0.0002428800000000, -0.0001052100000000, 0.0002006500000000 ] - [ -0.0007586500000000, 0.0002454100000000, -0.0000645800000000 ] - [ 0.0003757200000000, -0.0007083100000000, 0.0002631100000000 ] - [ -0.0069242300000000, -0.0034548200000000, 0.0147927400000000 ] - [ 0.0000908200000000, -0.0003163600000000, -0.0002930400000000 ] - [ -0.0031557100000000, -0.0030708600000000, 0.0210452200000000 ] - [ 0.0009819100000000, -0.0012189200000000, 0.0000881000000000 ] - [ 0.0034276600000000, 0.0037918500000000, -0.0016185400000000 ] - [ -0.0009913600000000, 0.0006607500000000, 0.0000098700000000 ] - [ -0.0009003600000000, -0.0011224600000000, -0.0008749300000000 ] - [ -0.0004945100000000, -0.0004891100000000, 0.0000292400000000 ] - [ 0.0004227800000000, -0.0000775300000000, -0.0004188600000000 ] - [ 0.0000263800000000, 0.0008349700000000, 0.0025497500000000 ] - [ -0.0030210900000000, 0.0020710600000000, -0.0101423500000000 ] - [ -0.0000933700000000, -0.0002329200000000, 0.0001005800000000 ] - [ -0.0004806800000000, -0.0003176100000000, -0.0006242200000000 ] - [ -0.0005770400000000, -0.0033809800000000, -0.0000776200000000 ] - [ -0.0001097000000000, -0.0003637100000000, 0.0002891800000000 ] - [ -0.0001172600000000, -0.0010153300000000, 0.0000553200000000 ] - [ 0.0002671100000000, -0.0001290300000000, -0.0000954800000000 ] - [ 0.0001572300000000, 0.0009727700000000, -0.0006630000000000 ] - [ 0.0001985000000000, -0.0014490400000000, 0.0002985600000000 ] - [ 0.0003954200000000, -0.0002784800000000, -0.0008896000000000 ] - [ 0.0004629000000000, -0.0017771600000000, 0.0034979000000000 ] - [ -0.0008951200000000, 0.0037645500000000, 0.0032534700000000 ] - [ -0.0000239000000000, -0.0004647700000000, -0.0002262200000000 ] - [ 0.0027627000000000, -0.0027498700000000, 0.0009156500000000 ] - [ -0.0000105900000000, -0.0006506000000000, 0.0001691000000000 ] - [ 0.0041484500000000, -0.0022841500000000, -0.0088853300000000 ] - [ 0.0002734700000000, -0.0005528100000000, -0.0001333400000000 ] - [ -0.0002408200000000, -0.0001604900000000, 0.0005377900000000 ] - [ -0.0000925700000000, 0.0003140000000000, -0.0003085400000000 ] - [ 0.0002203800000000, -0.0004330400000000, -0.0000976900000000 ] - [ -0.0001522600000000, -0.0005502600000000, 0.0000365600000000 ]- atom: 21 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0002737500000000, 0.0000372800000000, -0.0002469900000000 ] - [ 0.0039632700000000, -0.0040247700000000, 0.0072568100000000 ] - [ -0.0002518600000000, 0.0012508100000000, 0.0000106100000000 ] - [ -0.0003468900000000, -0.0004480700000000, -0.0002407900000000 ] - [ 0.0074587600000000, -0.0034541300000000, -0.0018466800000000 ] - [ 0.0067528000000000, 0.0058799900000000, 0.0029044100000000 ] - [ 0.0040201600000000, 0.0014473600000000, 0.0063660900000000 ] - [ 0.0003663700000000, 0.0001223300000000, 0.0000340900000000 ] - [ 0.0057170100000000, 0.0021585500000000, -0.0008643300000000 ] - [ 0.0013136400000000, -0.0011661700000000, 0.0019445000000000 ] - [ 0.0003690400000000, 0.0000551900000000, 0.0003221800000000 ] - [ 0.0007593800000000, -0.0002368300000000, 0.0001063900000000 ] - [ 0.0029200900000000, -0.0009579300000000, 0.0014460800000000 ] - [ 0.0058366100000000, -0.0002233100000000, 0.0031760800000000 ] - [ -0.0250695500000000, 0.0174989400000000, -0.0011935900000000 ] - [ -0.0151755500000000, 0.0068999100000000, -0.0321007800000000 ] - [ -0.0053500200000000, -0.0042427800000000, -0.0012533600000000 ] - [ -0.0024633100000000, 0.0010618100000000, 0.0000543300000000 ] - [ 0.0031121500000000, 0.0007286000000000, 0.0010122900000000 ] - [ 0.0014719400000000, 0.0003346100000000, 0.0006344100000000 ] - [ -0.5922178700000000, -0.0045109400000000, 0.0157998400000000 ] - [ 0.0004253900000000, 0.0055572800000000, -0.0009095500000000 ] - [ -0.0009823400000000, -0.0013921700000000, 0.0003629000000000 ] - [ 0.0052641700000000, 0.0000587300000000, 0.0010618500000000 ] - [ 0.0036635000000000, -0.0003458600000000, 0.0007279200000000 ] - [ -0.0024064200000000, -0.0036831900000000, -0.0086693800000000 ] - [ 0.0012240600000000, 0.0001360500000000, 0.0001230700000000 ] - [ 0.0018813900000000, 0.0018614800000000, 0.0035373300000000 ] - [ 0.0055097100000000, -0.0019213400000000, -0.0022839500000000 ] - [ -0.0006597700000000, 0.0022287400000000, -0.0043408600000000 ] - [ -0.0020771100000000, 0.0019802500000000, -0.0033997900000000 ] - [ 0.0011876500000000, 0.0014254100000000, 0.0013606300000000 ] - [ 0.0001735700000000, 0.0016941000000000, -0.0008951300000000 ] - [ -0.0016881500000000, -0.0004377900000000, -0.0013651200000000 ] - [ -0.0013573600000000, -0.0019457500000000, -0.0008412100000000 ] - [ 0.0029985600000000, -0.0019394500000000, 0.0033367900000000 ] - [ -0.0009395600000000, 0.0006182600000000, 0.0003124400000000 ] - [ -0.0002281500000000, 0.0003201300000000, -0.0006523800000000 ] - [ 0.0031322200000000, 0.0015758500000000, 0.0051509900000000 ] - [ -0.0027219600000000, 0.0009421900000000, -0.0004103200000000 ] - [ 0.0042011600000000, 0.0016728200000000, 0.0047249400000000 ] - [ -0.0012699500000000, 0.0004805800000000, -0.0010007300000000 ] - [ 0.2927607000000000, -0.0793438100000000, -0.0025379900000000 ] - [ 0.0024603100000000, 0.0027115000000000, -0.0013718200000000 ] - [ 0.1754426200000000, 0.1143502400000000, -0.0166013300000000 ] - [ -0.0000112700000000, -0.0026631600000000, 0.0052869800000000 ] - [ 0.0715241700000000, -0.0275738500000000, 0.0378956900000000 ] - [ 0.0002543500000000, -0.0004493800000000, 0.0030615700000000 ] - [ -0.0021982300000000, -0.0017185100000000, -0.0022115500000000 ] - [ -0.0022962000000000, -0.0000419900000000, -0.0003567800000000 ] - [ 0.0519853000000000, -0.0162254800000000, -0.0264020500000000 ] - [ -0.0030989800000000, 0.0012087000000000, -0.0016093300000000 ] - [ -0.0016001200000000, -0.0005455800000000, 0.0001871600000000 ] - [ -0.0046267900000000, -0.0002381000000000, -0.0015466800000000 ] - [ 0.0061521000000000, 0.0025274300000000, 0.0018240300000000 ] - [ 0.0011193000000000, 0.0008943100000000, 0.0012922700000000 ] - [ -0.0008128100000000, 0.0015849500000000, 0.0010024200000000 ] - [ 0.0009289600000000, -0.0002156600000000, 0.0007576400000000 ] - [ -0.0009054800000000, -0.0029413300000000, -0.0020340200000000 ] - [ -0.0012397700000000, -0.0002687300000000, -0.0013006100000000 ] - [ 0.0014164700000000, -0.0002928700000000, -0.0003041000000000 ] - [ 0.0020507600000000, 0.0005381900000000, 0.0041886500000000 ] - [ -0.0002097300000000, -0.0006827400000000, -0.0004949500000000 ] - [ 0.0015716500000000, -0.0012079800000000, 0.0009818300000000 ] - [ -0.0012261000000000, -0.0007453900000000, -0.0003976300000000 ] - [ 0.0033287600000000, -0.0027645600000000, 0.0009432100000000 ] - [ -0.0009170400000000, 0.0001239100000000, 0.0000034100000000 ] - [ -0.0005998000000000, 0.0000566100000000, -0.0006723700000000 ] - [ -0.0004089600000000, -0.0004629300000000, -0.0002403000000000 ] - [ -0.0016100400000000, -0.0010549000000000, -0.0006489800000000 ] - [ -0.0005958000000000, -0.0000419200000000, 0.0002166500000000 ] - [ -0.0017491700000000, -0.0011282400000000, -0.0007564100000000 ] - [ 0.0001830900000000, -0.0007147200000000, -0.0005686200000000 ] - [ 0.0002004900000000, -0.0013790400000000, 0.0010641100000000 ] - [ -0.0002774700000000, -0.0001322900000000, -0.0004647400000000 ] - [ 0.0017822900000000, -0.0008904100000000, 0.0003395200000000 ] - [ -0.0009291600000000, -0.0086979800000000, 0.0019216400000000 ] - [ -0.0002715400000000, -0.0003624100000000, 0.0007513000000000 ] - [ -0.0020208800000000, 0.0007272600000000, 0.0002045200000000 ] - [ -0.0037990100000000, 0.0009641200000000, -0.0006543700000000 ]- atom: 21 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ 0.0002813100000000, -0.0008281200000000, 0.0002511100000000 ] - [ -0.0039805300000000, 0.0040740100000000, -0.0072986900000000 ] - [ 0.0002587800000000, -0.0004760800000000, -0.0000085500000000 ] - [ 0.0003567000000000, 0.0018286500000000, 0.0002463500000000 ] - [ -0.0074789800000000, 0.0034843000000000, 0.0018610000000000 ] - [ -0.0068305400000000, -0.0073189600000000, -0.0029277300000000 ] - [ -0.0040048000000000, -0.0021807100000000, -0.0062973500000000 ] - [ -0.0003735000000000, -0.0001315400000000, -0.0000372900000000 ] - [ -0.0056765400000000, -0.0013294500000000, 0.0008463800000000 ] - [ -0.0013122000000000, 0.0025176900000000, -0.0019248100000000 ] - [ -0.0003760500000000, -0.0000654700000000, -0.0003257500000000 ] - [ -0.0007712500000000, -0.0011420900000000, -0.0001101900000000 ] - [ -0.0032204200000000, 0.0007330800000000, -0.0017573200000000 ] - [ -0.0061215800000000, 0.0004787500000000, -0.0034706300000000 ] - [ 0.0252731500000000, -0.0178368300000000, 0.0015113600000000 ] - [ 0.0154145400000000, -0.0065987800000000, 0.0323788400000000 ] - [ 0.0050512800000000, 0.0040100300000000, 0.0009299300000000 ] - [ 0.0021641600000000, -0.0008455700000000, -0.0003738700000000 ] - [ -0.0027936800000000, -0.0010021000000000, -0.0006989200000000 ] - [ -0.0011600100000000, -0.0000904700000000, -0.0003213600000000 ] - [ 0.6096491300000000, -0.0124790300000000, -0.0161276300000000 ] - [ -0.0004046500000000, -0.0062019100000000, 0.0009172500000000 ] - [ 0.0010213600000000, 0.0019954400000000, -0.0003565900000000 ] - [ -0.0060624000000000, -0.0004778000000000, -0.0010163700000000 ] - [ -0.0044471600000000, 0.0008000300000000, -0.0006881300000000 ] - [ 0.0031928600000000, 0.0041576900000000, 0.0086353000000000 ] - [ -0.0004350200000000, -0.0005716400000000, -0.0001563000000000 ] - [ -0.0019091900000000, -0.0024837800000000, -0.0035751300000000 ] - [ -0.0054789800000000, 0.0024791400000000, 0.0022405600000000 ] - [ -0.0001455500000000, -0.0026771700000000, 0.0044069400000000 ] - [ 0.0012828200000000, -0.0015662700000000, 0.0034787000000000 ] - [ -0.0003905000000000, -0.0010236000000000, -0.0013987000000000 ] - [ -0.0004407000000000, -0.0017901900000000, 0.0009429800000000 ] - [ 0.0022957600000000, 0.0002754400000000, 0.0009578200000000 ] - [ 0.0009700600000000, 0.0016907800000000, 0.0001984200000000 ] - [ -0.0026434300000000, 0.0016900500000000, -0.0027161600000000 ] - [ 0.0007865800000000, -0.0003479900000000, 0.0002641400000000 ] - [ -0.0001696100000000, -0.0000484600000000, 0.0000054000000000 ] - [ -0.0033079000000000, -0.0016771000000000, -0.0056287400000000 ] - [ 0.0029157300000000, -0.0008686100000000, 0.0009094800000000 ] - [ -0.0047531200000000, -0.0021724800000000, -0.0044405400000000 ] - [ 0.0018806300000000, -0.0003302900000000, 0.0006043300000000 ] - [ -0.3128184500000000, 0.0878453500000000, 0.0037893300000000 ] - [ -0.0023169500000000, -0.0024198900000000, 0.0008074000000000 ] - [ -0.1712837700000000, -0.1071465800000000, 0.0151521600000000 ] - [ 0.0002380600000000, 0.0027493800000000, -0.0053666500000000 ] - [ -0.0728144700000000, 0.0278423200000000, -0.0381758900000000 ] - [ -0.0008267200000000, 0.0006078800000000, -0.0027093600000000 ] - [ 0.0019410700000000, 0.0018218300000000, 0.0022749600000000 ] - [ 0.0024822500000000, -0.0000648400000000, 0.0008576000000000 ] - [ -0.0524404300000000, 0.0167835900000000, 0.0267518200000000 ] - [ 0.0036301800000000, -0.0017074400000000, 0.0013158700000000 ] - [ 0.0014472900000000, 0.0002684900000000, 0.0003935400000000 ] - [ 0.0051709700000000, 0.0007177400000000, 0.0012445500000000 ] - [ -0.0059508000000000, -0.0026058300000000, -0.0018914200000000 ] - [ -0.0007469900000000, -0.0006311500000000, -0.0006622700000000 ] - [ 0.0005884700000000, -0.0016331300000000, -0.0009376700000000 ] - [ -0.0003189800000000, 0.0000613400000000, -0.0011639600000000 ] - [ 0.0005731700000000, 0.0026921700000000, 0.0014535700000000 ] - [ 0.0016348600000000, -0.0000083100000000, 0.0019565900000000 ] - [ -0.0015648400000000, 0.0005436300000000, 0.0008717300000000 ] - [ -0.0023953100000000, -0.0002701400000000, -0.0047473400000000 ] - [ 0.0000043200000000, 0.0006095600000000, -0.0000090300000000 ] - [ -0.0013923000000000, 0.0012987400000000, -0.0004864900000000 ] - [ 0.0006905800000000, 0.0002677400000000, 0.0006973000000000 ] - [ -0.0027477600000000, 0.0029569800000000, -0.0013618500000000 ] - [ 0.0003831100000000, 0.0003698800000000, 0.0002938000000000 ] - [ 0.0007492700000000, 0.0002360200000000, 0.0000852200000000 ] - [ 0.0002077400000000, 0.0005633600000000, -0.0002653100000000 ] - [ 0.0018705600000000, 0.0011533700000000, 0.0006059200000000 ] - [ -0.0000189500000000, -0.0001167100000000, 0.0001806300000000 ] - [ 0.0011420200000000, 0.0013011300000000, 0.0011622500000000 ] - [ -0.0004142500000000, 0.0008043000000000, 0.0006242900000000 ] - [ -0.0000005200000000, 0.0013068900000000, -0.0005706600000000 ] - [ 0.0004290700000000, -0.0001500300000000, -0.0001156300000000 ] - [ -0.0012418700000000, 0.0004101100000000, -0.0006396500000000 ] - [ 0.0007828200000000, 0.0085064800000000, -0.0013438200000000 ] - [ 0.0008240200000000, 0.0008596800000000, -0.0010537600000000 ] - [ 0.0022549000000000, -0.0008006700000000, -0.0002472100000000 ] - [ 0.0041420200000000, -0.0006758200000000, 0.0012999100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005867200000000, 0.0013930600000000, 0.0003826000000000 ] - [ -0.0028631300000000, -0.0018175400000000, -0.0035651800000000 ] - [ 0.0010978000000000, 0.0021870300000000, 0.0004173000000000 ] - [ -0.0006931500000000, 0.0017816200000000, -0.0006382000000000 ] - [ -0.0028237600000000, -0.0010688500000000, 0.0006690100000000 ] - [ 0.0040418200000000, -0.0028746200000000, 0.0004156200000000 ] - [ 0.0026428000000000, -0.0044438200000000, 0.0053198100000000 ] - [ -0.0004966500000000, 0.0021406300000000, -0.0002856500000000 ] - [ 0.0059049500000000, -0.0012588700000000, -0.0007768200000000 ] - [ -0.0042357700000000, 0.0023199000000000, -0.0030894600000000 ] - [ -0.0008051500000000, 0.0024750100000000, -0.0003584500000000 ] - [ 0.0010305500000000, 0.0010232400000000, 0.0001137200000000 ] - [ 0.0006205600000000, -0.0003212300000000, 0.0001064900000000 ] - [ 0.0003037600000000, -0.0043735300000000, -0.0009299400000000 ] - [ -0.0078300200000000, 0.0519831100000000, -0.0021815900000000 ] - [ 0.0024150100000000, -0.0237772400000000, 0.0048340100000000 ] - [ 0.0012537200000000, 0.0385192000000000, 0.0087855100000000 ] - [ -0.0030371600000000, 0.0114633800000000, 0.0011633900000000 ] - [ -0.0003855800000000, 0.0009487200000000, 0.0004466900000000 ] - [ 0.0010533800000000, 0.0036332300000000, -0.0001844400000000 ] - [ -0.0005749000000000, -0.5585781700000000, 0.0182798800000000 ] - [ 0.0077683600000000, -0.0016537000000000, 0.0054093000000000 ] - [ -0.0047628300000000, 0.0067480300000000, 0.0015234300000000 ] - [ -0.0006647400000000, -0.0051230700000000, 0.0000265800000000 ] - [ -0.0009750400000000, -0.0005720800000000, 0.0009749000000000 ] - [ 0.0043437500000000, -0.0018696600000000, -0.0064369600000000 ] - [ 0.0007504800000000, 0.0031695200000000, 0.0002576300000000 ] - [ 0.0024412800000000, 0.0065458200000000, 0.0066368900000000 ] - [ -0.0109478500000000, -0.0039677700000000, -0.0033388900000000 ] - [ -0.0028165500000000, 0.0126851000000000, -0.0057113200000000 ] - [ 0.0013923500000000, 0.0136972100000000, -0.0047995100000000 ] - [ -0.0008291000000000, 0.0018680900000000, 0.0002711900000000 ] - [ 0.0016793900000000, -0.0008355500000000, -0.0002333200000000 ] - [ 0.0010504100000000, 0.0019071400000000, 0.0009058900000000 ] - [ -0.0024511400000000, -0.0012818700000000, -0.0028393700000000 ] - [ -0.0037563400000000, -0.0006850200000000, -0.0046264300000000 ] - [ 0.0000525400000000, -0.0005124600000000, 0.0002442800000000 ] - [ 0.0011223300000000, -0.0025309900000000, 0.0008777000000000 ] - [ -0.0002041800000000, 0.0120060600000000, -0.0001441400000000 ] - [ -0.0012900100000000, 0.0026931500000000, 0.0000503500000000 ] - [ -0.0001632100000000, 0.0011138700000000, 0.0048311600000000 ] - [ -0.0002933000000000, 0.0000324700000000, -0.0007991900000000 ] - [ -0.0838103400000000, 0.0918019200000000, -0.0040893900000000 ] - [ 0.0004574900000000, -0.0029297000000000, -0.0017015600000000 ] - [ 0.1311323000000000, 0.1867539100000000, -0.0197908500000000 ] - [ -0.0039948400000000, 0.0005460200000000, -0.0053347200000000 ] - [ -0.0292304900000000, 0.1085529400000000, -0.0927262500000000 ] - [ -0.0031273600000000, -0.0011331800000000, 0.0056794900000000 ] - [ -0.0037172300000000, 0.0027008600000000, -0.0001885400000000 ] - [ -0.0007715000000000, 0.0022352400000000, -0.0004784600000000 ] - [ -0.0137396900000000, 0.1248304100000000, 0.0902905700000000 ] - [ 0.0008556200000000, 0.0002948000000000, 0.0000438900000000 ] - [ 0.0001979800000000, 0.0018401900000000, -0.0006090200000000 ] - [ 0.0012417700000000, 0.0022449700000000, 0.0004752100000000 ] - [ 0.0074119500000000, -0.0037695200000000, 0.0011608400000000 ] - [ 0.0004631400000000, -0.0024424900000000, -0.0007837100000000 ] - [ 0.0067325300000000, -0.0013146100000000, 0.0001618700000000 ] - [ 0.0008254400000000, -0.0035413400000000, -0.0008829100000000 ] - [ -0.0041995600000000, -0.0059370700000000, -0.0065429900000000 ] - [ -0.0012438700000000, -0.0005855400000000, -0.0017453400000000 ] - [ -0.0001949900000000, -0.0019070500000000, -0.0006009700000000 ] - [ 0.0034865500000000, 0.0021421700000000, 0.0030947600000000 ] - [ -0.0000361900000000, -0.0023348100000000, -0.0004988900000000 ] - [ 0.0007334700000000, -0.0122587000000000, 0.0006073600000000 ] - [ 0.0006693000000000, -0.0013815700000000, 0.0002283100000000 ] - [ -0.0017779700000000, -0.0074733300000000, 0.0027659200000000 ] - [ -0.0000760900000000, -0.0012970300000000, 0.0003932100000000 ] - [ 0.0003237800000000, 0.0004272500000000, -0.0000024400000000 ] - [ -0.0007714600000000, -0.0023108100000000, -0.0003026000000000 ] - [ -0.0023872800000000, -0.0030739900000000, -0.0008179700000000 ] - [ -0.0002228300000000, -0.0012991900000000, 0.0008105700000000 ] - [ -0.0002915300000000, -0.0001741800000000, -0.0002546600000000 ] - [ 0.0008765200000000, -0.0029484900000000, -0.0010496400000000 ] - [ -0.0015219500000000, -0.0086039000000000, 0.0016283900000000 ] - [ 0.0000832400000000, -0.0017793000000000, -0.0010258900000000 ] - [ 0.0015803900000000, -0.0049312600000000, 0.0013672900000000 ] - [ -0.0007783000000000, -0.0153587300000000, 0.0042301000000000 ] - [ -0.0004527400000000, -0.0041733800000000, 0.0004869500000000 ] - [ 0.0038352200000000, -0.0006793700000000, 0.0006708900000000 ] - [ 0.0027871100000000, 0.0044792800000000, 0.0033267100000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005923100000000, -0.0021737200000000, -0.0003865200000000 ] - [ 0.0028512700000000, 0.0018013000000000, 0.0035422600000000 ] - [ -0.0011078100000000, -0.0014013800000000, -0.0004212600000000 ] - [ 0.0006890700000000, -0.0004047200000000, 0.0006350400000000 ] - [ 0.0028109800000000, 0.0010552600000000, -0.0006596600000000 ] - [ -0.0040707200000000, 0.0014988900000000, -0.0004205200000000 ] - [ -0.0026321800000000, 0.0036418700000000, -0.0053039200000000 ] - [ 0.0005011300000000, -0.0021374100000000, 0.0002882100000000 ] - [ -0.0058925600000000, 0.0020371000000000, 0.0007700000000000 ] - [ 0.0042488900000000, -0.0009305500000000, 0.0031120100000000 ] - [ 0.0008107100000000, -0.0024738000000000, 0.0003606000000000 ] - [ -0.0010260400000000, -0.0024062500000000, -0.0001121100000000 ] - [ -0.0009389300000000, 0.0000545400000000, -0.0004155900000000 ] - [ -0.0006175100000000, 0.0046263400000000, 0.0006193400000000 ] - [ 0.0081578000000000, -0.0518297700000000, 0.0024564800000000 ] - [ -0.0022117300000000, 0.0241727500000000, -0.0045759800000000 ] - [ -0.0015054400000000, -0.0389640800000000, -0.0092884800000000 ] - [ 0.0027294700000000, -0.0112179100000000, -0.0014705800000000 ] - [ 0.0006933700000000, -0.0011869400000000, -0.0001346900000000 ] - [ -0.0007463600000000, -0.0033816600000000, 0.0004908200000000 ] - [ -0.0082286500000000, 0.5546659300000000, -0.0145919000000000 ] - [ -0.0077418000000000, 0.0010930200000000, -0.0054266400000000 ] - [ 0.0047310400000000, -0.0061197200000000, -0.0015181400000000 ] - [ -0.0001284600000000, 0.0046962700000000, 0.0000066700000000 ] - [ 0.0001776400000000, 0.0009840700000000, -0.0009421700000000 ] - [ -0.0035431600000000, 0.0022625300000000, 0.0064106800000000 ] - [ 0.0000452200000000, -0.0035923900000000, -0.0002968800000000 ] - [ -0.0024296400000000, -0.0071599300000000, -0.0066150500000000 ] - [ 0.0109759500000000, 0.0046759500000000, 0.0032806700000000 ] - [ 0.0020486400000000, -0.0131171700000000, 0.0057196100000000 ] - [ -0.0021897100000000, -0.0132879600000000, 0.0049617100000000 ] - [ 0.0016227600000000, -0.0014284700000000, -0.0003097800000000 ] - [ -0.0019094100000000, 0.0007520800000000, 0.0002814200000000 ] - [ -0.0004368100000000, -0.0020697200000000, -0.0013052900000000 ] - [ 0.0020624500000000, 0.0010036000000000, 0.0022003700000000 ] - [ 0.0041356800000000, 0.0003912500000000, 0.0052856900000000 ] - [ -0.0002038400000000, 0.0008007600000000, 0.0003416800000000 ] - [ -0.0014950400000000, 0.0027870800000000, -0.0015056400000000 ] - [ 0.0000371800000000, -0.0120358600000000, -0.0003937300000000 ] - [ 0.0014946900000000, -0.0025983900000000, 0.0004550400000000 ] - [ -0.0003854800000000, -0.0015845900000000, -0.0045197200000000 ] - [ 0.0009070400000000, 0.0001332800000000, 0.0003981900000000 ] - [ 0.0820880500000000, -0.0918341800000000, 0.0044418800000000 ] - [ -0.0003101100000000, 0.0032196500000000, 0.0011013300000000 ] - [ -0.1225973000000000, -0.1787917600000000, 0.0179274300000000 ] - [ 0.0041888800000000, -0.0004946700000000, 0.0052797600000000 ] - [ 0.0296557800000000, -0.1095769000000000, 0.0966886000000000 ] - [ 0.0025111000000000, 0.0013137600000000, -0.0052746200000000 ] - [ 0.0034602200000000, -0.0026181400000000, 0.0002405700000000 ] - [ 0.0009757800000000, -0.0023155400000000, 0.0009834300000000 ] - [ 0.0149064000000000, -0.1284661100000000, -0.0966492200000000 ] - [ -0.0003172300000000, -0.0007779200000000, -0.0003417400000000 ] - [ -0.0003501800000000, -0.0021250600000000, 0.0011913700000000 ] - [ -0.0007046400000000, -0.0017533800000000, -0.0007739100000000 ] - [ -0.0071345700000000, 0.0036600700000000, -0.0012030900000000 ] - [ -0.0000739200000000, 0.0027043100000000, 0.0014192900000000 ] - [ -0.0070197900000000, 0.0012061400000000, -0.0000923200000000 ] - [ -0.0002149200000000, 0.0033860700000000, 0.0004899600000000 ] - [ 0.0038082500000000, 0.0056758800000000, 0.0058959400000000 ] - [ 0.0016231200000000, 0.0003329600000000, 0.0023718400000000 ] - [ 0.0000525900000000, 0.0021225400000000, 0.0011442400000000 ] - [ -0.0038124700000000, -0.0019298400000000, -0.0036534800000000 ] - [ -0.0001586000000000, 0.0022386600000000, -0.0000037100000000 ] - [ -0.0005404100000000, 0.0123703700000000, -0.0000969900000000 ] - [ -0.0012098300000000, 0.0008876100000000, 0.0000679900000000 ] - [ 0.0023857700000000, 0.0076973000000000, -0.0031948500000000 ] - [ -0.0004636800000000, 0.0017841400000000, -0.0000952400000000 ] - [ -0.0001728000000000, -0.0001539000000000, -0.0005766900000000 ] - [ 0.0005737000000000, 0.0023924300000000, -0.0001997500000000 ] - [ 0.0026281600000000, 0.0031642700000000, 0.0007656700000000 ] - [ -0.0003880600000000, 0.0011373200000000, -0.0004071700000000 ] - [ -0.0003212500000000, 0.0003288900000000, 0.0006516800000000 ] - [ -0.0011286000000000, 0.0030421700000000, 0.0010967500000000 ] - [ 0.0017252500000000, 0.0085211500000000, -0.0011477300000000 ] - [ 0.0000685000000000, 0.0015007800000000, 0.0004441900000000 ] - [ -0.0010453000000000, 0.0044492100000000, -0.0016869400000000 ] - [ 0.0006203700000000, 0.0150691300000000, -0.0036328900000000 ] - [ 0.0009836500000000, 0.0046624400000000, -0.0007840900000000 ] - [ -0.0035904200000000, 0.0005680100000000, -0.0007129300000000 ] - [ -0.0023989300000000, -0.0042293600000000, -0.0026767900000000 ]- atom: 21 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ 0.0006054300000000, -0.0001917000000000, 0.0007640400000000 ] - [ 0.0017645900000000, -0.0005373000000000, -0.0015778100000000 ] - [ 0.0008172100000000, 0.0001173600000000, -0.0001145600000000 ] - [ 0.0003232500000000, 0.0013876800000000, 0.0002833300000000 ] - [ -0.0038101200000000, 0.0014835600000000, 0.0013300200000000 ] - [ -0.0008020800000000, -0.0034641600000000, -0.0024748700000000 ] - [ 0.0042355400000000, 0.0036190000000000, 0.0005993000000000 ] - [ -0.0005652600000000, -0.0005210700000000, 0.0002014800000000 ] - [ -0.0029105300000000, -0.0001427900000000, 0.0009610800000000 ] - [ 0.0035713400000000, -0.0022536100000000, 0.0016749100000000 ] - [ -0.0005653800000000, -0.0002459100000000, -0.0008081800000000 ] - [ -0.0005344000000000, -0.0005196200000000, -0.0000353600000000 ] - [ -0.0006006000000000, 0.0012008600000000, -0.0004508300000000 ] - [ 0.0005234800000000, -0.0003542400000000, -0.0010087700000000 ] - [ 0.0115053600000000, -0.0091019800000000, -0.0008569700000000 ] - [ -0.0509091300000000, -0.0116549000000000, 0.0818708700000000 ] - [ 0.0037307200000000, 0.0311167200000000, -0.0032903800000000 ] - [ 0.0001219500000000, 0.0011424600000000, -0.0002309300000000 ] - [ 0.0006858600000000, -0.0011468000000000, 0.0007454500000000 ] - [ 0.0001543000000000, 0.0003356500000000, 0.0000943000000000 ] - [ 0.2687306100000000, 0.0181289400000000, -0.4700382200000000 ] - [ 0.0015234300000000, -0.0055665600000000, 0.0078977500000000 ] - [ 0.0011061300000000, 0.0016611300000000, -0.0001368700000000 ] - [ -0.0018407700000000, -0.0003330800000000, 0.0011511000000000 ] - [ -0.0014606000000000, 0.0013284100000000, -0.0000689000000000 ] - [ -0.0063007300000000, 0.0077731100000000, 0.0042397000000000 ] - [ 0.0001725300000000, -0.0001117700000000, 0.0002572400000000 ] - [ -0.0011791300000000, 0.0000497800000000, -0.0023909200000000 ] - [ -0.0061223000000000, -0.0028591500000000, 0.0024756700000000 ] - [ -0.0042673900000000, 0.0039459000000000, 0.0026170300000000 ] - [ -0.0027972700000000, -0.0049742500000000, 0.0002113700000000 ] - [ 0.0013163300000000, -0.0005697000000000, -0.0001781800000000 ] - [ -0.0008597600000000, -0.0011808100000000, 0.0003982400000000 ] - [ -0.0002916000000000, -0.0001766400000000, -0.0004426700000000 ] - [ -0.0005598100000000, 0.0006396900000000, -0.0021534100000000 ] - [ -0.0036602700000000, -0.0003298200000000, -0.0055397100000000 ] - [ 0.0001443700000000, -0.0004991800000000, 0.0001156300000000 ] - [ -0.0006047700000000, -0.0000942900000000, -0.0003603700000000 ] - [ 0.0035447000000000, -0.0061136600000000, -0.0049222200000000 ] - [ 0.0006249300000000, -0.0006085100000000, -0.0001152700000000 ] - [ 0.0014789300000000, -0.0005867500000000, -0.0032331300000000 ] - [ 0.0008514600000000, -0.0003714700000000, 0.0001505000000000 ] - [ -0.1325943800000000, 0.0339504100000000, 0.0518913500000000 ] - [ 0.0000660400000000, -0.0031616700000000, 0.0008188600000000 ] - [ -0.0894567100000000, -0.0627634700000000, 0.0531309300000000 ] - [ 0.0034973900000000, 0.0028076400000000, -0.0034456900000000 ] - [ 0.0222685800000000, -0.0760410300000000, 0.1550495400000000 ] - [ 0.0008848600000000, -0.0021214300000000, -0.0022307400000000 ] - [ -0.0012295400000000, 0.0018055500000000, -0.0005194100000000 ] - [ 0.0001323200000000, -0.0003363700000000, 0.0005723300000000 ] - [ -0.0335844400000000, 0.0807690900000000, 0.1409645300000000 ] - [ 0.0012459500000000, -0.0010115500000000, 0.0003702500000000 ] - [ 0.0002233900000000, 0.0005753100000000, -0.0001738600000000 ] - [ 0.0015816100000000, 0.0003081800000000, 0.0001298600000000 ] - [ -0.0031114200000000, -0.0014008600000000, -0.0007825200000000 ] - [ -0.0004504400000000, -0.0006510500000000, -0.0001731000000000 ] - [ 0.0052464200000000, 0.0009036200000000, 0.0022400500000000 ] - [ 0.0006997200000000, -0.0013392800000000, -0.0020222800000000 ] - [ 0.0005832700000000, 0.0010619500000000, 0.0014653000000000 ] - [ 0.0007135600000000, -0.0010956300000000, 0.0011581300000000 ] - [ 0.0029107000000000, 0.0040846000000000, -0.0033661000000000 ] - [ 0.0014921200000000, 0.0020736800000000, -0.0075388900000000 ] - [ -0.0007717800000000, 0.0003659600000000, -0.0002679500000000 ] - [ -0.0025508900000000, -0.0084426300000000, -0.0003737800000000 ] - [ -0.0007538600000000, 0.0005100800000000, 0.0001373200000000 ] - [ -0.0000979400000000, 0.0034919400000000, 0.0044400100000000 ] - [ -0.0000264800000000, 0.0002838100000000, 0.0001469800000000 ] - [ -0.0001420700000000, 0.0005469600000000, -0.0003061100000000 ] - [ -0.0002918900000000, 0.0003151000000000, -0.0004400200000000 ] - [ 0.0009015400000000, 0.0002907400000000, 0.0004476100000000 ] - [ -0.0003692300000000, -0.0001920500000000, 0.0000849200000000 ] - [ -0.0002514800000000, 0.0006173600000000, 0.0003703500000000 ] - [ 0.0002657800000000, -0.0000962100000000, 0.0004907600000000 ] - [ 0.0009814600000000, 0.0007233500000000, 0.0000553700000000 ] - [ 0.0001632600000000, -0.0005306500000000, -0.0003567600000000 ] - [ 0.0004299400000000, 0.0016678700000000, 0.0010638700000000 ] - [ 0.0010128100000000, 0.0021570700000000, 0.0006105000000000 ] - [ 0.0018143400000000, -0.0009249100000000, -0.0008259700000000 ] - [ 0.0010301400000000, 0.0007344700000000, -0.0012671900000000 ] - [ 0.0006468100000000, 0.0006435200000000, 0.0008411000000000 ]- atom: 21 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ -0.0006031100000000, -0.0005937100000000, -0.0007614100000000 ] - [ -0.0017860500000000, 0.0005530900000000, 0.0015725500000000 ] - [ -0.0008154900000000, 0.0006634300000000, 0.0001133700000000 ] - [ -0.0003255300000000, -0.0000067600000000, -0.0002814900000000 ] - [ 0.0037913300000000, -0.0014725500000000, -0.0013434400000000 ] - [ 0.0007954800000000, 0.0020814200000000, 0.0024652400000000 ] - [ -0.0042032200000000, -0.0043870400000000, -0.0005957900000000 ] - [ 0.0005626700000000, 0.0005184800000000, -0.0002031900000000 ] - [ 0.0029342800000000, 0.0009408700000000, -0.0009470200000000 ] - [ -0.0035616000000000, 0.0036144800000000, -0.0016667100000000 ] - [ 0.0005609800000000, 0.0002434400000000, 0.0008060500000000 ] - [ 0.0005328600000000, -0.0008553100000000, 0.0000369400000000 ] - [ 0.0002987200000000, -0.0014470300000000, 0.0001435100000000 ] - [ -0.0008243200000000, 0.0006107300000000, 0.0007082100000000 ] - [ -0.0112441300000000, 0.0087618400000000, 0.0011914700000000 ] - [ 0.0510004300000000, 0.0116453500000000, -0.0812029400000000 ] - [ -0.0039855100000000, -0.0314510200000000, 0.0029327300000000 ] - [ -0.0004211600000000, -0.0008819600000000, -0.0000840800000000 ] - [ -0.0003742500000000, 0.0008860900000000, -0.0004408200000000 ] - [ 0.0001518000000000, -0.0000839100000000, 0.0002143200000000 ] - [ -0.2694405500000000, -0.0083624500000000, 0.4706877300000000 ] - [ -0.0015566300000000, 0.0049168400000000, -0.0078681700000000 ] - [ -0.0010871500000000, -0.0010664900000000, 0.0001297200000000 ] - [ 0.0010611900000000, -0.0000845000000000, -0.0011117400000000 ] - [ 0.0006789900000000, -0.0008990600000000, 0.0001106900000000 ] - [ 0.0070596100000000, -0.0072045600000000, -0.0042855300000000 ] - [ 0.0006108800000000, -0.0003138000000000, -0.0002957000000000 ] - [ 0.0011753200000000, -0.0006566200000000, 0.0023707800000000 ] - [ 0.0061522300000000, 0.0034236000000000, -0.0024363000000000 ] - [ 0.0034783900000000, -0.0043690500000000, -0.0025522400000000 ] - [ 0.0020370500000000, 0.0053810600000000, -0.0001630200000000 ] - [ -0.0005317700000000, 0.0009835700000000, 0.0001404500000000 ] - [ 0.0006099600000000, 0.0010917600000000, -0.0003472000000000 ] - [ 0.0008935700000000, 0.0000092200000000, 0.0000351800000000 ] - [ 0.0001873000000000, -0.0008966400000000, 0.0015140000000000 ] - [ 0.0040127900000000, 0.0000668300000000, 0.0061511400000000 ] - [ -0.0002953100000000, 0.0007752000000000, 0.0004669600000000 ] - [ 0.0002185900000000, 0.0003687500000000, -0.0002840800000000 ] - [ -0.0037000200000000, 0.0059674900000000, 0.0043861400000000 ] - [ -0.0004328500000000, 0.0006878200000000, 0.0006177400000000 ] - [ -0.0020089500000000, 0.0000471800000000, 0.0035284400000000 ] - [ -0.0002497100000000, 0.0005362600000000, -0.0005569200000000 ] - [ 0.1294475500000000, -0.0324274000000000, -0.0526659700000000 ] - [ 0.0000757000000000, 0.0034011700000000, -0.0013753900000000 ] - [ 0.0899914900000000, 0.0640122300000000, -0.0528614700000000 ] - [ -0.0032140600000000, -0.0026869500000000, 0.0033980000000000 ] - [ -0.0202016100000000, 0.0710145500000000, -0.1478667500000000 ] - [ -0.0014692400000000, 0.0022453600000000, 0.0025882900000000 ] - [ 0.0009975200000000, -0.0017164400000000, 0.0005597600000000 ] - [ 0.0000611200000000, 0.0002467900000000, -0.0000711500000000 ] - [ 0.0346051100000000, -0.0882626400000000, -0.1490252900000000 ] - [ -0.0007073400000000, 0.0005165800000000, -0.0006700300000000 ] - [ -0.0003751900000000, -0.0008554100000000, 0.0007604400000000 ] - [ -0.0010488400000000, 0.0001825000000000, -0.0004274100000000 ] - [ 0.0033282400000000, 0.0013239400000000, 0.0007270800000000 ] - [ 0.0008274500000000, 0.0009217900000000, 0.0008170600000000 ] - [ -0.0054785000000000, -0.0009630000000000, -0.0021943500000000 ] - [ -0.0000972900000000, 0.0011668500000000, 0.0016074400000000 ] - [ -0.0009440300000000, -0.0013172500000000, -0.0020768700000000 ] - [ -0.0003325000000000, 0.0008202200000000, -0.0005084800000000 ] - [ -0.0030693700000000, -0.0037925000000000, 0.0039611900000000 ] - [ -0.0018822300000000, -0.0017728400000000, 0.0068958100000000 ] - [ 0.0005724700000000, -0.0004442000000000, -0.0002350500000000 ] - [ 0.0027277200000000, 0.0085124800000000, 0.0008680000000000 ] - [ 0.0002159500000000, -0.0010012700000000, 0.0001605800000000 ] - [ 0.0006787200000000, -0.0032881300000000, -0.0048463600000000 ] - [ -0.0005132300000000, 0.0002113400000000, 0.0001496800000000 ] - [ 0.0002928300000000, -0.0002632800000000, -0.0002825900000000 ] - [ 0.0000961300000000, -0.0002263200000000, -0.0000625800000000 ] - [ -0.0006539700000000, -0.0002001000000000, -0.0004924600000000 ] - [ -0.0002345800000000, 0.0000261100000000, 0.0003193000000000 ] - [ -0.0003526600000000, -0.0004473400000000, 0.0000378800000000 ] - [ -0.0005088500000000, 0.0001832400000000, -0.0004378300000000 ] - [ -0.0007830900000000, -0.0007972800000000, 0.0004412400000000 ] - [ -0.0000129500000000, 0.0002504500000000, -0.0002286600000000 ] - [ 0.0001022100000000, -0.0021608300000000, -0.0013547800000000 ] - [ -0.0011574200000000, -0.0023887200000000, -0.0000294700000000 ] - [ -0.0012647300000000, 0.0014143600000000, 0.0005226600000000 ] - [ -0.0008015700000000, -0.0008076300000000, 0.0012157300000000 ] - [ -0.0002740500000000, -0.0003727200000000, -0.0002127500000000 ]- atom: 22 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0041211200000000, -0.0003857100000000, -0.0026481000000000 ] - [ -0.0051033700000000, -0.0031897700000000, -0.0025634300000000 ] - [ -0.0041057300000000, 0.0003914000000000, -0.0004872800000000 ] - [ -0.0016577900000000, 0.0006875500000000, -0.0004649500000000 ] - [ -0.0051036900000000, 0.0032015800000000, -0.0025687500000000 ] - [ -0.0048195800000000, -0.0006727600000000, -0.0157638900000000 ] - [ 0.0031633800000000, -0.0003917300000000, 0.0010646700000000 ] - [ 0.0020009100000000, -0.0000723900000000, 0.0009266100000000 ] - [ 0.0025710000000000, 0.0003929200000000, 0.0016032700000000 ] - [ 0.0035964100000000, 0.0006920600000000, 0.0011420100000000 ] - [ 0.0020000700000000, 0.0000674800000000, 0.0009245000000000 ] - [ 0.0013418300000000, -0.0006907100000000, 0.0007105200000000 ] - [ -0.0004602000000000, -0.0030303300000000, 0.0003752900000000 ] - [ 0.0403842300000000, -0.0132266500000000, 0.0113830600000000 ] - [ -0.0001600700000000, 0.0027751700000000, 0.0006776800000000 ] - [ 0.0408066700000000, 0.0136621700000000, 0.0116960400000000 ] - [ 0.0111979900000000, -0.0104982400000000, 0.0128520800000000 ] - [ 0.0001858000000000, -0.0021161700000000, -0.0004008800000000 ] - [ 0.0115439500000000, 0.0101903700000000, 0.0130694000000000 ] - [ 0.0005005800000000, 0.0023487500000000, -0.0000883400000000 ] - [ 0.0007878500000000, 0.0075776600000000, 0.0019003400000000 ] - [ -0.5826837499999999, -0.0090600500000000, 0.0177024500000000 ] - [ -0.0030311100000000, 0.0003015300000000, -0.0025207800000000 ] - [ 0.0000221800000000, -0.0079715000000000, 0.0019340000000000 ] - [ -0.0013812900000000, -0.0045247000000000, 0.0007591000000000 ] - [ -0.0006253400000000, 0.0049583200000000, 0.0007262800000000 ] - [ 0.0023103500000000, 0.0022438400000000, -0.0004395000000000 ] - [ 0.0040460500000000, -0.0003113000000000, 0.0021717100000000 ] - [ 0.0087418800000000, 0.0003117600000000, 0.0111133000000000 ] - [ 0.0015088600000000, -0.0026746100000000, -0.0004020200000000 ] - [ 0.0051187700000000, -0.0107945000000000, -0.0042072200000000 ] - [ 0.0058840100000000, 0.0111532200000000, -0.0041985700000000 ] - [ 0.0021923700000000, 0.0000970800000000, 0.0010392700000000 ] - [ -0.0032167500000000, 0.0011647800000000, 0.0024274200000000 ] - [ 0.0660822900000000, 0.0270161100000000, 0.0389250000000000 ] - [ 0.0658684300000000, -0.0270597400000000, 0.0393230100000000 ] - [ 0.0000831200000000, 0.0016092200000000, 0.0012787900000000 ] - [ 0.0015180900000000, -0.0007290400000000, 0.0015456200000000 ] - [ -0.0009733400000000, -0.0070777100000000, -0.0008241800000000 ] - [ -0.0020744000000000, 0.0042394200000000, -0.0004215000000000 ] - [ 0.0004095400000000, -0.0033812300000000, -0.0006482800000000 ] - [ -0.0002896100000000, 0.0014657100000000, -0.0018390800000000 ] - [ -0.0001818900000000, -0.0025523500000000, 0.0031010900000000 ] - [ 0.0002417500000000, -0.0013222600000000, 0.0006948600000000 ] - [ -0.0022668400000000, -0.0041560500000000, -0.0009234300000000 ] - [ 0.2049714700000000, 0.1143559500000000, -0.0560778400000000 ] - [ -0.0038168100000000, -0.0013339700000000, 0.0028254000000000 ] - [ -0.0008933900000000, -0.0013040700000000, -0.0014373500000000 ] - [ 0.1959972000000000, -0.1058397300000000, -0.0521071300000000 ] - [ -0.0007800800000000, 0.0069601800000000, -0.0003187600000000 ] - [ -0.0011589600000000, -0.0017084100000000, -0.0053932900000000 ] - [ 0.0009298600000000, 0.0029061400000000, -0.0009520000000000 ] - [ -0.0013202700000000, 0.0014123500000000, -0.0047973000000000 ] - [ 0.0003315300000000, 0.0030364900000000, 0.0028075800000000 ] - [ 0.0024395300000000, -0.0001787200000000, 0.0009931100000000 ] - [ 0.0019054000000000, 0.0009946600000000, 0.0021853300000000 ] - [ -0.0052454900000000, -0.0016313200000000, -0.0021736900000000 ] - [ 0.0006248600000000, 0.0005278900000000, 0.0004376500000000 ] - [ -0.0022174000000000, -0.0010448600000000, -0.0021474400000000 ] - [ -0.0018371100000000, 0.0007856800000000, -0.0015156600000000 ] - [ -0.0056730500000000, 0.0058279800000000, 0.0002291200000000 ] - [ -0.0088801600000000, 0.0047639900000000, -0.0110582100000000 ] - [ 0.0005477400000000, -0.0050101700000000, 0.0006851300000000 ] - [ -0.0002154000000000, 0.0033284200000000, 0.0004523300000000 ] - [ -0.0039919300000000, -0.0027904400000000, 0.0003159600000000 ] - [ -0.0013891900000000, 0.0029257900000000, 0.0001948700000000 ] - [ -0.0015773500000000, -0.0005025600000000, -0.0001791000000000 ] - [ -0.0054763200000000, -0.0055510200000000, -0.0003525400000000 ] - [ -0.0004257000000000, -0.0032423600000000, -0.0000609700000000 ] - [ -0.0023068300000000, -0.0006412600000000, -0.0005746700000000 ] - [ 0.0000080600000000, -0.0006875100000000, 0.0008386900000000 ] - [ -0.0019930800000000, -0.0027576000000000, 0.0005520600000000 ] - [ -0.0025527600000000, 0.0007339200000000, -0.0005253600000000 ] - [ 0.0007492300000000, 0.0049460300000000, 0.0011927700000000 ] - [ -0.0002284900000000, -0.0005052600000000, -0.0005882100000000 ] - [ -0.0034591200000000, 0.0023138000000000, 0.0000254400000000 ] - [ -0.0003780600000000, 0.0002247000000000, -0.0000044600000000 ] - [ -0.0010331300000000, 0.0009957200000000, -0.0004772200000000 ] - [ -0.0049995600000000, 0.0015355900000000, -0.0022255300000000 ] - [ -0.0085077200000000, -0.0045046100000000, -0.0104258500000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0119717700000000, 0.0000000000000000 ] - [ -0.0009694500000000, 0.0074777700000000, 0.0035424300000000 ] - [ 0.0000000000000000, 0.0036007000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034010800000000, 0.0000000000000000 ] - [ 0.0009694500000000, 0.0074777700000000, -0.0035424300000000 ] - [ 0.0000000000000000, -0.0100248800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000640800000000, 0.0000000000000000 ] - [ 0.0003045700000000, 0.0005088500000000, 0.0002764700000000 ] - [ 0.0000000000000000, 0.0009451000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014254300000000, 0.0000000000000000 ] - [ -0.0003045700000000, 0.0005088500000000, -0.0002764700000000 ] - [ 0.0000000000000000, 0.0006068900000000, 0.0000000000000000 ] - [ -0.0004088100000000, 0.0055350800000000, -0.0013793200000000 ] - [ -0.0302359700000000, -0.0002562200000000, -0.0119754200000000 ] - [ 0.0004088100000000, 0.0055350800000000, 0.0013793200000000 ] - [ 0.0302359700000000, -0.0002562200000000, 0.0119754200000000 ] - [ -0.0274101200000000, -0.0047193400000000, -0.0197690300000000 ] - [ -0.0022491100000000, 0.0072445000000000, 0.0001589100000000 ] - [ 0.0274101200000000, -0.0047193400000000, 0.0197690300000000 ] - [ 0.0022491100000000, 0.0072445000000000, -0.0001589100000000 ] - [ 0.0062977100000000, -0.0015950800000000, -0.0030354900000000 ] - [ 0.0000000000000000, -0.5622931100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0073215800000000, 0.0000000000000000 ] - [ -0.0062977100000000, -0.0015950800000000, 0.0030354900000000 ] - [ -0.0021241300000000, 0.0066352300000000, 0.0007266200000000 ] - [ 0.0021241300000000, 0.0066352300000000, -0.0007266200000000 ] - [ 0.0025517800000000, 0.0066441300000000, 0.0013785400000000 ] - [ 0.0000000000000000, 0.0040566000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0149264900000000, 0.0000000000000000 ] - [ -0.0025517800000000, 0.0066441300000000, -0.0013785400000000 ] - [ -0.0025518200000000, -0.0040760700000000, -0.0044690100000000 ] - [ 0.0025518200000000, -0.0040760700000000, 0.0044690100000000 ] - [ -0.0009701100000000, -0.0033851400000000, 0.0006362300000000 ] - [ 0.0031130700000000, 0.0014924600000000, -0.0028949800000000 ] - [ 0.0187117200000000, 0.1232733200000000, 0.0904729500000000 ] - [ -0.0187117200000000, 0.1232733200000000, -0.0904729500000000 ] - [ 0.0004609700000000, -0.0048380500000000, -0.0014551200000000 ] - [ -0.0000007700000000, -0.0029653500000000, 0.0008529100000000 ] - [ -0.0003895400000000, -0.0058723400000000, -0.0000142000000000 ] - [ 0.0010515200000000, -0.0007974100000000, -0.0003304700000000 ] - [ -0.0029558600000000, -0.0040918000000000, -0.0007357700000000 ] - [ 0.0009372300000000, -0.0022527400000000, 0.0013180900000000 ] - [ -0.0047879100000000, 0.0000514600000000, 0.0005821800000000 ] - [ -0.0004609700000000, -0.0048380500000000, 0.0014551200000000 ] - [ -0.0010515200000000, -0.0007974100000000, 0.0003304700000000 ] - [ 0.1082780900000000, 0.1376233000000000, -0.0477436500000000 ] - [ -0.0031130700000000, 0.0014924600000000, 0.0028949800000000 ] - [ -0.0009372300000000, -0.0022527400000000, -0.0013180900000000 ] - [ -0.1082780900000000, 0.1376233000000000, 0.0477436500000000 ] - [ 0.0003895400000000, -0.0058723400000000, 0.0000142000000000 ] - [ 0.0000509500000000, 0.0092160100000000, -0.0003020700000000 ] - [ 0.0029558600000000, -0.0040918000000000, 0.0007357700000000 ] - [ -0.0000509500000000, 0.0092160100000000, 0.0003020700000000 ] - [ 0.0047879100000000, 0.0000514600000000, -0.0005821800000000 ] - [ 0.0009701100000000, -0.0033851400000000, -0.0006362300000000 ] - [ 0.0000007700000000, -0.0029653500000000, -0.0008529100000000 ] - [ 0.0073579700000000, 0.0074253700000000, 0.0010227300000000 ] - [ 0.0010083500000000, -0.0025650100000000, -0.0007422700000000 ] - [ -0.0007054700000000, -0.0019650900000000, -0.0011279300000000 ] - [ 0.0007054700000000, -0.0019650900000000, 0.0011279300000000 ] - [ 0.0005555500000000, 0.0090840100000000, 0.0002320600000000 ] - [ -0.0058597100000000, 0.0073130900000000, -0.0069684000000000 ] - [ -0.0043614300000000, -0.0023040400000000, -0.0007699100000000 ] - [ 0.0024508000000000, -0.0036994300000000, 0.0013397800000000 ] - [ -0.0005156800000000, -0.0001227800000000, -0.0024346200000000 ] - [ -0.0003336400000000, 0.0024951800000000, 0.0048564200000000 ] - [ -0.0011903400000000, -0.0019219700000000, 0.0002410200000000 ] - [ -0.0005555500000000, 0.0090840100000000, -0.0002320600000000 ] - [ -0.0024508000000000, -0.0036994300000000, -0.0013397800000000 ] - [ -0.0009562600000000, -0.0017974500000000, -0.0000595900000000 ] - [ -0.0010083500000000, -0.0025650100000000, 0.0007422700000000 ] - [ 0.0003336400000000, 0.0024951800000000, -0.0048564200000000 ] - [ 0.0009562600000000, -0.0017974500000000, 0.0000595900000000 ] - [ 0.0043614300000000, -0.0023040400000000, 0.0007699100000000 ] - [ -0.0000021100000000, -0.0044434100000000, -0.0017347200000000 ] - [ 0.0005156800000000, -0.0001227800000000, 0.0024346200000000 ] - [ 0.0000021100000000, -0.0044434100000000, 0.0017347200000000 ] - [ 0.0011903400000000, -0.0019219700000000, -0.0002410200000000 ] - [ -0.0073579700000000, 0.0074253700000000, -0.0010227300000000 ] - [ 0.0058597100000000, 0.0073130900000000, 0.0069684000000000 ]- atom: 22 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0129504800000000, 0.0000000000000000 ] - [ 0.0009494300000000, -0.0074107500000000, -0.0034965100000000 ] - [ 0.0000000000000000, -0.0028268000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020204800000000, 0.0000000000000000 ] - [ -0.0009494300000000, -0.0074107500000000, 0.0034965100000000 ] - [ 0.0000000000000000, 0.0086204600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008572600000000, 0.0000000000000000 ] - [ -0.0003011100000000, -0.0004982300000000, -0.0002718600000000 ] - [ 0.0000000000000000, -0.0001725500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028079500000000, 0.0000000000000000 ] - [ 0.0003011100000000, -0.0004982300000000, 0.0002718600000000 ] - [ 0.0000000000000000, -0.0019856800000000, 0.0000000000000000 ] - [ 0.0000777600000000, -0.0057964600000000, 0.0010584800000000 ] - [ 0.0299086600000000, 0.0004737100000000, 0.0116801700000000 ] - [ -0.0000777600000000, -0.0057964600000000, -0.0010584800000000 ] - [ -0.0299086600000000, 0.0004737100000000, -0.0116801700000000 ] - [ 0.0271838700000000, 0.0044591900000000, 0.0195558200000000 ] - [ 0.0019642400000000, -0.0070038100000000, -0.0004620900000000 ] - [ -0.0271838700000000, 0.0044591900000000, -0.0195558200000000 ] - [ -0.0019642400000000, -0.0070038100000000, 0.0004620900000000 ] - [ -0.0054827400000000, 0.0011511900000000, 0.0030401900000000 ] - [ 0.0000000000000000, 0.5620316400000001, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0067017900000000, 0.0000000000000000 ] - [ 0.0054827400000000, 0.0011511900000000, -0.0030401900000000 ] - [ 0.0012679900000000, -0.0062324500000000, -0.0006923100000000 ] - [ -0.0012679900000000, -0.0062324500000000, 0.0006923100000000 ] - [ -0.0017827900000000, -0.0070615100000000, -0.0014278200000000 ] - [ 0.0000000000000000, -0.0046765400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0155532200000000, 0.0000000000000000 ] - [ 0.0017827900000000, -0.0070615100000000, 0.0014278200000000 ] - [ 0.0018155300000000, 0.0045672900000000, 0.0045008300000000 ] - [ -0.0018155300000000, 0.0045672900000000, -0.0045008300000000 ] - [ 0.0007320300000000, 0.0032898200000000, -0.0005806700000000 ] - [ -0.0025018400000000, -0.0016409500000000, 0.0025212100000000 ] - [ -0.0206335600000000, -0.1264742500000000, -0.0964104000000000 ] - [ 0.0206335600000000, -0.1264742500000000, 0.0964104000000000 ] - [ -0.0006014000000000, 0.0051328400000000, 0.0020435400000000 ] - [ -0.0003749500000000, 0.0032286900000000, -0.0014851900000000 ] - [ 0.0001782800000000, 0.0058434300000000, -0.0004980200000000 ] - [ -0.0008455700000000, 0.0008995100000000, 0.0008362400000000 ] - [ 0.0023775600000000, 0.0035906500000000, 0.0010250300000000 ] - [ -0.0003117800000000, 0.0024173400000000, -0.0017190000000000 ] - [ 0.0042263000000000, 0.0004598900000000, -0.0003105500000000 ] - [ 0.0006014000000000, 0.0051328400000000, -0.0020435400000000 ] - [ 0.0008455700000000, 0.0008995100000000, -0.0008362400000000 ] - [ -0.1023677000000000, -0.1347096700000000, 0.0456556200000000 ] - [ 0.0025018400000000, -0.0016409500000000, -0.0025212100000000 ] - [ 0.0003117800000000, 0.0024173400000000, 0.0017190000000000 ] - [ 0.1023677000000000, -0.1347096700000000, -0.0456556200000000 ] - [ -0.0001782800000000, 0.0058434300000000, 0.0004980200000000 ] - [ 0.0000676300000000, -0.0094878000000000, -0.0002939900000000 ] - [ -0.0023775600000000, 0.0035906500000000, -0.0010250300000000 ] - [ -0.0000676300000000, -0.0094878000000000, 0.0002939900000000 ] - [ -0.0042263000000000, 0.0004598900000000, 0.0003105500000000 ] - [ -0.0007320300000000, 0.0032898200000000, 0.0005806700000000 ] - [ 0.0003749500000000, 0.0032286900000000, 0.0014851900000000 ] - [ -0.0075949000000000, -0.0075114600000000, -0.0009627300000000 ] - [ -0.0004111300000000, 0.0024030300000000, 0.0003293900000000 ] - [ 0.0003195000000000, 0.0017062100000000, 0.0004907000000000 ] - [ -0.0003195000000000, 0.0017062100000000, -0.0004907000000000 ] - [ -0.0007047600000000, -0.0088276100000000, 0.0003427300000000 ] - [ 0.0055067000000000, -0.0070656700000000, 0.0063505700000000 ] - [ 0.0042256100000000, 0.0022046000000000, 0.0002627000000000 ] - [ -0.0022844200000000, 0.0037746100000000, -0.0008588200000000 ] - [ -0.0000004200000000, -0.0003833100000000, 0.0027182000000000 ] - [ 0.0009198000000000, -0.0023506700000000, -0.0052246900000000 ] - [ 0.0006650200000000, 0.0023933900000000, 0.0000640400000000 ] - [ 0.0007047600000000, -0.0088276100000000, -0.0003427300000000 ] - [ 0.0022844200000000, 0.0037746100000000, 0.0008588200000000 ] - [ 0.0012064300000000, 0.0018857500000000, 0.0000121800000000 ] - [ 0.0004111300000000, 0.0024030300000000, -0.0003293900000000 ] - [ -0.0009198000000000, -0.0023506700000000, 0.0052246900000000 ] - [ -0.0012064300000000, 0.0018857500000000, -0.0000121800000000 ] - [ -0.0042256100000000, 0.0022046000000000, -0.0002627000000000 ] - [ 0.0001596400000000, 0.0041626000000000, 0.0011516300000000 ] - [ 0.0000004200000000, -0.0003833100000000, -0.0027182000000000 ] - [ -0.0001596400000000, 0.0041626000000000, -0.0011516300000000 ] - [ -0.0006650200000000, 0.0023933900000000, -0.0000640400000000 ] - [ 0.0075949000000000, -0.0075114600000000, 0.0009627300000000 ] - [ -0.0055067000000000, -0.0070656700000000, -0.0063505700000000 ]- atom: 22 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ -0.0015303800000000, -0.0004041400000000, -0.0051681800000000 ] - [ 0.0015268600000000, 0.0037238500000000, 0.0012655500000000 ] - [ -0.0033765700000000, 0.0003684900000000, 0.0029582500000000 ] - [ 0.0001514900000000, 0.0006896500000000, -0.0002336200000000 ] - [ 0.0015229300000000, -0.0036769900000000, 0.0012730300000000 ] - [ -0.0106599700000000, -0.0006583700000000, 0.0246467700000000 ] - [ -0.0010069200000000, -0.0003942000000000, 0.0001350100000000 ] - [ 0.0011682800000000, 0.0003752600000000, 0.0006239400000000 ] - [ -0.0005283800000000, 0.0003880200000000, -0.0008498800000000 ] - [ -0.0001971100000000, 0.0006913900000000, 0.0011101500000000 ] - [ 0.0011656700000000, -0.0003697800000000, 0.0006183700000000 ] - [ 0.0002242500000000, -0.0006898800000000, 0.0000274500000000 ] - [ 0.0000373800000000, 0.0013024400000000, -0.0004044300000000 ] - [ -0.0255212300000000, 0.0025267600000000, -0.0105558200000000 ] - [ 0.0003582400000000, -0.0015456500000000, -0.0000944700000000 ] - [ -0.0252188100000000, -0.0022271400000000, -0.0102130500000000 ] - [ 0.0255533600000000, -0.0011469900000000, 0.0217792300000000 ] - [ -0.0001714600000000, -0.0015421300000000, -0.0003402800000000 ] - [ 0.0257171300000000, 0.0007869200000000, 0.0220540100000000 ] - [ 0.0001284500000000, 0.0017773300000000, -0.0000349800000000 ] - [ -0.0005989800000000, 0.0014366000000000, 0.0066900700000000 ] - [ 0.2630280500000000, -0.0002925900000000, -0.4786549300000000 ] - [ -0.0010095500000000, 0.0003066300000000, -0.0001051900000000 ] - [ -0.0014556100000000, -0.0018603100000000, 0.0066923500000000 ] - [ 0.0003470100000000, 0.0035843400000000, -0.0002777300000000 ] - [ 0.0011515400000000, -0.0031721200000000, -0.0003112000000000 ] - [ 0.0028250000000000, 0.0047752000000000, -0.0007274200000000 ] - [ 0.0002660700000000, -0.0003096000000000, 0.0000015000000000 ] - [ 0.0064378000000000, 0.0003196500000000, -0.0109389700000000 ] - [ 0.0020351200000000, -0.0051934700000000, -0.0006847000000000 ] - [ -0.0047487800000000, 0.0018102500000000, 0.0033278500000000 ] - [ -0.0040053500000000, -0.0014169500000000, 0.0032182500000000 ] - [ -0.0000030500000000, 0.0003090800000000, -0.0002781700000000 ] - [ 0.0023384200000000, -0.0000417900000000, -0.0051890800000000 ] - [ -0.0019707000000000, 0.0719800000000000, 0.1276842300000000 ] - [ 0.0003829900000000, -0.0763105500000000, 0.1324049700000000 ] - [ -0.0001640600000000, -0.0016807200000000, -0.0005557800000000 ] - [ 0.0003241500000000, -0.0001077600000000, -0.0001179400000000 ] - [ -0.0000605400000000, 0.0051310600000000, -0.0004188300000000 ] - [ 0.0001522400000000, 0.0008214200000000, -0.0005048700000000 ] - [ -0.0003634600000000, 0.0016903700000000, 0.0010393200000000 ] - [ 0.0003085900000000, -0.0009643200000000, 0.0009211800000000 ] - [ 0.0010657600000000, 0.0001746000000000, -0.0029430900000000 ] - [ -0.0000142300000000, 0.0019743900000000, -0.0011451100000000 ] - [ -0.0000656100000000, -0.0007370700000000, -0.0010082000000000 ] - [ -0.1230875000000000, -0.0814256000000000, 0.0887083400000000 ] - [ 0.0017192600000000, -0.0001138500000000, -0.0048289900000000 ] - [ -0.0003064200000000, 0.0011287900000000, 0.0013270400000000 ] - [ -0.1279844200000000, 0.0855962700000000, 0.0892941300000000 ] - [ 0.0001433200000000, -0.0051900700000000, 0.0000922400000000 ] - [ -0.0030755700000000, -0.0064197000000000, -0.0021658300000000 ] - [ 0.0001810900000000, -0.0021693900000000, 0.0007408700000000 ] - [ -0.0031763700000000, 0.0061449100000000, -0.0015740100000000 ] - [ 0.0016510800000000, 0.0002932700000000, -0.0032229100000000 ] - [ 0.0002394100000000, -0.0003984300000000, -0.0003283300000000 ] - [ 0.0007052900000000, 0.0003733500000000, 0.0005149800000000 ] - [ -0.0088633600000000, -0.0036214500000000, 0.0010486400000000 ] - [ 0.0001582600000000, 0.0011225500000000, 0.0009773800000000 ] - [ -0.0000862600000000, -0.0000147700000000, -0.0003459800000000 ] - [ 0.0002981000000000, -0.0002454300000000, 0.0002895500000000 ] - [ -0.0001591900000000, -0.0051733500000000, 0.0018877900000000 ] - [ 0.0037735300000000, -0.0030934600000000, 0.0076928000000000 ] - [ 0.0008527400000000, -0.0000463700000000, 0.0002276300000000 ] - [ -0.0010498000000000, 0.0049701300000000, -0.0004227800000000 ] - [ 0.0010446700000000, -0.0007162300000000, -0.0027224800000000 ] - [ 0.0044897900000000, -0.0002806000000000, -0.0059111300000000 ] - [ -0.0013969700000000, -0.0012430900000000, 0.0005421100000000 ] - [ -0.0000054200000000, 0.0054260600000000, 0.0013379300000000 ] - [ -0.0012410300000000, -0.0049015400000000, -0.0009324300000000 ] - [ -0.0001856400000000, -0.0001674400000000, -0.0001129700000000 ] - [ -0.0004511300000000, -0.0012842100000000, 0.0013839200000000 ] - [ 0.0039715300000000, 0.0004814900000000, -0.0054921800000000 ] - [ -0.0004330500000000, 0.0002563400000000, -0.0000650300000000 ] - [ 0.0010332900000000, -0.0000284800000000, 0.0007117600000000 ] - [ -0.0001670600000000, -0.0024431800000000, -0.0012312800000000 ] - [ 0.0015517300000000, 0.0002343600000000, -0.0030206100000000 ] - [ -0.0003209300000000, 0.0021543300000000, -0.0006451100000000 ] - [ -0.0008622900000000, 0.0017244500000000, 0.0002392800000000 ] - [ -0.0086294100000000, 0.0035284000000000, 0.0009940400000000 ] - [ 0.0041227200000000, 0.0033407800000000, 0.0082960700000000 ]- atom: 33 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ 0.0013883500000000, -0.0013540900000000, 0.0005591200000000 ] - [ 0.0019459700000000, 0.0023697100000000, 0.0019424800000000 ] - [ 0.0013530600000000, -0.0016248100000000, 0.0007422100000000 ] - [ 0.0033149400000000, 0.0012264600000000, 0.0022302500000000 ] - [ 0.0028956700000000, 0.0001427300000000, 0.0009145200000000 ] - [ 0.0009362000000000, -0.0009594100000000, 0.0003893900000000 ] - [ -0.0018850900000000, -0.0009998700000000, -0.0014720400000000 ] - [ -0.0011294500000000, 0.0001319700000000, -0.0005420700000000 ] - [ -0.0024794000000000, 0.0000141100000000, -0.0005531900000000 ] - [ -0.0008183600000000, 0.0003519800000000, -0.0004437200000000 ] - [ -0.0009593600000000, 0.0000533300000000, -0.0004245100000000 ] - [ -0.0022911200000000, 0.0000246400000000, -0.0004793300000000 ] - [ -0.0008224200000000, 0.0022584400000000, 0.0024791200000000 ] - [ 0.0007699700000000, -0.0033091300000000, -0.0002840100000000 ] - [ -0.0167106300000000, 0.0050101900000000, -0.0064253900000000 ] - [ -0.0005161800000000, 0.0009669800000000, -0.0003544900000000 ] - [ -0.0009560200000000, -0.0019317800000000, -0.0001147200000000 ] - [ -0.0109388600000000, -0.0013425300000000, -0.0083544600000000 ] - [ 0.0009071400000000, -0.0012726700000000, 0.0003961200000000 ] - [ 0.0077619900000000, 0.0045948600000000, 0.0033283600000000 ] - [ 0.0007126400000000, 0.0015841500000000, -0.0006805600000000 ] - [ 0.0023124900000000, -0.0011560100000000, 0.0012044300000000 ] - [ 0.2048066900000000, 0.1097290800000000, -0.0469472200000000 ] - [ 0.0056350600000000, -0.0074672400000000, -0.0007211100000000 ] - [ -0.0005162400000000, -0.0039019500000000, 0.0036169300000000 ] - [ -0.0016600800000000, 0.0038036700000000, -0.0021964200000000 ] - [ -0.0003307400000000, 0.0066554200000000, 0.0055408000000000 ] - [ -0.0050829400000000, 0.0071390700000000, -0.0119768100000000 ] - [ -0.0024248000000000, -0.0007680500000000, -0.0014668200000000 ] - [ -0.0025287900000000, -0.0039320100000000, 0.0000370400000000 ] - [ -0.0021364900000000, -0.0022934700000000, 0.0000683500000000 ] - [ 0.0006862400000000, -0.0007768300000000, 0.0005470100000000 ] - [ -0.2798812900000000, -0.1533971900000000, 0.0606271400000000 ] - [ -0.0002296600000000, 0.0018610600000000, 0.0016725200000000 ] - [ -0.0013338800000000, -0.0000378300000000, -0.0013060700000000 ] - [ -0.0007143100000000, 0.0007508700000000, -0.0006950400000000 ] - [ -0.0025237400000000, -0.0023429700000000, 0.0015240800000000 ] - [ -0.0081045100000000, 0.0091385800000000, -0.0100886700000000 ] - [ 0.0017246500000000, -0.0019762100000000, 0.0003427700000000 ] - [ -0.0000506500000000, 0.0134248700000000, 0.0001899000000000 ] - [ 0.0005160300000000, -0.0017819400000000, -0.0002519500000000 ] - [ 0.0038639100000000, 0.0004133600000000, -0.0074153000000000 ] - [ -0.0002831000000000, -0.0009763500000000, 0.0003637500000000 ] - [ 0.0013365500000000, -0.0011436200000000, 0.0020620400000000 ] - [ 0.0008229200000000, -0.0032588900000000, 0.0001139300000000 ] - [ -0.0010001300000000, -0.0001347800000000, -0.0003300700000000 ] - [ 0.0001909000000000, -0.0005462700000000, 0.0010225200000000 ] - [ 0.0017215000000000, -0.0003778900000000, -0.0002297300000000 ] - [ -0.0020137400000000, 0.0007324000000000, -0.0004947500000000 ] - [ 0.0009718300000000, 0.0025261100000000, 0.0001245800000000 ] - [ 0.0000729900000000, -0.0004916600000000, -0.0006256800000000 ] - [ 0.0005441100000000, 0.0020008600000000, -0.0036707700000000 ] - [ -0.0010050700000000, 0.0032222000000000, -0.0012975000000000 ] - [ -0.0020633600000000, 0.0021896500000000, -0.0000689700000000 ] - [ 0.0501453800000000, 0.0047188000000000, -0.0190554400000000 ] - [ 0.0160161100000000, 0.0260452700000000, 0.0096711200000000 ] - [ 0.0015165100000000, 0.0007197100000000, 0.0003694500000000 ] - [ 0.0010209800000000, 0.0012486700000000, 0.0002910500000000 ] - [ 0.0053392600000000, 0.0020231000000000, 0.0075955800000000 ] - [ 0.0129775700000000, -0.0098105400000000, 0.0168705900000000 ] - [ 0.0001963900000000, 0.0010404100000000, 0.0007493900000000 ] - [ 0.0011871100000000, 0.0000012600000000, 0.0008129600000000 ] - [ -0.0012693200000000, -0.0001163000000000, -0.0009534800000000 ] - [ 0.0004816800000000, 0.0022286600000000, 0.0001117200000000 ] - [ -0.0001753400000000, -0.0001738000000000, 0.0003095100000000 ] - [ 0.0004313000000000, 0.0007660200000000, -0.0005952200000000 ] - [ 0.0011732600000000, -0.0011855600000000, -0.0009718700000000 ] - [ 0.0000432100000000, 0.0014360900000000, -0.0006247300000000 ] - [ -0.0020322100000000, -0.0019151000000000, -0.0010711900000000 ] - [ 0.0008484900000000, -0.0014559800000000, 0.0016252100000000 ] - [ 0.0000153700000000, -0.0022601600000000, -0.0026921000000000 ] - [ -0.0008535000000000, 0.0005027800000000, 0.0000769800000000 ] - [ 0.0066720300000000, -0.0045668500000000, 0.0022978600000000 ] - [ 0.0009610200000000, 0.0023880900000000, 0.0004606600000000 ] - [ 0.0032617200000000, -0.0086785300000000, -0.0004858400000000 ] - [ 0.0013456600000000, 0.0004496200000000, 0.0000103100000000 ] - [ 0.0021984200000000, 0.0012700100000000, 0.0005951300000000 ] - [ 0.0020602800000000, 0.0012933500000000, 0.0006862200000000 ] - [ 0.0011572200000000, 0.0000399500000000, 0.0002675800000000 ] - [ 0.0014800700000000, 0.0012297500000000, 0.0015205600000000 ]- atom: 33 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ -0.0013838400000000, 0.0005836700000000, -0.0005640000000000 ] - [ -0.0019350600000000, -0.0023844000000000, -0.0019538400000000 ] - [ -0.0013521700000000, 0.0024275200000000, -0.0007364900000000 ] - [ -0.0033129000000000, 0.0001368900000000, -0.0022339000000000 ] - [ -0.0029193900000000, -0.0001582600000000, -0.0009118400000000 ] - [ -0.0009374200000000, -0.0004209000000000, -0.0003914400000000 ] - [ 0.0018932500000000, 0.0002247700000000, 0.0014802200000000 ] - [ 0.0011324900000000, -0.0001342000000000, 0.0005432700000000 ] - [ 0.0024911600000000, 0.0007762700000000, 0.0005533900000000 ] - [ 0.0008207100000000, 0.0010310900000000, 0.0004450600000000 ] - [ 0.0009609000000000, -0.0000546100000000, 0.0004248800000000 ] - [ 0.0022996000000000, -0.0014127400000000, 0.0004783700000000 ] - [ -0.0004007000000000, -0.0028506200000000, -0.0032183900000000 ] - [ -0.0010917200000000, 0.0035800200000000, -0.0000294800000000 ] - [ 0.0169967700000000, -0.0052499300000000, 0.0067080600000000 ] - [ 0.0008406800000000, -0.0007123500000000, 0.0006702900000000 ] - [ 0.0006540000000000, 0.0016903700000000, -0.0001929500000000 ] - [ 0.0106834400000000, 0.0015973900000000, 0.0080718800000000 ] - [ -0.0006053500000000, 0.0010375800000000, -0.0000885500000000 ] - [ -0.0075759700000000, -0.0043416500000000, -0.0030894700000000 ] - [ 0.0000990200000000, -0.0020026000000000, 0.0006474000000000 ] - [ -0.0023224200000000, 0.0005419700000000, -0.0012053500000000 ] - [ -0.1960928000000000, -0.1006536500000000, 0.0431002800000000 ] - [ -0.0064879000000000, 0.0070872500000000, 0.0007601900000000 ] - [ -0.0002792400000000, 0.0043194800000000, -0.0036400600000000 ] - [ 0.0024789900000000, -0.0033760000000000, 0.0021800500000000 ] - [ 0.0011023600000000, -0.0070965300000000, -0.0056399700000000 ] - [ 0.0050955600000000, -0.0078200200000000, 0.0120269600000000 ] - [ 0.0024320100000000, 0.0013942200000000, 0.0014713200000000 ] - [ 0.0017455400000000, 0.0034994600000000, 0.0000162300000000 ] - [ 0.0013497100000000, 0.0027273200000000, -0.0000290400000000 ] - [ 0.0000963000000000, 0.0012207900000000, -0.0005866600000000 ] - [ 0.2713028400000000, 0.1449649400000000, -0.0558838500000000 ] - [ 0.0008534700000000, -0.0020341000000000, -0.0020832100000000 ] - [ 0.0009560900000000, -0.0002257600000000, 0.0006744600000000 ] - [ 0.0010987400000000, -0.0010149200000000, 0.0013300500000000 ] - [ 0.0024157900000000, 0.0026532400000000, -0.0009114900000000 ] - [ 0.0075889100000000, -0.0090519500000000, 0.0096161700000000 ] - [ -0.0019337500000000, 0.0018877100000000, -0.0008492300000000 ] - [ 0.0002522000000000, -0.0134582300000000, 0.0003251400000000 ] - [ -0.0010692200000000, 0.0012899100000000, 0.0005289800000000 ] - [ -0.0032669600000000, -0.0002513700000000, 0.0070786600000000 ] - [ -0.0002677900000000, 0.0014670000000000, -0.0000665300000000 ] - [ -0.0012023000000000, 0.0014320600000000, -0.0026482000000000 ] - [ -0.0010277900000000, 0.0033326800000000, -0.0006216000000000 ] - [ 0.0012457200000000, 0.0002306300000000, 0.0002766700000000 ] - [ -0.0008082800000000, 0.0003844300000000, -0.0006237000000000 ] - [ -0.0023374500000000, 0.0005355200000000, 0.0006192400000000 ] - [ 0.0017786700000000, -0.0006455300000000, 0.0005464200000000 ] - [ -0.0007679700000000, -0.0026198400000000, 0.0003824400000000 ] - [ 0.0000756800000000, 0.0002048800000000, 0.0000409900000000 ] - [ -0.0000172700000000, -0.0025133000000000, 0.0034293700000000 ] - [ 0.0008650800000000, -0.0035289000000000, 0.0018910400000000 ] - [ 0.0026335300000000, -0.0017041600000000, -0.0002252400000000 ] - [ -0.0489566900000000, -0.0047739200000000, 0.0185187000000000 ] - [ -0.0156668800000000, -0.0255316800000000, -0.0090030000000000 ] - [ -0.0017667000000000, -0.0008128000000000, -0.0003213800000000 ] - [ -0.0004176100000000, -0.0014096000000000, -0.0007028700000000 ] - [ -0.0057238600000000, -0.0022783200000000, -0.0082521600000000 ] - [ -0.0127276900000000, 0.0096282400000000, -0.0163719200000000 ] - [ -0.0003494100000000, -0.0007621400000000, -0.0001684900000000 ] - [ -0.0015751900000000, 0.0002574900000000, -0.0014516200000000 ] - [ 0.0010848700000000, 0.0000152400000000, 0.0004550500000000 ] - [ -0.0002940100000000, -0.0021426500000000, 0.0003877800000000 ] - [ -0.0003574100000000, -0.0003175000000000, -0.0000116500000000 ] - [ 0.0001782100000000, -0.0006068200000000, 0.0001932900000000 ] - [ -0.0017127600000000, 0.0016781200000000, 0.0012877200000000 ] - [ 0.0001109200000000, -0.0011670400000000, 0.0000464300000000 ] - [ 0.0018503500000000, 0.0020051400000000, 0.0005768800000000 ] - [ -0.0005793600000000, 0.0015734000000000, -0.0016813000000000 ] - [ -0.0006135800000000, 0.0021079100000000, 0.0031237000000000 ] - [ 0.0002461000000000, -0.0003475600000000, 0.0003216400000000 ] - [ -0.0069574900000000, 0.0046956400000000, -0.0022574700000000 ] - [ -0.0007660500000000, -0.0024783600000000, 0.0000432000000000 ] - [ -0.0031444700000000, 0.0085097700000000, -0.0001068600000000 ] - [ -0.0008102300000000, -0.0009396700000000, -0.0003095900000000 ] - [ -0.0023553300000000, -0.0015335600000000, -0.0000125300000000 ] - [ -0.0015277900000000, -0.0008046000000000, -0.0009902100000000 ] - [ -0.0009121000000000, -0.0001316300000000, -0.0003171100000000 ] - [ -0.0010994200000000, -0.0009756500000000, -0.0008892300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000353400000000, -0.0020022200000000, 0.0001434300000000 ] - [ 0.0019532500000000, -0.0009475300000000, -0.0007942900000000 ] - [ 0.0002347800000000, -0.0023309200000000, 0.0000562600000000 ] - [ 0.0003038500000000, 0.0044322200000000, 0.0020219300000000 ] - [ 0.0003141600000000, 0.0037003400000000, -0.0007197400000000 ] - [ 0.0004171700000000, -0.0019537400000000, 0.0000030600000000 ] - [ -0.0006656100000000, -0.0006576500000000, -0.0004954900000000 ] - [ -0.0002807400000000, -0.0003038800000000, -0.0001295800000000 ] - [ -0.0008286200000000, 0.0002276800000000, -0.0002008400000000 ] - [ -0.0002593100000000, 0.0001396800000000, -0.0001330500000000 ] - [ -0.0001114600000000, -0.0002488900000000, -0.0000659200000000 ] - [ -0.0006169800000000, 0.0002422800000000, -0.0001325800000000 ] - [ -0.0070015100000000, 0.0082987600000000, -0.0029048600000000 ] - [ -0.0004117600000000, -0.0030451100000000, -0.0011095800000000 ] - [ -0.0015184400000000, 0.0030053100000000, 0.0001559100000000 ] - [ 0.0007705000000000, -0.0011579700000000, 0.0007388000000000 ] - [ -0.0007476600000000, -0.0029060100000000, 0.0000646500000000 ] - [ -0.0099223100000000, 0.0018587900000000, -0.0077996800000000 ] - [ 0.0008705300000000, -0.0036795100000000, 0.0000555000000000 ] - [ 0.0102528000000000, 0.0028775800000000, 0.0068575300000000 ] - [ 0.0021334000000000, -0.0010132100000000, -0.0004591000000000 ] - [ 0.0001382700000000, -0.0036410100000000, 0.0004522700000000 ] - [ 0.1130902100000000, 0.1378061500000000, -0.0419576900000000 ] - [ -0.0029416800000000, -0.0039306300000000, 0.0003259600000000 ] - [ -0.0030997400000000, 0.0007222700000000, 0.0017857300000000 ] - [ 0.0021751300000000, 0.0028657300000000, -0.0011346000000000 ] - [ 0.0019993000000000, -0.0014632400000000, 0.0017603600000000 ] - [ -0.0015661500000000, 0.0071579900000000, -0.0046513500000000 ] - [ -0.0006844000000000, -0.0015331900000000, -0.0005510400000000 ] - [ -0.0011510900000000, -0.0008282600000000, -0.0011881200000000 ] - [ -0.0015001000000000, -0.0029066800000000, -0.0002251300000000 ] - [ 0.0011550300000000, -0.0027807200000000, 0.0004886400000000 ] - [ -0.1525670300000000, -0.1697310600000000, 0.0509184000000000 ] - [ 0.0011346700000000, 0.0013434000000000, 0.0010059100000000 ] - [ -0.0001907600000000, 0.0012121600000000, -0.0000033500000000 ] - [ -0.0001731000000000, 0.0013996000000000, -0.0005549800000000 ] - [ -0.0005551900000000, -0.0042271800000000, 0.0006017300000000 ] - [ 0.0115842900000000, 0.0153611700000000, -0.0226080000000000 ] - [ 0.0001441100000000, -0.0007455600000000, 0.0000152600000000 ] - [ 0.0004940000000000, 0.0034471900000000, -0.0000583000000000 ] - [ -0.0018218400000000, -0.0014872000000000, -0.0008951900000000 ] - [ 0.0026040300000000, -0.0005758300000000, -0.0034527700000000 ] - [ -0.0020508500000000, 0.0009153800000000, 0.0000550200000000 ] - [ -0.0000383800000000, -0.0027783600000000, 0.0007008600000000 ] - [ -0.0001909300000000, -0.0005910900000000, -0.0000867500000000 ] - [ -0.0000552500000000, 0.0019859100000000, -0.0008182200000000 ] - [ -0.0005830400000000, 0.0003860000000000, 0.0000910200000000 ] - [ -0.0003501500000000, -0.0008446900000000, 0.0000114300000000 ] - [ -0.0008111000000000, 0.0015039400000000, 0.0000673900000000 ] - [ 0.0010183300000000, 0.0008642500000000, 0.0002106000000000 ] - [ -0.0003180700000000, 0.0010975000000000, 0.0000164700000000 ] - [ 0.0033445600000000, -0.0000806800000000, -0.0019830000000000 ] - [ 0.0004369800000000, 0.0027258800000000, -0.0008632600000000 ] - [ 0.0023410000000000, 0.0035649400000000, 0.0009713000000000 ] - [ -0.0047948100000000, -0.0107219400000000, 0.0012624400000000 ] - [ 0.0312666600000000, 0.0191866900000000, 0.0139048600000000 ] - [ 0.0006434200000000, 0.0008097300000000, 0.0001306100000000 ] - [ 0.0003651700000000, -0.0001119700000000, 0.0009779600000000 ] - [ 0.0007952000000000, -0.0010203500000000, 0.0015575000000000 ] - [ 0.0071406600000000, -0.0061890900000000, 0.0090045200000000 ] - [ -0.0000488500000000, 0.0018204200000000, 0.0008780800000000 ] - [ -0.0000343000000000, 0.0006836900000000, -0.0003104800000000 ] - [ -0.0014886000000000, 0.0015857500000000, -0.0006576700000000 ] - [ 0.0010648500000000, 0.0015334600000000, 0.0004288400000000 ] - [ -0.0004606700000000, 0.0006399000000000, 0.0001985600000000 ] - [ 0.0004088100000000, 0.0011281000000000, -0.0005858000000000 ] - [ -0.0008542600000000, 0.0006896800000000, -0.0004602300000000 ] - [ 0.0000841500000000, 0.0022129600000000, -0.0009092500000000 ] - [ -0.0014082000000000, 0.0013759600000000, -0.0007890000000000 ] - [ -0.0013934200000000, -0.0024276100000000, 0.0002026300000000 ] - [ -0.0021199800000000, -0.0000422200000000, -0.0006058900000000 ] - [ -0.0005201800000000, 0.0012258500000000, 0.0004628600000000 ] - [ 0.0045067000000000, -0.0038396100000000, 0.0010529200000000 ] - [ 0.0011570100000000, 0.0021079800000000, 0.0005557600000000 ] - [ -0.0035689600000000, -0.0030670100000000, -0.0020434600000000 ] - [ 0.0007536300000000, 0.0007216600000000, -0.0001926400000000 ] - [ 0.0008742400000000, -0.0015706300000000, 0.0003193900000000 ] - [ 0.0007765100000000, 0.0007249400000000, 0.0008377900000000 ] - [ 0.0000349400000000, 0.0006888600000000, 0.0000621300000000 ] - [ 0.0008878600000000, 0.0011047300000000, 0.0011186200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000362400000000, 0.0012211200000000, -0.0001433900000000 ] - [ -0.0019671200000000, 0.0009344900000000, 0.0007938300000000 ] - [ -0.0002352600000000, 0.0031163400000000, -0.0000570200000000 ] - [ -0.0003110200000000, -0.0030684600000000, -0.0020333200000000 ] - [ -0.0002665100000000, -0.0040121500000000, 0.0008703600000000 ] - [ -0.0004197700000000, 0.0005789200000000, -0.0000020900000000 ] - [ 0.0006695100000000, -0.0001260000000000, 0.0004981100000000 ] - [ 0.0002798900000000, 0.0003041200000000, 0.0001283400000000 ] - [ 0.0008326500000000, 0.0005564400000000, 0.0002013600000000 ] - [ 0.0002602700000000, 0.0012403500000000, 0.0001335800000000 ] - [ 0.0001118700000000, 0.0002497000000000, 0.0000663800000000 ] - [ 0.0006205300000000, -0.0016218800000000, 0.0001309500000000 ] - [ 0.0067353100000000, -0.0086110100000000, 0.0026548900000000 ] - [ 0.0001074300000000, 0.0033010000000000, 0.0008065200000000 ] - [ 0.0019241300000000, -0.0032812800000000, 0.0001938300000000 ] - [ -0.0004678700000000, 0.0014014700000000, -0.0004330300000000 ] - [ 0.0004357800000000, 0.0026575000000000, -0.0003754800000000 ] - [ 0.0096070400000000, -0.0015828400000000, 0.0074749800000000 ] - [ -0.0005585900000000, 0.0034362900000000, 0.0002549900000000 ] - [ -0.0099334100000000, -0.0026204600000000, -0.0065474400000000 ] - [ -0.0013548700000000, 0.0005749000000000, 0.0004244400000000 ] - [ -0.0001352500000000, 0.0030354300000000, -0.0004551200000000 ] - [ -0.1073138000000000, -0.1345249600000000, 0.0398639700000000 ] - [ 0.0021951400000000, 0.0034989200000000, -0.0002925200000000 ] - [ 0.0023260400000000, -0.0003202200000000, -0.0017498000000000 ] - [ -0.0013738500000000, -0.0024552500000000, 0.0010981800000000 ] - [ -0.0012059500000000, 0.0010589100000000, -0.0017895800000000 ] - [ 0.0015679400000000, -0.0077789300000000, 0.0046862000000000 ] - [ 0.0006873300000000, 0.0021495400000000, 0.0005536200000000 ] - [ 0.0003681700000000, 0.0004200600000000, 0.0012206300000000 ] - [ 0.0007065800000000, 0.0033321300000000, 0.0002611200000000 ] - [ -0.0003606000000000, 0.0032108300000000, -0.0005251000000000 ] - [ 0.1460770200000000, 0.1670073100000000, -0.0489308000000000 ] - [ -0.0005322900000000, -0.0015055100000000, -0.0014087800000000 ] - [ -0.0001934700000000, -0.0014771700000000, -0.0006336800000000 ] - [ 0.0005578900000000, -0.0016647900000000, 0.0011937900000000 ] - [ 0.0004144500000000, 0.0045279300000000, -0.0000077100000000 ] - [ -0.0117427300000000, -0.0149240800000000, 0.0216002800000000 ] - [ -0.0003475900000000, 0.0006658900000000, -0.0005187000000000 ] - [ -0.0002932800000000, -0.0033253400000000, 0.0005686300000000 ] - [ 0.0012805100000000, 0.0010120300000000, 0.0012013800000000 ] - [ -0.0019886400000000, 0.0007361600000000, 0.0030551200000000 ] - [ 0.0015241000000000, -0.0004223700000000, 0.0002417900000000 ] - [ 0.0001870700000000, 0.0030536100000000, -0.0012913200000000 ] - [ -0.0000055500000000, 0.0007038100000000, -0.0004171500000000 ] - [ 0.0003044900000000, -0.0019066400000000, 0.0007749800000000 ] - [ -0.0000271100000000, -0.0005432500000000, 0.0003055300000000 ] - [ -0.0002684900000000, 0.0010077000000000, 0.0003987300000000 ] - [ 0.0005663700000000, -0.0014176700000000, -0.0000179000000000 ] - [ -0.0008239600000000, -0.0009495400000000, 0.0002895600000000 ] - [ 0.0004730600000000, -0.0013750700000000, -0.0005963900000000 ] - [ -0.0028327200000000, -0.0004132200000000, 0.0017116700000000 ] - [ -0.0005959500000000, -0.0030106000000000, 0.0014470600000000 ] - [ -0.0018243800000000, -0.0031024300000000, -0.0012794400000000 ] - [ 0.0047072600000000, 0.0105928100000000, -0.0012273400000000 ] - [ -0.0304227800000000, -0.0186945300000000, -0.0130257900000000 ] - [ -0.0008888500000000, -0.0008994900000000, -0.0000820700000000 ] - [ 0.0002349200000000, -0.0000591300000000, -0.0013752100000000 ] - [ -0.0012002400000000, 0.0007437100000000, -0.0022290000000000 ] - [ -0.0068155800000000, 0.0059486100000000, -0.0084259800000000 ] - [ -0.0001022400000000, -0.0015374400000000, -0.0002951800000000 ] - [ -0.0003492900000000, -0.0004218000000000, -0.0003249100000000 ] - [ 0.0012923900000000, -0.0016771300000000, 0.0001530900000000 ] - [ -0.0008664600000000, -0.0014508700000000, 0.0000747900000000 ] - [ -0.0000793100000000, -0.0011304500000000, 0.0000993300000000 ] - [ 0.0002044300000000, -0.0009675200000000, 0.0001844800000000 ] - [ 0.0003209000000000, -0.0002049100000000, 0.0007555800000000 ] - [ 0.0000674100000000, -0.0019342400000000, 0.0003276400000000 ] - [ 0.0012080900000000, -0.0012934600000000, 0.0002859500000000 ] - [ 0.0016385200000000, 0.0025172000000000, -0.0002582500000000 ] - [ 0.0015144000000000, -0.0001280900000000, 0.0010008100000000 ] - [ -0.0000927800000000, -0.0010679100000000, -0.0000638200000000 ] - [ -0.0047486600000000, 0.0039305500000000, -0.0010069600000000 ] - [ -0.0009583700000000, -0.0021956500000000, -0.0000515800000000 ] - [ 0.0037208300000000, 0.0027770400000000, 0.0014638500000000 ] - [ -0.0002138500000000, -0.0012099800000000, -0.0001060600000000 ] - [ -0.0010303100000000, 0.0012727200000000, 0.0002575200000000 ] - [ -0.0002453500000000, -0.0002384400000000, -0.0011304300000000 ] - [ 0.0002083000000000, -0.0007780900000000, -0.0001117300000000 ] - [ -0.0005076800000000, -0.0008452800000000, -0.0004877800000000 ]- atom: 33 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ 0.0002495200000000, -0.0001962400000000, -0.0007290900000000 ] - [ -0.0000400100000000, -0.0015342100000000, -0.0013677600000000 ] - [ -0.0000536400000000, 0.0015446500000000, 0.0007094900000000 ] - [ -0.0007562100000000, 0.0015319600000000, 0.0039229500000000 ] - [ -0.0009670800000000, -0.0003173800000000, 0.0009929200000000 ] - [ -0.0002546600000000, -0.0003704800000000, 0.0000492900000000 ] - [ 0.0004992100000000, -0.0002672300000000, 0.0004859900000000 ] - [ 0.0001332000000000, -0.0000339000000000, 0.0000846000000000 ] - [ 0.0006841500000000, 0.0004419700000000, 0.0000662900000000 ] - [ 0.0001494100000000, 0.0008147100000000, 0.0000979400000000 ] - [ 0.0000884600000000, 0.0000848000000000, -0.0000053000000000 ] - [ 0.0005605700000000, -0.0008649400000000, -0.0001200900000000 ] - [ 0.0079066400000000, -0.0005241000000000, 0.0081509000000000 ] - [ 0.0000272300000000, 0.0015748400000000, -0.0000751000000000 ] - [ 0.0090492500000000, -0.0027626300000000, 0.0036942000000000 ] - [ -0.0001339600000000, 0.0001557500000000, 0.0000895500000000 ] - [ 0.0000903500000000, 0.0004177500000000, -0.0002170900000000 ] - [ 0.0000814000000000, 0.0003701300000000, 0.0004130800000000 ] - [ -0.0000495000000000, 0.0005391700000000, 0.0001796200000000 ] - [ -0.0069819100000000, 0.0005563100000000, -0.0065603900000000 ] - [ -0.0005644300000000, -0.0011986000000000, 0.0002467200000000 ] - [ -0.0000541700000000, 0.0006040000000000, -0.0003829300000000 ] - [ -0.1314150400000000, -0.0842945400000000, 0.0849935800000000 ] - [ -0.0012614700000000, 0.0017769300000000, 0.0003584800000000 ] - [ 0.0045098000000000, -0.0028804900000000, -0.0026782500000000 ] - [ -0.0007700000000000, -0.0011084700000000, -0.0005739500000000 ] - [ 0.0015685800000000, -0.0029939400000000, 0.0002668300000000 ] - [ 0.0001511400000000, -0.0025684300000000, 0.0051497400000000 ] - [ 0.0005248500000000, 0.0007321200000000, 0.0002987300000000 ] - [ 0.0007122500000000, 0.0007227000000000, -0.0011314400000000 ] - [ -0.0002298900000000, 0.0005581700000000, 0.0002039000000000 ] - [ -0.0002682000000000, 0.0016062200000000, -0.0000450600000000 ] - [ 0.1665135400000000, 0.1058681200000000, -0.1082229000000000 ] - [ 0.0002576400000000, -0.0006471600000000, -0.0006494000000000 ] - [ -0.0000884800000000, -0.0004362000000000, -0.0002412600000000 ] - [ 0.0003248800000000, -0.0005898900000000, 0.0007179300000000 ] - [ 0.0018572600000000, 0.0030347600000000, 0.0035070300000000 ] - [ -0.0078977100000000, -0.0229876200000000, 0.0128967800000000 ] - [ -0.0001506700000000, 0.0003253000000000, -0.0003503900000000 ] - [ 0.0000677500000000, -0.0027502100000000, 0.0005114200000000 ] - [ 0.0006103800000000, 0.0000164200000000, 0.0017140500000000 ] - [ -0.0002575900000000, 0.0004288900000000, 0.0006028700000000 ] - [ 0.0003455800000000, 0.0006186800000000, -0.0001030300000000 ] - [ 0.0008621600000000, 0.0003010100000000, -0.0009764900000000 ] - [ -0.0002010800000000, 0.0022612000000000, -0.0002240400000000 ] - [ 0.0003188900000000, -0.0006032500000000, 0.0003744200000000 ] - [ -0.0002471000000000, 0.0001332900000000, -0.0001878100000000 ] - [ -0.0007861900000000, 0.0004834200000000, 0.0014274300000000 ] - [ 0.0002045000000000, -0.0002855600000000, 0.0002075300000000 ] - [ -0.0010675400000000, -0.0000072900000000, 0.0004526600000000 ] - [ 0.0002387200000000, 0.0000823200000000, -0.0000854600000000 ] - [ -0.0040978500000000, -0.0015468900000000, 0.0023645200000000 ] - [ 0.0000626600000000, -0.0012036700000000, 0.0006500400000000 ] - [ 0.0006512200000000, -0.0003338800000000, -0.0007281200000000 ] - [ -0.0375078200000000, -0.0031788100000000, 0.0031040800000000 ] - [ 0.0082402500000000, 0.0050470700000000, -0.0043939800000000 ] - [ -0.0005009200000000, -0.0002707400000000, -0.0000319600000000 ] - [ 0.0001984200000000, 0.0000628700000000, 0.0007400100000000 ] - [ -0.0023842200000000, -0.0012844900000000, -0.0038675700000000 ] - [ -0.0044228300000000, 0.0031340200000000, -0.0056417900000000 ] - [ -0.0000759900000000, -0.0000478800000000, 0.0002169600000000 ] - [ -0.0004328200000000, 0.0000893900000000, -0.0004639200000000 ] - [ 0.0006571900000000, -0.0011137200000000, 0.0001785400000000 ] - [ -0.0003382700000000, -0.0005351600000000, 0.0002928200000000 ] - [ -0.0000333300000000, -0.0005552600000000, 0.0000257500000000 ] - [ 0.0002653000000000, -0.0000715400000000, -0.0002360200000000 ] - [ -0.0010169100000000, 0.0006546800000000, 0.0003832800000000 ] - [ 0.0001262400000000, -0.0007697800000000, 0.0000357600000000 ] - [ 0.0005354000000000, 0.0006490300000000, -0.0003803600000000 ] - [ 0.0013198700000000, 0.0008932500000000, -0.0006498200000000 ] - [ -0.0028570700000000, 0.0022167300000000, 0.0024197600000000 ] - [ -0.0001002000000000, -0.0003245500000000, -0.0000063100000000 ] - [ -0.0009385500000000, 0.0010692400000000, -0.0008411300000000 ] - [ -0.0000732700000000, -0.0002017200000000, 0.0002147700000000 ] - [ -0.0002333300000000, 0.0021989600000000, -0.0011690100000000 ] - [ 0.0001382000000000, -0.0003548500000000, -0.0002319700000000 ] - [ -0.0008285900000000, -0.0013414500000000, 0.0000681400000000 ] - [ -0.0002172200000000, 0.0001199400000000, 0.0001034000000000 ] - [ -0.0000487600000000, -0.0001590500000000, -0.0000810800000000 ] - [ -0.0001775500000000, -0.0002045800000000, -0.0000145000000000 ]- atom: 33 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ -0.0002574500000000, -0.0005893900000000, 0.0007321600000000 ] - [ 0.0000443400000000, 0.0015376700000000, 0.0013582600000000 ] - [ 0.0000479300000000, -0.0007529200000000, -0.0007186700000000 ] - [ 0.0007108300000000, -0.0000525100000000, -0.0034248300000000 ] - [ 0.0009716200000000, 0.0002798500000000, -0.0009856000000000 ] - [ 0.0002539100000000, -0.0010084900000000, -0.0000493100000000 ] - [ -0.0004979800000000, -0.0005139500000000, -0.0004856600000000 ] - [ -0.0001304300000000, 0.0000347800000000, -0.0000829300000000 ] - [ -0.0006840200000000, 0.0003434300000000, -0.0000657200000000 ] - [ -0.0001485800000000, 0.0005667000000000, -0.0000973800000000 ] - [ -0.0000857600000000, -0.0000851800000000, 0.0000064200000000 ] - [ -0.0005587400000000, -0.0005172600000000, 0.0001216500000000 ] - [ -0.0081291500000000, 0.0002593600000000, -0.0083224600000000 ] - [ -0.0003379800000000, -0.0013178600000000, -0.0002360900000000 ] - [ -0.0087594500000000, 0.0025116900000000, -0.0034037100000000 ] - [ 0.0004455600000000, 0.0001010700000000, 0.0002208400000000 ] - [ -0.0004001800000000, -0.0006605100000000, -0.0000935000000000 ] - [ -0.0003213800000000, -0.0001292200000000, -0.0006566600000000 ] - [ 0.0003597900000000, -0.0007903900000000, 0.0001302500000000 ] - [ 0.0073182800000000, -0.0003072000000000, 0.0068661500000000 ] - [ 0.0013642300000000, 0.0007795100000000, -0.0002824000000000 ] - [ 0.0000514200000000, -0.0012173300000000, 0.0003815800000000 ] - [ 0.1360991400000000, 0.0891143800000000, -0.0853718500000000 ] - [ 0.0004670900000000, -0.0022041600000000, -0.0003214000000000 ] - [ -0.0052787800000000, 0.0033016700000000, 0.0027316200000000 ] - [ 0.0015535600000000, 0.0015253000000000, 0.0005528200000000 ] - [ -0.0007781100000000, 0.0025649900000000, -0.0002757200000000 ] - [ -0.0001366900000000, 0.0019263300000000, -0.0051476900000000 ] - [ -0.0005224300000000, -0.0001126800000000, -0.0002974300000000 ] - [ -0.0015065300000000, -0.0011498400000000, 0.0011683000000000 ] - [ -0.0005568100000000, -0.0001170000000000, -0.0001685700000000 ] - [ 0.0010660600000000, -0.0011850000000000, 0.0000065100000000 ] - [ -0.1719693400000000, -0.1104468400000000, 0.1081333400000000 ] - [ 0.0003540000000000, 0.0004870200000000, 0.0002510200000000 ] - [ -0.0002930800000000, 0.0001739400000000, -0.0003936500000000 ] - [ 0.0000600400000000, 0.0003265100000000, -0.0000808700000000 ] - [ -0.0020190100000000, -0.0027542200000000, -0.0029568500000000 ] - [ 0.0076187100000000, 0.0236649400000000, -0.0136482700000000 ] - [ -0.0000484100000000, -0.0004118900000000, -0.0001552300000000 ] - [ 0.0001333000000000, 0.0028474700000000, -0.0000008400000000 ] - [ -0.0011388300000000, -0.0005083000000000, -0.0014175600000000 ] - [ 0.0008874100000000, -0.0002696500000000, -0.0010398100000000 ] - [ -0.0008849500000000, -0.0001314500000000, 0.0004014700000000 ] - [ -0.0007145100000000, -0.0000029400000000, 0.0003866300000000 ] - [ 0.0000013300000000, -0.0021849600000000, -0.0002806800000000 ] - [ -0.0000730900000000, 0.0006907000000000, -0.0004235300000000 ] - [ -0.0003665600000000, -0.0002955700000000, 0.0005885100000000 ] - [ 0.0001765900000000, -0.0003198000000000, -0.0010311900000000 ] - [ -0.0004472400000000, 0.0003723200000000, -0.0001573300000000 ] - [ 0.0012598800000000, -0.0000860900000000, 0.0000474000000000 ] - [ -0.0000875200000000, -0.0003694600000000, -0.0004981900000000 ] - [ 0.0046063500000000, 0.0010368000000000, -0.0026437700000000 ] - [ -0.0002141100000000, 0.0009216600000000, -0.0000688800000000 ] - [ -0.0001084100000000, 0.0008275400000000, 0.0004297600000000 ] - [ 0.0383222600000000, 0.0030798100000000, -0.0030742000000000 ] - [ -0.0080744800000000, -0.0049956200000000, 0.0049468700000000 ] - [ 0.0002541400000000, 0.0001810000000000, 0.0000807800000000 ] - [ 0.0004265200000000, -0.0002186500000000, -0.0011477100000000 ] - [ 0.0020070700000000, 0.0010317000000000, 0.0032378600000000 ] - [ 0.0047636900000000, -0.0033766500000000, 0.0062513300000000 ] - [ -0.0000768600000000, 0.0003224800000000, 0.0003625300000000 ] - [ 0.0000490800000000, 0.0001707900000000, -0.0001714000000000 ] - [ -0.0008566100000000, 0.0010328200000000, -0.0006824700000000 ] - [ 0.0005342600000000, 0.0006214000000000, 0.0002131700000000 ] - [ -0.0005070800000000, 0.0000685400000000, 0.0002731300000000 ] - [ 0.0003458000000000, 0.0002292700000000, -0.0001627000000000 ] - [ 0.0004783200000000, -0.0001646400000000, -0.0000935200000000 ] - [ 0.0000252600000000, 0.0010528200000000, -0.0006185000000000 ] - [ -0.0007300500000000, -0.0005583300000000, -0.0001244100000000 ] - [ -0.0010818800000000, -0.0008006200000000, 0.0005999400000000 ] - [ 0.0022279400000000, -0.0023574200000000, -0.0020163200000000 ] - [ -0.0005117200000000, 0.0004863900000000, 0.0004084800000000 ] - [ 0.0006619500000000, -0.0009590600000000, 0.0008875400000000 ] - [ 0.0002676200000000, 0.0001002200000000, 0.0002860100000000 ] - [ 0.0004017500000000, -0.0024868700000000, 0.0005889200000000 ] - [ 0.0003967700000000, -0.0001374500000000, -0.0000658300000000 ] - [ 0.0006725700000000, 0.0010719600000000, 0.0005181200000000 ] - [ 0.0007562300000000, 0.0003679000000000, -0.0004067800000000 ] - [ 0.0002920400000000, 0.0000709300000000, 0.0000313700000000 ] - [ 0.0005595500000000, 0.0004637300000000, 0.0006473600000000 ]- atom: 34 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0002060800000000, -0.0002403400000000, -0.0000664800000000 ] - [ -0.0018689700000000, -0.0007965200000000, 0.0000608500000000 ] - [ -0.0002821500000000, 0.0006259000000000, -0.0001603600000000 ] - [ -0.0001941700000000, 0.0003607200000000, -0.0000987800000000 ] - [ -0.0010144100000000, -0.0005872600000000, -0.0012475800000000 ] - [ -0.0013960700000000, 0.0004245300000000, -0.0008490800000000 ] - [ -0.0000886000000000, 0.0011403500000000, -0.0011114800000000 ] - [ 0.0000442600000000, -0.0005710400000000, 0.0001683300000000 ] - [ -0.0003533300000000, 0.0010000600000000, 0.0005390800000000 ] - [ 0.0054794000000000, 0.0047453100000000, 0.0024758800000000 ] - [ 0.0002120600000000, -0.0004905000000000, -0.0000587800000000 ] - [ 0.0000823500000000, -0.0006513000000000, 0.0000813500000000 ] - [ 0.0045495800000000, 0.0019376000000000, 0.0002981000000000 ] - [ 0.0383995800000000, 0.0106377600000000, -0.0191861300000000 ] - [ -0.0010463700000000, 0.0003430400000000, -0.0004726900000000 ] - [ -0.0035514800000000, 0.0001624900000000, -0.0010675700000000 ] - [ -0.0022219900000000, -0.0005259900000000, -0.0012434400000000 ] - [ -0.0007655400000000, -0.0000868300000000, -0.0003951200000000 ] - [ 0.0035758900000000, 0.0013418000000000, 0.0023877400000000 ] - [ 0.0009830200000000, 0.0000659100000000, 0.0002334500000000 ] - [ -0.0015903200000000, 0.0005302300000000, -0.0015964200000000 ] - [ -0.0035021000000000, 0.0024886400000000, 0.0005896900000000 ] - [ -0.0005933500000000, -0.0003195400000000, -0.0002717500000000 ] - [ 0.0713230100000000, 0.0294767600000000, 0.0574127200000000 ] - [ 0.0001503700000000, -0.0025846700000000, 0.0015721300000000 ] - [ -0.0011786700000000, 0.0008122400000000, -0.0001480600000000 ] - [ 0.0010193400000000, 0.0003065500000000, 0.0007013100000000 ] - [ 0.0003147500000000, 0.0004002800000000, -0.0000144000000000 ] - [ -0.0017032800000000, 0.0009256300000000, 0.0038498200000000 ] - [ -0.0006845500000000, -0.0002965900000000, -0.0001848800000000 ] - [ -0.0018394200000000, 0.0002282400000000, -0.0005900000000000 ] - [ 0.0034315800000000, 0.0022786300000000, 0.0009687000000000 ] - [ -0.0006627700000000, 0.0007918500000000, -0.0002789500000000 ] - [ -0.1148485600000000, -0.0480950700000000, -0.0349214300000000 ] - [ -0.0002596900000000, -0.0009809800000000, -0.0008886600000000 ] - [ 0.0016922500000000, -0.0014360800000000, 0.0013901100000000 ] - [ -0.0005793600000000, 0.0012998500000000, 0.0008989100000000 ] - [ -0.0001665500000000, 0.0002875300000000, -0.0003756600000000 ] - [ 0.0011015700000000, -0.0005430600000000, -0.0002652100000000 ] - [ -0.0072176400000000, -0.0203013000000000, -0.0153714900000000 ] - [ 0.0009940700000000, -0.0000512700000000, 0.0005828500000000 ] - [ -0.0001376600000000, 0.0002697900000000, -0.0013271200000000 ] - [ 0.0015664400000000, -0.0002629600000000, 0.0008808700000000 ] - [ 0.0004023400000000, 0.0000451200000000, -0.0001961400000000 ] - [ 0.0008020600000000, -0.0002311700000000, 0.0003816100000000 ] - [ 0.0021437900000000, 0.0000014400000000, 0.0003890300000000 ] - [ 0.0013640300000000, -0.0006798700000000, 0.0012953800000000 ] - [ 0.0000907300000000, -0.0000048400000000, 0.0002822000000000 ] - [ 0.0034026300000000, -0.0022369700000000, 0.0010411500000000 ] - [ -0.0022811800000000, 0.0028669100000000, 0.0003418300000000 ] - [ 0.0007436200000000, -0.0000561200000000, 0.0000285900000000 ] - [ -0.0007626600000000, 0.0014654300000000, -0.0009414200000000 ] - [ -0.0048862300000000, -0.0011256300000000, -0.0161261000000000 ] - [ 0.0138753400000000, 0.0235947500000000, 0.0230507300000000 ] - [ 0.0006216000000000, 0.0002343400000000, 0.0002722400000000 ] - [ 0.0005712800000000, 0.0003786900000000, 0.0007202500000000 ] - [ 0.0005931900000000, 0.0000196300000000, 0.0002335700000000 ] - [ 0.0005256700000000, 0.0000065600000000, -0.0000935400000000 ] - [ -0.0000894200000000, -0.0007972900000000, -0.0001194600000000 ] - [ -0.0002711600000000, -0.0006246700000000, -0.0000335600000000 ] - [ 0.0005533600000000, 0.0003178100000000, 0.0004892600000000 ] - [ 0.0023236000000000, 0.0002938000000000, -0.0010540700000000 ] - [ -0.0003347100000000, -0.0009079000000000, -0.0004783000000000 ] - [ 0.0003528800000000, 0.0001504500000000, 0.0003765800000000 ] - [ -0.0023906900000000, -0.0000349300000000, -0.0001666100000000 ] - [ 0.0009852200000000, -0.0001554600000000, 0.0002398600000000 ] - [ -0.0006247800000000, 0.0001908500000000, -0.0001284000000000 ] - [ -0.0011522700000000, -0.0016609100000000, -0.0000491200000000 ] - [ -0.0003219800000000, -0.0006770200000000, -0.0003010500000000 ] - [ -0.0004262000000000, -0.0001689000000000, -0.0000531700000000 ] - [ -0.0005159400000000, -0.0000600100000000, 0.0000782900000000 ] - [ -0.0006104700000000, -0.0037867700000000, 0.0002811500000000 ] - [ 0.0000040200000000, -0.0000578700000000, 0.0000389100000000 ] - [ 0.0006833700000000, 0.0001853200000000, 0.0003542400000000 ] - [ 0.0000603900000000, -0.0013157600000000, -0.0006369000000000 ] - [ 0.0014413100000000, 0.0002700200000000, 0.0002763700000000 ] - [ 0.0000541500000000, -0.0002157400000000, 0.0003541900000000 ] - [ 0.0005004600000000, 0.0003726400000000, -0.0000733600000000 ] - [ 0.0004371800000000, 0.0017640000000000, -0.0026651200000000 ] - [ -0.0048309900000000, -0.0014203200000000, -0.0003094500000000 ]- atom: 34 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ 0.0002077900000000, -0.0005436800000000, 0.0000675200000000 ] - [ 0.0018739500000000, 0.0007986700000000, -0.0000588700000000 ] - [ 0.0002846300000000, 0.0001582500000000, 0.0001611500000000 ] - [ 0.0001961400000000, 0.0010194100000000, 0.0001000300000000 ] - [ 0.0010196700000000, 0.0005898500000000, 0.0012526400000000 ] - [ 0.0014011100000000, -0.0018050700000000, 0.0008510900000000 ] - [ 0.0000203800000000, -0.0018641000000000, 0.0010668600000000 ] - [ -0.0000463300000000, 0.0005767400000000, -0.0001704000000000 ] - [ 0.0003398500000000, -0.0002239200000000, -0.0005413500000000 ] - [ -0.0056731700000000, -0.0035840900000000, -0.0026340100000000 ] - [ -0.0002149500000000, 0.0004966000000000, 0.0000584800000000 ] - [ -0.0000858900000000, -0.0007266700000000, -0.0000827600000000 ] - [ -0.0048223800000000, -0.0021299300000000, -0.0006098300000000 ] - [ -0.0378072300000000, -0.0101955300000000, 0.0176658900000000 ] - [ 0.0013598500000000, -0.0005990200000000, 0.0007839100000000 ] - [ 0.0038842700000000, 0.0000847800000000, 0.0013851100000000 ] - [ 0.0019262500000000, 0.0002816800000000, 0.0009409800000000 ] - [ 0.0004553300000000, 0.0003403500000000, 0.0000858700000000 ] - [ -0.0032918400000000, -0.0016345400000000, -0.0020738500000000 ] - [ -0.0006720900000000, 0.0001915100000000, 0.0000758900000000 ] - [ 0.0023900100000000, -0.0009647900000000, 0.0015699000000000 ] - [ 0.0035182200000000, -0.0031068300000000, -0.0005853700000000 ] - [ 0.0006012000000000, 0.0009396800000000, 0.0002717800000000 ] - [ -0.0728743700000000, -0.0300701300000000, -0.0574899300000000 ] - [ -0.0009397300000000, 0.0030141200000000, -0.0015200700000000 ] - [ 0.0019760700000000, -0.0003927700000000, 0.0001103400000000 ] - [ -0.0002315000000000, -0.0007289700000000, -0.0007325500000000 ] - [ -0.0003240600000000, -0.0010148700000000, 0.0000025200000000 ] - [ 0.0017018300000000, -0.0002927000000000, -0.0038540100000000 ] - [ -0.0001093600000000, -0.0001269500000000, 0.0002222200000000 ] - [ 0.0010547000000000, 0.0002021200000000, 0.0006297400000000 ] - [ -0.0026469500000000, -0.0018639700000000, -0.0010235700000000 ] - [ 0.0004046400000000, -0.0008829300000000, 0.0003261400000000 ] - [ 0.1153149700000000, 0.0477618500000000, 0.0361259700000000 ] - [ -0.0001281500000000, 0.0007237500000000, 0.0002491100000000 ] - [ -0.0013189300000000, 0.0011802900000000, -0.0007630700000000 ] - [ 0.0004255900000000, -0.0010203200000000, -0.0003151100000000 ] - [ -0.0002194700000000, -0.0000262000000000, -0.0002608200000000 ] - [ -0.0013040800000000, 0.0004597600000000, -0.0002366500000000 ] - [ 0.0074875200000000, 0.0203460300000000, 0.0157593200000000 ] - [ -0.0015351800000000, -0.0004346700000000, -0.0002843100000000 ] - [ 0.0007483600000000, -0.0001193500000000, 0.0009230400000000 ] - [ -0.0021101300000000, 0.0007539700000000, -0.0005865500000000 ] - [ -0.0002512500000000, 0.0002391200000000, -0.0003874500000000 ] - [ -0.0010019500000000, 0.0003256600000000, -0.0008883100000000 ] - [ -0.0019102500000000, 0.0000833700000000, -0.0004412100000000 ] - [ -0.0019849800000000, 0.0005243800000000, -0.0009025200000000 ] - [ -0.0007020700000000, 0.0001681100000000, 0.0001210300000000 ] - [ -0.0036690600000000, 0.0023317900000000, -0.0009858100000000 ] - [ 0.0024612600000000, -0.0029520000000000, 0.0001805900000000 ] - [ -0.0005955900000000, -0.0002266100000000, -0.0006132800000000 ] - [ 0.0012935800000000, -0.0019489100000000, 0.0006385000000000 ] - [ 0.0048107900000000, 0.0008223300000000, 0.0163785600000000 ] - [ -0.0131175900000000, -0.0227129800000000, -0.0229874900000000 ] - [ -0.0003822600000000, -0.0003213400000000, -0.0003224600000000 ] - [ -0.0001919900000000, -0.0001195200000000, -0.0000882800000000 ] - [ -0.0008459600000000, -0.0001179500000000, -0.0001909100000000 ] - [ 0.0000847200000000, -0.0001685500000000, -0.0003090100000000 ] - [ -0.0002909500000000, 0.0005420400000000, -0.0005126600000000 ] - [ 0.0006594200000000, 0.0003576600000000, 0.0006771800000000 ] - [ -0.0007100200000000, -0.0000376000000000, 0.0000914000000000 ] - [ -0.0027289900000000, -0.0000317600000000, 0.0004173000000000 ] - [ 0.0001386800000000, 0.0008170300000000, -0.0000226500000000 ] - [ -0.0001571500000000, -0.0000638900000000, 0.0001257300000000 ] - [ 0.0018607900000000, -0.0004549500000000, 0.0004703200000000 ] - [ -0.0003783400000000, 0.0003171400000000, -0.0006434500000000 ] - [ 0.0000914500000000, 0.0002949200000000, 0.0004265900000000 ] - [ 0.0013113500000000, 0.0019345000000000, -0.0005299800000000 ] - [ 0.0001208000000000, 0.0007688900000000, -0.0002031700000000 ] - [ 0.0006740900000000, 0.0002559400000000, 0.0000054700000000 ] - [ -0.0000959500000000, -0.0001032400000000, 0.0003224600000000 ] - [ -0.0000021200000000, 0.0039366400000000, 0.0001282000000000 ] - [ -0.0002448500000000, 0.0001427700000000, 0.0000120200000000 ] - [ -0.0004893900000000, -0.0002777300000000, 0.0001478500000000 ] - [ 0.0000930000000000, 0.0010244100000000, 0.0000523400000000 ] - [ -0.0009106500000000, -0.0007633200000000, -0.0005772200000000 ] - [ -0.0002070400000000, -0.0000665800000000, 0.0002284300000000 ] - [ 0.0000358900000000, 0.0001134200000000, -0.0002257000000000 ] - [ -0.0001900800000000, -0.0018754500000000, 0.0026324700000000 ] - [ 0.0051861000000000, 0.0016748700000000, 0.0009127100000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002457600000000, -0.0008599800000000, 0.0000533300000000 ] - [ -0.0011732600000000, 0.0001429600000000, 0.0002807100000000 ] - [ 0.0004437500000000, -0.0002106000000000, 0.0002769400000000 ] - [ -0.0002041900000000, 0.0002188400000000, -0.0001920400000000 ] - [ -0.0007684100000000, 0.0001974400000000, -0.0010194900000000 ] - [ 0.0001729100000000, 0.0007619300000000, 0.0002609900000000 ] - [ 0.0006582000000000, 0.0016541500000000, 0.0011650200000000 ] - [ -0.0004297500000000, -0.0010514800000000, 0.0000495300000000 ] - [ 0.0017631300000000, 0.0009983100000000, 0.0000416300000000 ] - [ 0.0042210000000000, 0.0056044600000000, 0.0023191900000000 ] - [ -0.0002216800000000, -0.0009953000000000, -0.0003465200000000 ] - [ 0.0003223500000000, -0.0013319600000000, 0.0000762700000000 ] - [ -0.0031086000000000, -0.0107799300000000, 0.0003461600000000 ] - [ 0.0095600000000000, 0.0141764600000000, -0.0077629900000000 ] - [ 0.0003789000000000, -0.0003426800000000, 0.0002313900000000 ] - [ -0.0005352700000000, 0.0019231800000000, -0.0003494500000000 ] - [ -0.0010313100000000, -0.0002932900000000, -0.0005629600000000 ] - [ 0.0000010600000000, -0.0012747600000000, -0.0003146300000000 ] - [ 0.0012162500000000, -0.0028524500000000, 0.0049091700000000 ] - [ -0.0005197700000000, -0.0044352500000000, 0.0004384600000000 ] - [ 0.0000432800000000, 0.0017759200000000, -0.0002878300000000 ] - [ 0.0012561800000000, 0.0012486800000000, 0.0006185600000000 ] - [ -0.0013865400000000, -0.0020243400000000, 0.0005082500000000 ] - [ 0.0274013600000000, 0.1092437400000000, 0.0956131600000000 ] - [ -0.0009198000000000, -0.0010095400000000, -0.0026346500000000 ] - [ -0.0000080100000000, 0.0001635600000000, 0.0002899300000000 ] - [ 0.0002610700000000, -0.0036779600000000, -0.0014646800000000 ] - [ 0.0006033800000000, -0.0027913300000000, 0.0016064400000000 ] - [ -0.0028395500000000, 0.0027275400000000, -0.0008954600000000 ] - [ -0.0004341700000000, -0.0014314200000000, 0.0001235900000000 ] - [ -0.0016099800000000, -0.0000397100000000, 0.0000455200000000 ] - [ 0.0032575100000000, -0.0073580900000000, -0.0024192700000000 ] - [ 0.0018242800000000, 0.0013770000000000, 0.0003041200000000 ] - [ -0.0474162000000000, -0.1403315500000000, -0.1278561200000000 ] - [ -0.0012038400000000, -0.0010461000000000, -0.0014243700000000 ] - [ -0.0000870300000000, -0.0003524100000000, 0.0001688900000000 ] - [ 0.0000202600000000, 0.0019997400000000, 0.0002761500000000 ] - [ -0.0002266200000000, 0.0011276300000000, -0.0008167000000000 ] - [ -0.0005236100000000, -0.0007272000000000, -0.0003995400000000 ] - [ -0.0061839600000000, 0.0222020500000000, 0.0265600700000000 ] - [ 0.0001174900000000, -0.0002464700000000, 0.0003299900000000 ] - [ 0.0001093400000000, 0.0017962500000000, 0.0005851200000000 ] - [ 0.0004476300000000, -0.0005381200000000, 0.0005071300000000 ] - [ 0.0001700000000000, 0.0005485600000000, -0.0003607600000000 ] - [ -0.0005563400000000, -0.0008554000000000, -0.0003993500000000 ] - [ -0.0003381400000000, -0.0008803600000000, 0.0002052900000000 ] - [ 0.0002925700000000, -0.0012289300000000, 0.0007747300000000 ] - [ -0.0003927100000000, 0.0001976900000000, 0.0000920700000000 ] - [ -0.0004641300000000, -0.0006045200000000, -0.0005213300000000 ] - [ 0.0036592700000000, -0.0002152300000000, -0.0018417100000000 ] - [ 0.0003237100000000, -0.0009490700000000, -0.0005301900000000 ] - [ 0.0009733500000000, -0.0004515600000000, 0.0008849500000000 ] - [ -0.0004424300000000, -0.0089412800000000, -0.0078641100000000 ] - [ 0.0162230600000000, 0.0015060900000000, 0.0155738800000000 ] - [ 0.0005879400000000, 0.0004188700000000, -0.0000451300000000 ] - [ 0.0006374700000000, 0.0010622700000000, 0.0007267100000000 ] - [ 0.0012032100000000, -0.0000695400000000, 0.0007942600000000 ] - [ 0.0003926600000000, 0.0003754100000000, 0.0000127400000000 ] - [ -0.0005746000000000, 0.0003994600000000, -0.0007998300000000 ] - [ -0.0008024500000000, 0.0015529200000000, -0.0012392700000000 ] - [ 0.0002884600000000, -0.0001626700000000, 0.0003480800000000 ] - [ 0.0009582400000000, -0.0016075900000000, 0.0009044000000000 ] - [ -0.0011831100000000, 0.0034930800000000, 0.0003282400000000 ] - [ -0.0000963500000000, 0.0008126400000000, 0.0002684600000000 ] - [ -0.0004907800000000, 0.0026462700000000, 0.0006291600000000 ] - [ 0.0005416000000000, -0.0000273000000000, -0.0001948300000000 ] - [ -0.0006548100000000, 0.0015555300000000, 0.0003257900000000 ] - [ -0.0035254800000000, 0.0013548100000000, 0.0031097800000000 ] - [ 0.0004644200000000, 0.0023900700000000, -0.0003488100000000 ] - [ 0.0005475700000000, 0.0011909600000000, -0.0002741200000000 ] - [ -0.0003261000000000, 0.0010301500000000, 0.0001022600000000 ] - [ -0.0041248800000000, 0.0060668700000000, -0.0017575900000000 ] - [ -0.0008091600000000, 0.0010921900000000, -0.0001282200000000 ] - [ 0.0003493300000000, 0.0007192800000000, 0.0001507600000000 ] - [ -0.0001517800000000, 0.0036770200000000, 0.0006706800000000 ] - [ 0.0012646200000000, 0.0003651200000000, 0.0000811600000000 ] - [ -0.0000374900000000, 0.0005313500000000, 0.0000279700000000 ] - [ 0.0004707700000000, 0.0008255100000000, -0.0000254500000000 ] - [ 0.0023068300000000, 0.0000008800000000, -0.0015254300000000 ] - [ -0.0001778900000000, -0.0011574600000000, 0.0026057700000000 ]- atom: 34 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002469900000000, 0.0000752100000000, -0.0000534700000000 ] - [ 0.0011787900000000, -0.0001395000000000, -0.0002812000000000 ] - [ -0.0004458600000000, 0.0009957100000000, -0.0002789400000000 ] - [ 0.0002037500000000, 0.0011622600000000, 0.0001920700000000 ] - [ 0.0007736600000000, -0.0001928900000000, 0.0010256000000000 ] - [ -0.0001696700000000, -0.0021481100000000, -0.0002609900000000 ] - [ -0.0007171500000000, -0.0023832500000000, -0.0011962000000000 ] - [ 0.0004317600000000, 0.0010530100000000, -0.0000506800000000 ] - [ -0.0017602500000000, -0.0002124100000000, -0.0000413000000000 ] - [ -0.0043985100000000, -0.0043103500000000, -0.0024271500000000 ] - [ 0.0002230300000000, 0.0009969000000000, 0.0003486300000000 ] - [ -0.0003216400000000, -0.0000473300000000, -0.0000761500000000 ] - [ 0.0027771700000000, 0.0105241100000000, -0.0006543500000000 ] - [ -0.0100666600000000, -0.0141121200000000, 0.0075761000000000 ] - [ -0.0000653800000000, 0.0000941400000000, 0.0000799200000000 ] - [ 0.0008519000000000, -0.0016730700000000, 0.0006602000000000 ] - [ 0.0007243400000000, 0.0000405100000000, 0.0002568500000000 ] - [ -0.0003109600000000, 0.0015265100000000, 0.0000049600000000 ] - [ -0.0009070800000000, 0.0025437900000000, -0.0046347900000000 ] - [ 0.0008283600000000, 0.0046953500000000, -0.0001293200000000 ] - [ 0.0007546600000000, -0.0022022300000000, 0.0002536800000000 ] - [ -0.0012374000000000, -0.0018859200000000, -0.0006196000000000 ] - [ 0.0013879200000000, 0.0026468200000000, -0.0005109300000000 ] - [ -0.0273588500000000, -0.1088869100000000, -0.0918935100000000 ] - [ 0.0001175700000000, 0.0014373500000000, 0.0026560000000000 ] - [ 0.0008053500000000, 0.0002645100000000, -0.0003261700000000 ] - [ 0.0005275700000000, 0.0032503800000000, 0.0014296100000000 ] - [ -0.0006010400000000, 0.0021774600000000, -0.0016063000000000 ] - [ 0.0028358800000000, -0.0021194900000000, 0.0008978200000000 ] - [ -0.0003585300000000, 0.0010056100000000, -0.0000873600000000 ] - [ 0.0008203200000000, 0.0004633000000000, -0.0000094400000000 ] - [ -0.0024824600000000, 0.0078126400000000, 0.0023981700000000 ] - [ -0.0020697700000000, -0.0014718000000000, -0.0002529500000000 ] - [ 0.0475492800000000, 0.1394442300000000, 0.1234030000000000 ] - [ 0.0008213600000000, 0.0007968300000000, 0.0007924800000000 ] - [ 0.0004647500000000, 0.0000996900000000, 0.0004604300000000 ] - [ -0.0001711100000000, -0.0017232600000000, 0.0003069000000000 ] - [ -0.0001551600000000, -0.0008690200000000, 0.0001844400000000 ] - [ 0.0003235100000000, 0.0006375100000000, -0.0001040600000000 ] - [ 0.0061678000000000, -0.0217677100000000, -0.0255639900000000 ] - [ -0.0006583300000000, -0.0002437000000000, -0.0000330900000000 ] - [ 0.0005038800000000, -0.0016270500000000, -0.0009835800000000 ] - [ -0.0009888300000000, 0.0010267400000000, -0.0002102600000000 ] - [ -0.0000186200000000, -0.0002676600000000, -0.0002218500000000 ] - [ 0.0003561500000000, 0.0009431100000000, -0.0001046800000000 ] - [ 0.0005763100000000, 0.0009712500000000, -0.0002558300000000 ] - [ -0.0009073200000000, 0.0010709900000000, -0.0003760600000000 ] - [ -0.0002204800000000, -0.0000371600000000, 0.0003085800000000 ] - [ 0.0001955800000000, 0.0007074500000000, 0.0005553100000000 ] - [ -0.0034389300000000, 0.0001591700000000, 0.0023069200000000 ] - [ -0.0001730000000000, 0.0006673800000000, -0.0000537000000000 ] - [ -0.0004267100000000, -0.0000412100000000, -0.0011786900000000 ] - [ 0.0002767500000000, 0.0086629300000000, 0.0083250500000000 ] - [ -0.0154874600000000, -0.0011140200000000, -0.0157268800000000 ] - [ -0.0003431700000000, -0.0005099200000000, -0.0000050300000000 ] - [ -0.0002550600000000, -0.0008024100000000, -0.0000922200000000 ] - [ -0.0014486900000000, -0.0000155300000000, -0.0007476800000000 ] - [ 0.0002187900000000, -0.0005367900000000, -0.0004140800000000 ] - [ 0.0001900900000000, -0.0006614900000000, 0.0001638800000000 ] - [ 0.0011861300000000, -0.0018142800000000, 0.0018747800000000 ] - [ -0.0004425500000000, 0.0004470500000000, 0.0002354100000000 ] - [ -0.0013410700000000, 0.0018722500000000, -0.0015450000000000 ] - [ 0.0009923400000000, -0.0035939000000000, -0.0008347600000000 ] - [ 0.0002938900000000, -0.0007220700000000, 0.0002346900000000 ] - [ -0.0000451700000000, -0.0031546500000000, -0.0003357100000000 ] - [ 0.0000688000000000, 0.0001903500000000, -0.0002078700000000 ] - [ 0.0001181400000000, -0.0010671700000000, -0.0000284900000000 ] - [ 0.0037257800000000, -0.0011149800000000, -0.0037498000000000 ] - [ -0.0006657400000000, -0.0022925500000000, -0.0001533900000000 ] - [ -0.0003044100000000, -0.0011035700000000, 0.0002241500000000 ] - [ -0.0002835500000000, -0.0011922300000000, 0.0002986200000000 ] - [ 0.0035853100000000, -0.0059737700000000, 0.0021981100000000 ] - [ 0.0005632400000000, -0.0010044100000000, 0.0001770500000000 ] - [ -0.0001511700000000, -0.0008070500000000, 0.0003524000000000 ] - [ 0.0003040700000000, -0.0039574400000000, -0.0012535500000000 ] - [ -0.0007301600000000, -0.0008543800000000, -0.0003810200000000 ] - [ -0.0001153000000000, -0.0008144900000000, 0.0005547000000000 ] - [ 0.0000654100000000, -0.0003373600000000, -0.0002734200000000 ] - [ -0.0020722600000000, -0.0000838100000000, 0.0014847900000000 ] - [ 0.0005730700000000, 0.0014279100000000, -0.0019957900000000 ]- atom: 34 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ -0.0000253100000000, -0.0006433300000000, -0.0001622100000000 ] - [ -0.0002652500000000, 0.0004137100000000, 0.0006450000000000 ] - [ -0.0001133600000000, 0.0001702400000000, 0.0000871900000000 ] - [ -0.0000101800000000, 0.0007205200000000, -0.0001238300000000 ] - [ -0.0003747100000000, 0.0000081600000000, -0.0008408400000000 ] - [ -0.0006539400000000, -0.0002689900000000, 0.0003647300000000 ] - [ -0.0001117900000000, -0.0003185400000000, 0.0022561800000000 ] - [ 0.0000674100000000, -0.0001994000000000, 0.0001590500000000 ] - [ 0.0013580200000000, 0.0007634000000000, -0.0009459200000000 ] - [ 0.0010215900000000, 0.0019041000000000, 0.0017800400000000 ] - [ 0.0000303100000000, -0.0003806600000000, -0.0000932400000000 ] - [ 0.0002276500000000, -0.0008201400000000, -0.0000192800000000 ] - [ -0.0033705400000000, -0.0100191900000000, -0.0000115400000000 ] - [ -0.0137764900000000, -0.0121570300000000, 0.0141830500000000 ] - [ 0.0001007400000000, 0.0001561800000000, 0.0001576100000000 ] - [ 0.0004611800000000, 0.0007349800000000, 0.0003570500000000 ] - [ -0.0000788000000000, -0.0004051300000000, 0.0001523000000000 ] - [ -0.0000998300000000, -0.0003295100000000, -0.0002542100000000 ] - [ 0.0002252200000000, 0.0065835000000000, -0.0030768300000000 ] - [ -0.0003624600000000, -0.0009632300000000, 0.0004614500000000 ] - [ 0.0001841800000000, 0.0004735800000000, -0.0000868900000000 ] - [ 0.0038499600000000, -0.0039308500000000, -0.0041457300000000 ] - [ -0.0012391200000000, -0.0008013200000000, 0.0005452700000000 ] - [ 0.0045278800000000, 0.0756807100000000, 0.1466925700000000 ] - [ 0.0019952800000000, 0.0063587700000000, -0.0018258700000000 ] - [ 0.0003330200000000, 0.0005056800000000, 0.0000486000000000 ] - [ 0.0010114900000000, -0.0010525900000000, -0.0017325800000000 ] - [ 0.0004430500000000, -0.0010884100000000, 0.0014530100000000 ] - [ 0.0010878100000000, -0.0045109000000000, -0.0071429900000000 ] - [ -0.0002595700000000, -0.0007287600000000, -0.0000049100000000 ] - [ -0.0006613600000000, -0.0002033900000000, 0.0000410400000000 ] - [ 0.0001580900000000, -0.0033635700000000, 0.0046415000000000 ] - [ 0.0018083100000000, 0.0006951600000000, 0.0004937100000000 ] - [ 0.0149828500000000, -0.0967024100000000, -0.2467297700000000 ] - [ 0.0001887200000000, 0.0002313600000000, 0.0015328200000000 ] - [ -0.0010735500000000, 0.0014261900000000, -0.0000580300000000 ] - [ 0.0001314200000000, -0.0013354700000000, -0.0012787400000000 ] - [ -0.0000716600000000, 0.0004280900000000, -0.0005965500000000 ] - [ -0.0001359400000000, -0.0004275200000000, -0.0003699900000000 ] - [ -0.0002197800000000, 0.0333252900000000, 0.0187393300000000 ] - [ -0.0002176700000000, -0.0003885300000000, 0.0002012100000000 ] - [ -0.0005372800000000, -0.0007099600000000, 0.0028627500000000 ] - [ -0.0000292600000000, -0.0000492700000000, 0.0002038100000000 ] - [ 0.0001000300000000, 0.0001346100000000, -0.0002500000000000 ] - [ -0.0001443800000000, -0.0004622400000000, -0.0001976100000000 ] - [ -0.0011098900000000, -0.0001106300000000, 0.0008467100000000 ] - [ -0.0000122800000000, -0.0003485400000000, 0.0003236700000000 ] - [ -0.0003997900000000, 0.0000179800000000, 0.0001099400000000 ] - [ -0.0081503000000000, 0.0039455200000000, -0.0025967000000000 ] - [ -0.0012675600000000, -0.0076568900000000, 0.0003253200000000 ] - [ 0.0000425600000000, -0.0003702400000000, -0.0004223900000000 ] - [ -0.0004495200000000, -0.0028428100000000, 0.0011430400000000 ] - [ -0.0043814200000000, -0.0020471700000000, 0.0646326100000000 ] - [ 0.0073830100000000, 0.0020654500000000, -0.0033304800000000 ] - [ 0.0006602700000000, -0.0000659100000000, -0.0001916800000000 ] - [ 0.0005716000000000, 0.0005903400000000, 0.0005689100000000 ] - [ 0.0000158400000000, 0.0009916000000000, 0.0010876000000000 ] - [ 0.0003106300000000, 0.0000756600000000, -0.0000852600000000 ] - [ -0.0003552400000000, -0.0002859400000000, -0.0007557900000000 ] - [ -0.0005870400000000, 0.0006963600000000, -0.0010500800000000 ] - [ -0.0000876800000000, 0.0001913500000000, 0.0003497900000000 ] - [ -0.0006583500000000, -0.0003273700000000, 0.0017083100000000 ] - [ -0.0004207700000000, 0.0015975200000000, -0.0009894500000000 ] - [ 0.0000244100000000, 0.0005123900000000, 0.0002561600000000 ] - [ 0.0003517800000000, 0.0006111200000000, -0.0007869200000000 ] - [ 0.0004194400000000, 0.0001750100000000, -0.0003217000000000 ] - [ -0.0007402600000000, 0.0005922200000000, 0.0005021500000000 ] - [ -0.0017351500000000, 0.0053063100000000, 0.0005081700000000 ] - [ 0.0004744900000000, -0.0001390900000000, -0.0000014400000000 ] - [ 0.0002412400000000, 0.0003714900000000, -0.0002718400000000 ] - [ -0.0003292700000000, -0.0000011000000000, 0.0006267400000000 ] - [ -0.0001108100000000, -0.0000661000000000, -0.0011410600000000 ] - [ -0.0005324600000000, 0.0004352100000000, -0.0001844900000000 ] - [ 0.0002112000000000, 0.0003644200000000, 0.0002507900000000 ] - [ -0.0003841700000000, 0.0028096800000000, 0.0003276600000000 ] - [ 0.0004531300000000, 0.0000587700000000, -0.0001781900000000 ] - [ -0.0000778700000000, 0.0000330200000000, 0.0001961400000000 ] - [ 0.0002140000000000, 0.0004702100000000, -0.0001034000000000 ] - [ -0.0026572400000000, -0.0000888800000000, 0.0020763300000000 ] - [ 0.0026115100000000, 0.0039850700000000, 0.0084591500000000 ]- atom: 34 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ 0.0000236500000000, -0.0001383100000000, 0.0001609200000000 ] - [ 0.0002774700000000, -0.0004133400000000, -0.0006592700000000 ] - [ 0.0001130100000000, 0.0006136400000000, -0.0000879700000000 ] - [ 0.0000077700000000, 0.0006608400000000, 0.0001228800000000 ] - [ 0.0003734500000000, -0.0000084100000000, 0.0008554500000000 ] - [ 0.0006632400000000, -0.0011222600000000, -0.0003624100000000 ] - [ 0.0001003300000000, -0.0004536000000000, -0.0022747100000000 ] - [ -0.0000668400000000, 0.0001991400000000, -0.0001573200000000 ] - [ -0.0013571100000000, 0.0000158900000000, 0.0009529600000000 ] - [ -0.0009971200000000, -0.0005064300000000, -0.0017666800000000 ] - [ -0.0000274900000000, 0.0003813100000000, 0.0000917600000000 ] - [ -0.0002261200000000, -0.0005588600000000, 0.0000196000000000 ] - [ 0.0030405300000000, 0.0097926700000000, -0.0002904300000000 ] - [ 0.0155571500000000, 0.0127536700000000, -0.0164222500000000 ] - [ 0.0002093000000000, -0.0004012600000000, 0.0001507100000000 ] - [ -0.0001578200000000, -0.0004936000000000, -0.0000421800000000 ] - [ -0.0002347200000000, 0.0001531500000000, -0.0004687700000000 ] - [ -0.0002131300000000, 0.0005836000000000, -0.0000558900000000 ] - [ 0.0000561500000000, -0.0068160400000000, 0.0034534900000000 ] - [ 0.0006763900000000, 0.0012159500000000, -0.0001523300000000 ] - [ 0.0006129500000000, -0.0009060800000000, 0.0000409000000000 ] - [ -0.0039050200000000, 0.0033461000000000, 0.0041551100000000 ] - [ 0.0012400500000000, 0.0014275700000000, -0.0005504900000000 ] - [ -0.0027314600000000, -0.0713709300000000, -0.1398772000000000 ] - [ -0.0027968500000000, -0.0059512200000000, 0.0018609700000000 ] - [ 0.0004627900000000, -0.0000747900000000, -0.0000857500000000 ] - [ -0.0002179500000000, 0.0006308200000000, 0.0016975000000000 ] - [ -0.0004384100000000, 0.0004817600000000, -0.0014532600000000 ] - [ -0.0010666500000000, 0.0051605400000000, 0.0071865700000000 ] - [ -0.0005344800000000, 0.0003064800000000, 0.0000392500000000 ] - [ -0.0001376500000000, 0.0006314000000000, -0.0000047900000000 ] - [ 0.0006593200000000, 0.0037954700000000, -0.0047727500000000 ] - [ -0.0020511700000000, -0.0007931500000000, -0.0004419200000000 ] - [ -0.0192062000000000, 0.0912390400000000, 0.2411213500000000 ] - [ -0.0005629100000000, -0.0005026700000000, -0.0021732000000000 ] - [ 0.0014702700000000, -0.0017019200000000, 0.0007025900000000 ] - [ -0.0002806000000000, 0.0016260700000000, 0.0018697200000000 ] - [ -0.0003091700000000, -0.0001701200000000, -0.0000343400000000 ] - [ -0.0000577200000000, 0.0003400000000000, -0.0001350700000000 ] - [ 0.0004807700000000, -0.0328408700000000, -0.0182303100000000 ] - [ -0.0003217000000000, -0.0001015500000000, 0.0000942800000000 ] - [ 0.0011525600000000, 0.0008790000000000, -0.0032795000000000 ] - [ -0.0005114600000000, 0.0005387000000000, 0.0000942200000000 ] - [ 0.0000519000000000, 0.0001448300000000, -0.0003325900000000 ] - [ -0.0000533300000000, 0.0005528400000000, -0.0003018000000000 ] - [ 0.0013746000000000, 0.0002054800000000, -0.0009048700000000 ] - [ -0.0005945400000000, 0.0001895800000000, 0.0000780200000000 ] - [ -0.0002128900000000, 0.0001416800000000, 0.0002904900000000 ] - [ 0.0079793800000000, -0.0038916400000000, 0.0027169900000000 ] - [ 0.0014739800000000, 0.0076362800000000, 0.0001759000000000 ] - [ 0.0001090000000000, 0.0000933500000000, -0.0001566100000000 ] - [ 0.0009948000000000, 0.0023808400000000, -0.0014430600000000 ] - [ 0.0044285400000000, 0.0017007900000000, -0.0633664700000000 ] - [ -0.0070228500000000, -0.0017285200000000, 0.0027950700000000 ] - [ -0.0004139000000000, -0.0000261900000000, 0.0001418800000000 ] - [ -0.0001883100000000, -0.0003308100000000, 0.0000656000000000 ] - [ -0.0002717700000000, -0.0010873900000000, -0.0010393200000000 ] - [ 0.0003018500000000, -0.0002381500000000, -0.0003168900000000 ] - [ -0.0000291800000000, 0.0000181400000000, 0.0001209400000000 ] - [ 0.0009690500000000, -0.0009643000000000, 0.0016851800000000 ] - [ -0.0000627900000000, 0.0000919300000000, 0.0002313900000000 ] - [ 0.0002687100000000, 0.0005960500000000, -0.0023810600000000 ] - [ 0.0002240000000000, -0.0017005900000000, 0.0005029400000000 ] - [ 0.0001741500000000, -0.0004250300000000, 0.0002477500000000 ] - [ -0.0009002900000000, -0.0010955600000000, 0.0010977100000000 ] - [ 0.0001917800000000, -0.0000126900000000, -0.0000793800000000 ] - [ 0.0002021400000000, -0.0001064100000000, -0.0002048600000000 ] - [ 0.0019096400000000, -0.0051229600000000, -0.0010942100000000 ] - [ -0.0006711800000000, 0.0002241600000000, -0.0005023300000000 ] - [ -0.0000015600000000, -0.0002865500000000, 0.0002216800000000 ] - [ -0.0002816400000000, -0.0001614700000000, -0.0002246100000000 ] - [ -0.0005148600000000, 0.0002755000000000, 0.0015344900000000 ] - [ 0.0002882600000000, -0.0003501900000000, 0.0002327700000000 ] - [ -0.0000097000000000, -0.0004543500000000, 0.0002514000000000 ] - [ 0.0005348300000000, -0.0030898300000000, -0.0009119600000000 ] - [ 0.0000890300000000, -0.0005445400000000, -0.0001199000000000 ] - [ -0.0000743500000000, -0.0003188500000000, 0.0003873100000000 ] - [ 0.0003228900000000, 0.0000164500000000, -0.0001958200000000 ] - [ 0.0028976800000000, -0.0000157900000000, -0.0021410500000000 ] - [ -0.0022504400000000, -0.0037634900000000, -0.0079521800000000 ]- atom: 35 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ 0.0026927900000000, 0.0008793600000000, 0.0008101600000000 ] - [ 0.0012037600000000, -0.0004047400000000, 0.0003524700000000 ] - [ 0.0015400900000000, 0.0022880100000000, 0.0017103900000000 ] - [ 0.0006875700000000, 0.0005857700000000, 0.0002905100000000 ] - [ 0.0012520800000000, -0.0014654700000000, 0.0009082900000000 ] - [ 0.0022519200000000, -0.0011838400000000, 0.0030937400000000 ] - [ -0.0010049100000000, -0.0003059900000000, -0.0004413000000000 ] - [ -0.0017344400000000, -0.0007209100000000, -0.0010023600000000 ] - [ -0.0008825000000000, 0.0005079700000000, -0.0004351200000000 ] - [ -0.0016147500000000, 0.0011148300000000, -0.0011296200000000 ] - [ -0.0014698200000000, -0.0003014500000000, -0.0005929900000000 ] - [ -0.0007083200000000, -0.0009215000000000, -0.0003545100000000 ] - [ 0.0003159700000000, -0.0001537000000000, -0.0000263300000000 ] - [ -0.0019102600000000, 0.0050775400000000, 0.0007330100000000 ] - [ -0.0001977200000000, -0.0010169200000000, -0.0001898200000000 ] - [ -0.0113261000000000, -0.0024437000000000, -0.0039478000000000 ] - [ -0.0084838400000000, 0.0015599700000000, -0.0042590200000000 ] - [ -0.0010575100000000, 0.0020131500000000, -0.0002548800000000 ] - [ 0.0305609200000000, 0.0071900900000000, 0.0174636800000000 ] - [ 0.0006083600000000, -0.0024839600000000, 0.0007497600000000 ] - [ -0.0007618100000000, -0.0024710300000000, -0.0009678100000000 ] - [ 0.0658171000000000, 0.0196807100000000, 0.0303130500000000 ] - [ 0.0017083800000000, 0.0001228800000000, 0.0013599000000000 ] - [ 0.0024320700000000, 0.0037441500000000, -0.0029102900000000 ] - [ 0.0005360400000000, 0.0004845400000000, -0.0002535100000000 ] - [ 0.0003673100000000, -0.0010940200000000, -0.0004837500000000 ] - [ -0.0003407800000000, -0.0042143700000000, 0.0004821800000000 ] - [ -0.0020252500000000, -0.0008178200000000, -0.0008242300000000 ] - [ -0.0087095500000000, 0.0060010500000000, 0.0003281600000000 ] - [ -0.0018339200000000, 0.0012218600000000, -0.0000740900000000 ] - [ -0.0043693000000000, 0.0028078200000000, -0.0013174500000000 ] - [ 0.0026082000000000, -0.0034244000000000, 0.0028452900000000 ] - [ -0.0012671800000000, -0.0000447200000000, -0.0003932200000000 ] - [ 0.0002401100000000, -0.0010910700000000, 0.0001849400000000 ] - [ -0.1066341700000000, -0.0443006100000000, -0.0812133500000000 ] - [ -0.0012927800000000, 0.0007610700000000, 0.0229480600000000 ] - [ -0.0003152700000000, 0.0007051300000000, 0.0003108500000000 ] - [ -0.0014539300000000, 0.0006004400000000, -0.0015229900000000 ] - [ 0.0003709100000000, 0.0019493500000000, 0.0000160000000000 ] - [ 0.0004760300000000, -0.0020483900000000, 0.0009030100000000 ] - [ -0.0001887400000000, 0.0007547400000000, 0.0004107000000000 ] - [ 0.0003322200000000, 0.0001149900000000, -0.0000571800000000 ] - [ 0.0003743500000000, 0.0012172000000000, -0.0001024300000000 ] - [ 0.0000912300000000, 0.0002605200000000, -0.0005190500000000 ] - [ 0.0009328000000000, 0.0014266700000000, 0.0000147100000000 ] - [ 0.0159734000000000, 0.0311180900000000, 0.0163401900000000 ] - [ 0.0012018700000000, 0.0001970300000000, -0.0005034400000000 ] - [ 0.0000736000000000, 0.0005262500000000, 0.0007957600000000 ] - [ -0.0079027900000000, -0.0115800100000000, -0.0121499800000000 ] - [ 0.0002818000000000, -0.0011060600000000, 0.0004708300000000 ] - [ 0.0010096900000000, 0.0007182700000000, 0.0010194500000000 ] - [ -0.0005739500000000, -0.0003331900000000, -0.0002587000000000 ] - [ 0.0000904500000000, -0.0057866500000000, 0.0039306900000000 ] - [ -0.0016874200000000, -0.0004779600000000, -0.0005966500000000 ] - [ -0.0007834800000000, 0.0003201900000000, -0.0002991600000000 ] - [ -0.0005974200000000, -0.0004433300000000, -0.0005501300000000 ] - [ 0.0054132300000000, 0.0009550800000000, 0.0001705400000000 ] - [ 0.0004071900000000, -0.0004629100000000, -0.0003330300000000 ] - [ 0.0007613600000000, 0.0004024200000000, 0.0005681700000000 ] - [ 0.0009334000000000, -0.0002721800000000, 0.0009470900000000 ] - [ 0.0015366500000000, -0.0005041800000000, 0.0007897600000000 ] - [ 0.0049358200000000, -0.0037682600000000, 0.0045221400000000 ] - [ -0.0012116700000000, 0.0027576500000000, -0.0013269400000000 ] - [ 0.0006688400000000, -0.0014048200000000, 0.0002343300000000 ] - [ -0.0011712700000000, 0.0012629000000000, 0.0023256200000000 ] - [ 0.0028324000000000, -0.0010685100000000, 0.0004603600000000 ] - [ 0.0000425600000000, 0.0022864600000000, -0.0000681700000000 ] - [ 0.0039141200000000, -0.0005170200000000, -0.0027871200000000 ] - [ -0.0018021400000000, 0.0044683600000000, -0.0013302100000000 ] - [ 0.0014103600000000, 0.0007415500000000, 0.0001672700000000 ] - [ -0.0007673700000000, 0.0009121100000000, -0.0008699000000000 ] - [ -0.0052869900000000, -0.0002810100000000, 0.0005644700000000 ] - [ 0.0012580500000000, -0.0001139600000000, 0.0003996800000000 ] - [ 0.0017542900000000, -0.0026278700000000, 0.0006865100000000 ] - [ 0.0000366400000000, 0.0013628800000000, 0.0003305200000000 ] - [ 0.0027088200000000, -0.0012161700000000, 0.0007390900000000 ] - [ 0.0001989400000000, -0.0004895200000000, 0.0004849800000000 ] - [ 0.0014053400000000, -0.0000914700000000, 0.0001597800000000 ] - [ 0.0129829200000000, -0.0070309000000000, 0.0008704200000000 ] - [ 0.0021354200000000, -0.0006145000000000, 0.0011400300000000 ]- atom: 35 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ -0.0027103900000000, -0.0016741400000000, -0.0008272600000000 ] - [ -0.0012041200000000, 0.0004230400000000, -0.0003480200000000 ] - [ -0.0015556000000000, -0.0015094900000000, -0.0017142500000000 ] - [ -0.0006917700000000, 0.0007975500000000, -0.0002930400000000 ] - [ -0.0012534000000000, 0.0014792800000000, -0.0009137200000000 ] - [ -0.0022208600000000, -0.0001624900000000, -0.0031377400000000 ] - [ 0.0010089700000000, -0.0004773500000000, 0.0004436600000000 ] - [ 0.0017523000000000, 0.0007274800000000, 0.0010116100000000 ] - [ 0.0008863800000000, 0.0002778400000000, 0.0004365300000000 ] - [ 0.0016266400000000, 0.0002585600000000, 0.0011394300000000 ] - [ 0.0014827500000000, 0.0003026400000000, 0.0005994900000000 ] - [ 0.0007134400000000, -0.0004546600000000, 0.0003568600000000 ] - [ -0.0006298700000000, -0.0000793100000000, -0.0002869400000000 ] - [ 0.0015124700000000, -0.0048688300000000, -0.0010821100000000 ] - [ 0.0005112200000000, 0.0007762900000000, 0.0005029100000000 ] - [ 0.0116812000000000, 0.0027149200000000, 0.0042720000000000 ] - [ 0.0082535000000000, -0.0018323600000000, 0.0040113300000000 ] - [ 0.0007493800000000, -0.0017634800000000, -0.0000555700000000 ] - [ -0.0313519900000000, -0.0078648100000000, -0.0183536500000000 ] - [ -0.0002996000000000, 0.0027664800000000, -0.0004436700000000 ] - [ 0.0015625800000000, 0.0020606600000000, 0.0009460400000000 ] - [ -0.0661981800000000, -0.0203042500000000, -0.0302026700000000 ] - [ -0.0017215900000000, 0.0005054400000000, -0.0013689400000000 ] - [ -0.0032543000000000, -0.0041837900000000, 0.0029598000000000 ] - [ -0.0013395100000000, -0.0000442100000000, 0.0002922200000000 ] - [ 0.0004250400000000, 0.0015319000000000, 0.0004478900000000 ] - [ 0.0011542000000000, 0.0038373400000000, -0.0005252100000000 ] - [ 0.0020387100000000, 0.0002123500000000, 0.0008293900000000 ] - [ 0.0087602400000000, -0.0054123000000000, -0.0003301400000000 ] - [ 0.0010520300000000, -0.0016607600000000, 0.0001087500000000 ] - [ 0.0035685200000000, -0.0023995700000000, 0.0013521800000000 ] - [ -0.0018493400000000, 0.0038997100000000, -0.0028910900000000 ] - [ 0.0010266600000000, -0.0000490100000000, 0.0004455100000000 ] - [ 0.0003786800000000, 0.0009422600000000, -0.0005941000000000 ] - [ 0.1078789300000000, 0.0440824400000000, 0.0818579800000000 ] - [ 0.0014602500000000, -0.0010201200000000, -0.0223976300000000 ] - [ 0.0001653900000000, -0.0004375000000000, 0.0002679600000000 ] - [ 0.0010809100000000, -0.0003468700000000, 0.0008973200000000 ] - [ -0.0005720400000000, -0.0020522100000000, -0.0005210100000000 ] - [ -0.0002778500000000, 0.0021451600000000, -0.0004047300000000 ] - [ -0.0003521700000000, -0.0012474200000000, -0.0001127100000000 ] - [ 0.0002808900000000, 0.0000399100000000, -0.0003404200000000 ] - [ -0.0009169100000000, -0.0007338500000000, 0.0003969900000000 ] - [ 0.0000600100000000, 0.0000156600000000, -0.0000610200000000 ] - [ -0.0011376300000000, -0.0013496000000000, -0.0005206200000000 ] - [ -0.0156597500000000, -0.0306658200000000, -0.0162966000000000 ] - [ -0.0018212600000000, -0.0003564400000000, 0.0009009800000000 ] - [ -0.0006875800000000, -0.0003685200000000, -0.0003971400000000 ] - [ 0.0077751300000000, 0.0115842300000000, 0.0121284100000000 ] - [ -0.0000848500000000, 0.0010098500000000, 0.0000306800000000 ] - [ -0.0008674700000000, -0.0010120600000000, -0.0016159000000000 ] - [ 0.0011211200000000, -0.0001644000000000, -0.0000358100000000 ] - [ -0.0002359600000000, 0.0055834300000000, -0.0033851600000000 ] - [ 0.0022510300000000, 0.0009681500000000, 0.0002945100000000 ] - [ 0.0010354600000000, -0.0004168100000000, 0.0002496800000000 ] - [ 0.0009858000000000, 0.0007043500000000, 0.0011897200000000 ] - [ -0.0057059300000000, -0.0010540000000000, -0.0001217000000000 ] - [ 0.0002025900000000, 0.0003047300000000, -0.0000654300000000 ] - [ -0.0011511100000000, -0.0006694000000000, -0.0012097300000000 ] - [ -0.0005540900000000, 0.0000081100000000, -0.0003147100000000 ] - [ -0.0016987600000000, 0.0007927800000000, -0.0002036200000000 ] - [ -0.0053420100000000, 0.0040502800000000, -0.0051763500000000 ] - [ 0.0010261900000000, -0.0028742500000000, 0.0008298400000000 ] - [ -0.0004729400000000, 0.0015105000000000, 0.0002692900000000 ] - [ 0.0006362700000000, -0.0017745400000000, -0.0020575200000000 ] - [ -0.0022108400000000, 0.0012400600000000, -0.0008751800000000 ] - [ -0.0005890400000000, -0.0018184400000000, 0.0003699500000000 ] - [ -0.0038647600000000, 0.0008185600000000, 0.0022540200000000 ] - [ 0.0015997400000000, -0.0044524900000000, 0.0008281300000000 ] - [ -0.0011762600000000, -0.0006604300000000, -0.0002184300000000 ] - [ 0.0001578300000000, -0.0010876100000000, 0.0012856900000000 ] - [ 0.0047366900000000, 0.0004531400000000, -0.0002077500000000 ] - [ -0.0015099900000000, 0.0002010300000000, -0.0003527200000000 ] - [ -0.0015484800000000, 0.0025409600000000, -0.0001794200000000 ] - [ 0.0001128600000000, -0.0016712000000000, -0.0009229500000000 ] - [ -0.0021758300000000, 0.0007347400000000, -0.0010464200000000 ] - [ -0.0003534900000000, 0.0002099800000000, 0.0000952600000000 ] - [ -0.0008761900000000, 0.0005840700000000, -0.0004585700000000 ] - [ -0.0128341400000000, 0.0069882400000000, -0.0009401800000000 ] - [ -0.0017541600000000, 0.0008906700000000, -0.0004944900000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010701200000000, 0.0019865000000000, 0.0001956600000000 ] - [ 0.0001075700000000, -0.0022374800000000, -0.0005678300000000 ] - [ 0.0022799500000000, -0.0002918200000000, -0.0010277700000000 ] - [ 0.0002943500000000, -0.0005525100000000, 0.0001575600000000 ] - [ 0.0001978500000000, -0.0022600800000000, 0.0007606100000000 ] - [ 0.0009157400000000, 0.0023645100000000, 0.0000153600000000 ] - [ -0.0002786300000000, -0.0006561300000000, -0.0000878300000000 ] - [ -0.0009432900000000, -0.0002833100000000, -0.0005891000000000 ] - [ -0.0002164500000000, 0.0000927000000000, -0.0001428800000000 ] - [ -0.0005863600000000, 0.0015668600000000, -0.0005902900000000 ] - [ -0.0007457000000000, 0.0000183200000000, -0.0002601600000000 ] - [ -0.0003576900000000, -0.0012282100000000, -0.0001668300000000 ] - [ -0.0004015500000000, -0.0036678200000000, 0.0001231900000000 ] - [ 0.0094296300000000, 0.0013245700000000, 0.0029045000000000 ] - [ 0.0002311600000000, -0.0025069300000000, -0.0002476100000000 ] - [ -0.0108982700000000, -0.0005264400000000, -0.0035632200000000 ] - [ -0.0015518700000000, 0.0032738800000000, -0.0018654600000000 ] - [ 0.0009694700000000, -0.0015144400000000, -0.0001261200000000 ] - [ -0.0057980600000000, 0.0147928300000000, -0.0002371200000000 ] - [ -0.0011044500000000, -0.0036173300000000, 0.0003259700000000 ] - [ -0.0014220500000000, -0.0013512300000000, -0.0000127500000000 ] - [ 0.0275384400000000, 0.1259527200000000, 0.0968744800000000 ] - [ 0.0008591500000000, -0.0027864800000000, 0.0006631400000000 ] - [ 0.0014168300000000, -0.0007452600000000, 0.0010712800000000 ] - [ 0.0003683900000000, -0.0023592800000000, -0.0004888700000000 ] - [ 0.0002122900000000, -0.0024469600000000, 0.0001465600000000 ] - [ -0.0024147600000000, -0.0060164400000000, -0.0000188300000000 ] - [ -0.0009138200000000, -0.0021439400000000, -0.0002972100000000 ] - [ -0.0046362800000000, 0.0075050700000000, 0.0013898700000000 ] - [ -0.0002712900000000, -0.0006780100000000, 0.0011344200000000 ] - [ 0.0004201900000000, 0.0045601700000000, 0.0009689800000000 ] - [ 0.0000044800000000, 0.0022407800000000, -0.0023193900000000 ] - [ -0.0000286600000000, 0.0012991300000000, -0.0002669800000000 ] - [ -0.0005468900000000, -0.0010019400000000, -0.0001900700000000 ] - [ -0.0448991700000000, -0.1634909100000000, -0.1365721600000000 ] - [ -0.0007514800000000, -0.0094645700000000, -0.0010580000000000 ] - [ -0.0002710700000000, 0.0023210500000000, 0.0009407900000000 ] - [ -0.0006625000000000, 0.0017667000000000, -0.0012962000000000 ] - [ -0.0000262600000000, 0.0026383300000000, -0.0002193800000000 ] - [ -0.0003830700000000, 0.0017920500000000, 0.0001404700000000 ] - [ 0.0003803100000000, 0.0012300200000000, 0.0004121600000000 ] - [ 0.0001500000000000, 0.0010785500000000, -0.0006026600000000 ] - [ 0.0010427900000000, 0.0008313300000000, 0.0001740700000000 ] - [ 0.0001571400000000, 0.0018768900000000, -0.0009617700000000 ] - [ 0.0005776600000000, 0.0013803700000000, -0.0002491600000000 ] - [ 0.0260959400000000, 0.0191229600000000, 0.0175802900000000 ] - [ 0.0010071300000000, -0.0003072900000000, -0.0009197800000000 ] - [ -0.0000588700000000, 0.0010135800000000, 0.0008242600000000 ] - [ -0.0093840800000000, 0.0152791600000000, 0.0216852800000000 ] - [ 0.0002364700000000, 0.0016051900000000, 0.0003212100000000 ] - [ 0.0006707000000000, -0.0012622500000000, 0.0004660500000000 ] - [ -0.0007319100000000, 0.0011712700000000, -0.0004666500000000 ] - [ -0.0041736800000000, -0.0013470400000000, -0.0037720500000000 ] - [ -0.0017886600000000, 0.0007647000000000, -0.0002054200000000 ] - [ -0.0007593900000000, 0.0014869000000000, 0.0000706800000000 ] - [ -0.0003803400000000, 0.0012422400000000, 0.0003374400000000 ] - [ 0.0020173600000000, -0.0009324800000000, -0.0002526700000000 ] - [ -0.0003584500000000, 0.0004502400000000, -0.0006756100000000 ] - [ 0.0003418400000000, 0.0007610900000000, 0.0003010400000000 ] - [ 0.0003314100000000, 0.0006198000000000, 0.0002660700000000 ] - [ 0.0006573200000000, -0.0025981800000000, -0.0002305200000000 ] - [ 0.0037091200000000, -0.0036345100000000, 0.0034840000000000 ] - [ 0.0019422100000000, 0.0009382400000000, -0.0008071600000000 ] - [ -0.0009157600000000, -0.0007470500000000, -0.0004717900000000 ] - [ -0.0002236600000000, -0.0002687900000000, 0.0021898400000000 ] - [ 0.0001385700000000, -0.0016554900000000, 0.0002263500000000 ] - [ 0.0012144300000000, 0.0017575800000000, 0.0000095000000000 ] - [ 0.0003850800000000, -0.0039432000000000, 0.0001592300000000 ] - [ 0.0040757300000000, 0.0043179600000000, 0.0018692200000000 ] - [ 0.0012237200000000, 0.0010196200000000, 0.0001181700000000 ] - [ 0.0001859400000000, 0.0016007200000000, -0.0004848400000000 ] - [ -0.0018635700000000, -0.0012049700000000, 0.0037413700000000 ] - [ 0.0000046800000000, 0.0005974300000000, 0.0001290600000000 ] - [ -0.0024916200000000, -0.0008770600000000, -0.0003278300000000 ] - [ 0.0003265500000000, 0.0034151300000000, 0.0009903900000000 ] - [ 0.0004847700000000, -0.0012730400000000, 0.0000906000000000 ] - [ -0.0000412600000000, 0.0007927300000000, 0.0000194100000000 ] - [ 0.0003404900000000, 0.0002265300000000, -0.0002356700000000 ] - [ 0.0098260200000000, -0.0061138700000000, 0.0008907900000000 ] - [ -0.0005580900000000, -0.0020836700000000, -0.0012936800000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010406200000000, -0.0030550700000000, -0.0000600600000000 ] - [ -0.0001082600000000, 0.0022379200000000, 0.0005657500000000 ] - [ -0.0022834400000000, 0.0010607300000000, 0.0010216400000000 ] - [ -0.0002949400000000, 0.0019364900000000, -0.0001575000000000 ] - [ -0.0001984400000000, 0.0022600400000000, -0.0007590900000000 ] - [ -0.0008909300000000, -0.0037243500000000, -0.0000418400000000 ] - [ 0.0002780700000000, -0.0001273100000000, 0.0000879000000000 ] - [ 0.0009455400000000, 0.0002828300000000, 0.0005907300000000 ] - [ 0.0002159800000000, 0.0006920500000000, 0.0001426600000000 ] - [ 0.0005868200000000, -0.0001854500000000, 0.0005930500000000 ] - [ 0.0007482500000000, -0.0000205500000000, 0.0002608300000000 ] - [ 0.0003586300000000, -0.0001516400000000, 0.0001671400000000 ] - [ 0.0000942200000000, 0.0034261400000000, -0.0004315800000000 ] - [ -0.0097281500000000, -0.0010635700000000, -0.0031977900000000 ] - [ 0.0000780000000000, 0.0022582100000000, 0.0005561600000000 ] - [ 0.0111677700000000, 0.0007861100000000, 0.0038609000000000 ] - [ 0.0013065400000000, -0.0035379100000000, 0.0015937600000000 ] - [ -0.0012868400000000, 0.0017584000000000, -0.0001845600000000 ] - [ 0.0062195400000000, -0.0151224600000000, 0.0005570200000000 ] - [ 0.0014232100000000, 0.0038704900000000, -0.0000150900000000 ] - [ 0.0022150000000000, 0.0009342100000000, -0.0000115900000000 ] - [ -0.0258910200000000, -0.1237951100000000, -0.0914237200000000 ] - [ -0.0008611700000000, 0.0034079500000000, -0.0006659600000000 ] - [ -0.0022062200000000, 0.0003304500000000, -0.0010565200000000 ] - [ -0.0011611800000000, 0.0027882100000000, 0.0005258500000000 ] - [ 0.0005817300000000, 0.0028718100000000, -0.0001831000000000 ] - [ 0.0032179200000000, 0.0055954100000000, -0.0000157100000000 ] - [ 0.0009155400000000, 0.0015276300000000, 0.0002976300000000 ] - [ 0.0046425100000000, -0.0068739600000000, -0.0013964800000000 ] - [ -0.0005236600000000, 0.0002399800000000, -0.0011055800000000 ] - [ -0.0012130100000000, -0.0041493600000000, -0.0009195300000000 ] - [ 0.0007963700000000, -0.0018321900000000, 0.0022974400000000 ] - [ -0.0002185400000000, -0.0013902400000000, 0.0003171600000000 ] - [ 0.0011584400000000, 0.0008411500000000, -0.0002072500000000 ] - [ 0.0425534700000000, 0.1604169300000000, 0.1300079800000000 ] - [ 0.0010210700000000, 0.0091625800000000, 0.0014445400000000 ] - [ 0.0001181400000000, -0.0020403900000000, -0.0003581600000000 ] - [ 0.0002778100000000, -0.0015083400000000, 0.0006638600000000 ] - [ -0.0001729100000000, -0.0027204100000000, -0.0002857900000000 ] - [ 0.0005828700000000, -0.0017148600000000, 0.0003670000000000 ] - [ -0.0009181100000000, -0.0017176300000000, -0.0001132700000000 ] - [ 0.0004613900000000, -0.0009188500000000, 0.0002017600000000 ] - [ -0.0015792800000000, -0.0003464200000000, 0.0001210900000000 ] - [ -0.0000045400000000, -0.0015922300000000, 0.0003786600000000 ] - [ -0.0007779000000000, -0.0012968900000000, -0.0002553700000000 ] - [ -0.0253594200000000, -0.0187579900000000, -0.0173798800000000 ] - [ -0.0016173600000000, 0.0001446400000000, 0.0013099400000000 ] - [ -0.0005529100000000, -0.0008516000000000, -0.0004213400000000 ] - [ 0.0089628900000000, -0.0150061900000000, -0.0212325000000000 ] - [ -0.0000390600000000, -0.0016945500000000, 0.0001824000000000 ] - [ -0.0005254700000000, 0.0009654200000000, -0.0010548400000000 ] - [ 0.0012697400000000, -0.0016600000000000, 0.0001681200000000 ] - [ 0.0040058400000000, 0.0010622900000000, 0.0043462200000000 ] - [ 0.0023231700000000, -0.0002788000000000, -0.0000881600000000 ] - [ 0.0010068800000000, -0.0015777400000000, -0.0001196100000000 ] - [ 0.0007672000000000, -0.0009817100000000, 0.0002984400000000 ] - [ -0.0022851400000000, 0.0008313500000000, 0.0003028900000000 ] - [ 0.0009775900000000, -0.0006102100000000, 0.0002803700000000 ] - [ -0.0007253800000000, -0.0010221100000000, -0.0009359600000000 ] - [ 0.0000508700000000, -0.0008814000000000, 0.0003681200000000 ] - [ -0.0008129900000000, 0.0028732200000000, 0.0008135100000000 ] - [ -0.0040817700000000, 0.0038876700000000, -0.0041058000000000 ] - [ -0.0021533000000000, -0.0010216200000000, 0.0003108200000000 ] - [ 0.0011173400000000, 0.0008509700000000, 0.0009807100000000 ] - [ -0.0003177800000000, -0.0002148400000000, -0.0018951100000000 ] - [ 0.0004672500000000, 0.0018239000000000, -0.0006393700000000 ] - [ -0.0017607900000000, -0.0012672400000000, 0.0002887400000000 ] - [ -0.0002201500000000, 0.0042331200000000, -0.0007496800000000 ] - [ -0.0043160800000000, -0.0042653300000000, -0.0024200000000000 ] - [ -0.0009810200000000, -0.0009306200000000, -0.0001682700000000 ] - [ -0.0008017800000000, -0.0017654900000000, 0.0008858700000000 ] - [ 0.0012560800000000, 0.0013793000000000, -0.0033534200000000 ] - [ -0.0002502400000000, -0.0005081600000000, -0.0000797800000000 ] - [ 0.0026961000000000, 0.0008006800000000, 0.0008305300000000 ] - [ -0.0001771300000000, -0.0037075600000000, -0.0015776000000000 ] - [ 0.0000538500000000, 0.0007904500000000, -0.0003962000000000 ] - [ -0.0001106500000000, -0.0010713600000000, 0.0005625000000000 ] - [ 0.0001983100000000, 0.0002680500000000, -0.0000608900000000 ] - [ -0.0096059600000000, 0.0060235300000000, -0.0009522500000000 ] - [ 0.0009355600000000, 0.0023394100000000, 0.0019265400000000 ]- atom: 35 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ 0.0004380000000000, -0.0003596100000000, 0.0027084300000000 ] - [ 0.0000416000000000, -0.0012823900000000, -0.0006057700000000 ] - [ 0.0025258100000000, -0.0011874300000000, -0.0013696900000000 ] - [ 0.0002448000000000, 0.0004392700000000, 0.0001966000000000 ] - [ 0.0000848600000000, -0.0002958400000000, 0.0005864100000000 ] - [ 0.0020978500000000, 0.0000862000000000, -0.0020846400000000 ] - [ -0.0002410000000000, -0.0003870900000000, -0.0002337800000000 ] - [ -0.0010336800000000, -0.0004244700000000, -0.0006180100000000 ] - [ -0.0002880700000000, 0.0003855600000000, -0.0000103500000000 ] - [ -0.0005237000000000, 0.0009749600000000, -0.0008525800000000 ] - [ -0.0008457300000000, 0.0000407500000000, -0.0003537400000000 ] - [ -0.0003706000000000, -0.0008912000000000, -0.0001489700000000 ] - [ 0.0000277300000000, -0.0008771700000000, 0.0000642100000000 ] - [ 0.0077665000000000, -0.0003849200000000, 0.0035924700000000 ] - [ 0.0000080000000000, -0.0006191100000000, -0.0000904800000000 ] - [ -0.0027348900000000, -0.0009332400000000, -0.0005097300000000 ] - [ -0.0095009100000000, 0.0017079700000000, -0.0072838100000000 ] - [ -0.0001420900000000, 0.0002017400000000, 0.0000259200000000 ] - [ -0.0068918700000000, 0.0055389100000000, 0.0058296700000000 ] - [ 0.0003177700000000, -0.0010911600000000, 0.0003579700000000 ] - [ 0.0004197400000000, -0.0015455600000000, -0.0016738200000000 ] - [ 0.0083601200000000, 0.0782724000000000, 0.1357834000000000 ] - [ 0.0009696800000000, -0.0006721700000000, 0.0004090900000000 ] - [ 0.0011791900000000, 0.0026240000000000, -0.0033205200000000 ] - [ 0.0000966000000000, -0.0009000100000000, 0.0000521700000000 ] - [ 0.0001099900000000, -0.0003119800000000, -0.0000015300000000 ] - [ -0.0008796000000000, -0.0041677600000000, 0.0008006600000000 ] - [ -0.0008056900000000, -0.0008249600000000, -0.0004516300000000 ] - [ -0.0060964600000000, 0.0039490000000000, 0.0033415200000000 ] - [ -0.0012692300000000, 0.0010553500000000, 0.0002083200000000 ] - [ 0.0003930100000000, 0.0018445000000000, 0.0006902900000000 ] - [ 0.0035399400000000, -0.0013069900000000, -0.0065534300000000 ] - [ -0.0005382200000000, 0.0002402500000000, -0.0001390900000000 ] - [ -0.0001896600000000, -0.0006590400000000, 0.0012500000000000 ] - [ -0.0295646900000000, -0.1048236700000000, -0.1904868800000000 ] - [ 0.0214070000000000, 0.0006220500000000, 0.0359489700000000 ] - [ -0.0001900300000000, 0.0009068900000000, 0.0006058500000000 ] - [ -0.0007537200000000, 0.0008207700000000, -0.0007276800000000 ] - [ 0.0001284300000000, 0.0004464000000000, -0.0001732800000000 ] - [ 0.0002273300000000, -0.0011025800000000, 0.0007773100000000 ] - [ 0.0000572400000000, 0.0001501200000000, 0.0001425400000000 ] - [ 0.0002437400000000, 0.0005197600000000, -0.0005662700000000 ] - [ -0.0004352100000000, 0.0003464400000000, 0.0004730300000000 ] - [ 0.0001521400000000, 0.0004274200000000, -0.0004292400000000 ] - [ 0.0002520800000000, 0.0009339200000000, 0.0000586500000000 ] - [ 0.0018700300000000, -0.0008274100000000, -0.0077105100000000 ] - [ 0.0000320800000000, -0.0000638700000000, 0.0005748500000000 ] - [ -0.0001007600000000, 0.0002626900000000, 0.0003697600000000 ] - [ -0.0058359200000000, 0.0252196400000000, 0.0143305200000000 ] - [ 0.0000219800000000, 0.0009907200000000, 0.0003686500000000 ] - [ 0.0009814300000000, 0.0014474900000000, 0.0009310300000000 ] - [ -0.0003356400000000, 0.0004901600000000, -0.0005663500000000 ] - [ 0.0021879700000000, -0.0050020400000000, 0.0015274800000000 ] - [ -0.0012578000000000, -0.0004427900000000, 0.0008037000000000 ] - [ -0.0004135100000000, 0.0005947000000000, 0.0000637400000000 ] - [ -0.0002628200000000, 0.0003891500000000, 0.0000015800000000 ] - [ 0.0047431300000000, 0.0012581300000000, -0.0002530700000000 ] - [ 0.0004420400000000, -0.0003575300000000, -0.0005016900000000 ] - [ 0.0002096500000000, 0.0002049700000000, 0.0001330300000000 ] - [ 0.0004491900000000, -0.0000254400000000, 0.0005695400000000 ] - [ 0.0007539400000000, -0.0001584900000000, -0.0001636400000000 ] - [ 0.0020300500000000, -0.0016624400000000, 0.0007480200000000 ] - [ -0.0021377100000000, 0.0003175100000000, 0.0009644000000000 ] - [ -0.0000443100000000, -0.0014935900000000, 0.0003015700000000 ] - [ -0.0008128500000000, 0.0006714000000000, 0.0030757100000000 ] - [ -0.0014296000000000, -0.0005466300000000, 0.0012605200000000 ] - [ 0.0004990900000000, 0.0018152300000000, -0.0002119100000000 ] - [ -0.0030341900000000, -0.0022481000000000, 0.0008001700000000 ] - [ 0.0013058300000000, 0.0041352700000000, -0.0002725700000000 ] - [ 0.0006714200000000, 0.0004785400000000, 0.0000700500000000 ] - [ -0.0004267800000000, 0.0009119400000000, -0.0008603400000000 ] - [ 0.0011957200000000, 0.0023148800000000, 0.0079364700000000 ] - [ 0.0003221000000000, 0.0001033200000000, 0.0001960200000000 ] - [ -0.0007341500000000, -0.0005081600000000, -0.0004268000000000 ] - [ 0.0001612200000000, 0.0017174500000000, 0.0004944000000000 ] - [ 0.0003652700000000, -0.0007412500000000, 0.0006627300000000 ] - [ 0.0000339400000000, -0.0004930100000000, 0.0005390000000000 ] - [ 0.0008621300000000, -0.0002177700000000, -0.0001848100000000 ] - [ 0.0097754100000000, -0.0050059000000000, 0.0006350500000000 ] - [ 0.0001183500000000, -0.0010150600000000, -0.0014248900000000 ]- atom: 35 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ -0.0004270300000000, -0.0004542800000000, -0.0027045400000000 ] - [ -0.0000467900000000, 0.0012827200000000, 0.0006068600000000 ] - [ -0.0025221600000000, 0.0019726900000000, 0.0013590100000000 ] - [ -0.0002458600000000, 0.0009400100000000, -0.0001970100000000 ] - [ -0.0000889700000000, 0.0003019300000000, -0.0005928800000000 ] - [ -0.0019999500000000, -0.0013891300000000, 0.0019628000000000 ] - [ 0.0002436000000000, -0.0003964400000000, 0.0002334500000000 ] - [ 0.0010349500000000, 0.0004258800000000, 0.0006194600000000 ] - [ 0.0002897000000000, 0.0003993300000000, 0.0000117400000000 ] - [ 0.0005247800000000, 0.0004034100000000, 0.0008518100000000 ] - [ 0.0008450000000000, -0.0000394800000000, 0.0003514600000000 ] - [ 0.0003714900000000, -0.0004872600000000, 0.0001488700000000 ] - [ -0.0003379200000000, 0.0006290200000000, -0.0003746700000000 ] - [ -0.0080628900000000, 0.0006432700000000, -0.0038863100000000 ] - [ 0.0003025000000000, 0.0003733600000000, 0.0004009600000000 ] - [ 0.0031136100000000, 0.0011853100000000, 0.0008407300000000 ] - [ 0.0091534300000000, -0.0019640600000000, 0.0069620000000000 ] - [ -0.0001670000000000, 0.0000514500000000, -0.0003369700000000 ] - [ 0.0072336000000000, -0.0058653100000000, -0.0055502100000000 ] - [ -0.0000079800000000, 0.0013420100000000, -0.0000486700000000 ] - [ 0.0003711400000000, 0.0011243800000000, 0.0016295200000000 ] - [ -0.0061353700000000, -0.0746651100000000, -0.1317706800000000 ] - [ -0.0009702300000000, 0.0012914900000000, -0.0004111400000000 ] - [ -0.0019587800000000, -0.0030436900000000, 0.0033447100000000 ] - [ -0.0008902900000000, 0.0013248200000000, -0.0000159700000000 ] - [ 0.0006822100000000, 0.0007480600000000, -0.0000346500000000 ] - [ 0.0016669500000000, 0.0037418700000000, -0.0008419300000000 ] - [ 0.0008074600000000, 0.0002113900000000, 0.0004524200000000 ] - [ 0.0060923200000000, -0.0033449500000000, -0.0033229400000000 ] - [ 0.0004761200000000, -0.0014721000000000, -0.0001694600000000 ] - [ -0.0011732100000000, -0.0014164600000000, -0.0006706800000000 ] - [ -0.0027392100000000, 0.0017402800000000, 0.0065381100000000 ] - [ 0.0002927400000000, -0.0003307100000000, 0.0001894800000000 ] - [ 0.0007979600000000, 0.0004993000000000, -0.0016479200000000 ] - [ 0.0266982200000000, 0.1001352900000000, 0.1855899700000000 ] - [ -0.0206322100000000, -0.0009000500000000, -0.0347753400000000 ] - [ 0.0000379300000000, -0.0006243900000000, -0.0000235400000000 ] - [ 0.0003712800000000, -0.0005614500000000, 0.0000921700000000 ] - [ -0.0003274400000000, -0.0005492300000000, -0.0003307600000000 ] - [ -0.0000310900000000, 0.0011873100000000, -0.0002734200000000 ] - [ -0.0005954200000000, -0.0006443900000000, 0.0001534000000000 ] - [ 0.0003681000000000, -0.0003590900000000, 0.0001645900000000 ] - [ -0.0001003600000000, 0.0001428600000000, -0.0001681600000000 ] - [ 0.0000003200000000, -0.0001505400000000, -0.0001507000000000 ] - [ -0.0004503800000000, -0.0008461400000000, -0.0005614600000000 ] - [ -0.0017802600000000, 0.0007245400000000, 0.0075108900000000 ] - [ -0.0006501400000000, -0.0000961100000000, -0.0001625900000000 ] - [ -0.0005115400000000, -0.0001045500000000, 0.0000281300000000 ] - [ 0.0055312100000000, -0.0247004600000000, -0.0141400900000000 ] - [ 0.0001758800000000, -0.0010767700000000, 0.0001338500000000 ] - [ -0.0008250100000000, -0.0017139800000000, -0.0015159100000000 ] - [ 0.0008744900000000, -0.0009766400000000, 0.0002663700000000 ] - [ -0.0023445800000000, 0.0047196800000000, -0.0009207100000000 ] - [ 0.0017899500000000, 0.0009344300000000, -0.0010995100000000 ] - [ 0.0006601800000000, -0.0006841300000000, -0.0001130300000000 ] - [ 0.0006461700000000, -0.0001293100000000, 0.0006345500000000 ] - [ -0.0049741100000000, -0.0013366200000000, 0.0003027100000000 ] - [ 0.0001682400000000, 0.0001949600000000, 0.0000969100000000 ] - [ -0.0005941400000000, -0.0004674700000000, -0.0007694200000000 ] - [ -0.0000669600000000, -0.0002364500000000, 0.0000640900000000 ] - [ -0.0009077900000000, 0.0004532900000000, 0.0007448700000000 ] - [ -0.0024305900000000, 0.0019404400000000, -0.0014084800000000 ] - [ 0.0019450500000000, -0.0004153500000000, -0.0014783600000000 ] - [ 0.0002421300000000, 0.0015770600000000, 0.0001981300000000 ] - [ 0.0002666800000000, -0.0011637600000000, -0.0027830500000000 ] - [ 0.0020429900000000, 0.0007063100000000, -0.0016467500000000 ] - [ -0.0010382800000000, -0.0013329800000000, 0.0005114600000000 ] - [ 0.0031871100000000, 0.0025295800000000, -0.0014010900000000 ] - [ -0.0015235000000000, -0.0040602100000000, -0.0002322600000000 ] - [ -0.0004276000000000, -0.0003906800000000, -0.0001198600000000 ] - [ -0.0001819500000000, -0.0010744900000000, 0.0012652800000000 ] - [ -0.0018593000000000, -0.0021760500000000, -0.0076357900000000 ] - [ -0.0005674000000000, -0.0000159700000000, -0.0001478900000000 ] - [ 0.0009244900000000, 0.0004208800000000, 0.0009331500000000 ] - [ -0.0000091200000000, -0.0020043300000000, -0.0010794500000000 ] - [ 0.0001689400000000, 0.0002502400000000, -0.0009531900000000 ] - [ -0.0001862300000000, 0.0002070900000000, 0.0000440700000000 ] - [ -0.0003243400000000, 0.0007015000000000, -0.0001154900000000 ] - [ -0.0095466500000000, 0.0049263900000000, -0.0007063700000000 ] - [ 0.0002611100000000, 0.0012767700000000, 0.0020512900000000 ]- atom: 37 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ 0.0000184100000000, -0.0008337900000000, -0.0000040900000000 ] - [ -0.0013064900000000, 0.0016808400000000, -0.0014027600000000 ] - [ 0.0000663200000000, -0.0000078000000000, 0.0000423800000000 ] - [ -0.0030749700000000, -0.0005761200000000, 0.0002165000000000 ] - [ -0.0011985700000000, 0.0006516300000000, 0.0002668500000000 ] - [ 0.0000611800000000, -0.0004234600000000, 0.0000474300000000 ] - [ -0.0006952200000000, -0.0010475700000000, -0.0001633900000000 ] - [ -0.0001552100000000, 0.0002518000000000, 0.0000727000000000 ] - [ -0.0003932500000000, 0.0001113600000000, -0.0002935000000000 ] - [ -0.0001354300000000, 0.0006898500000000, -0.0000322900000000 ] - [ -0.0001338700000000, 0.0003843000000000, -0.0002319000000000 ] - [ -0.0003389500000000, -0.0004100000000000, -0.0003407800000000 ] - [ 0.0039670800000000, 0.0008293900000000, 0.0046111000000000 ] - [ 0.0032326700000000, -0.0009596600000000, 0.0002506200000000 ] - [ -0.0024321100000000, -0.0001297500000000, -0.0011990600000000 ] - [ -0.0004998100000000, 0.0002822700000000, -0.0001665800000000 ] - [ -0.0005166400000000, -0.0001187700000000, -0.0003015200000000 ] - [ -0.0023544900000000, 0.0000422100000000, -0.0009937900000000 ] - [ 0.0006473400000000, -0.0002713600000000, 0.0002484000000000 ] - [ 0.0108564800000000, -0.0030968900000000, 0.0007010300000000 ] - [ -0.0004647500000000, -0.0000844400000000, -0.0001765100000000 ] - [ 0.0001708200000000, 0.0002105900000000, -0.0000257800000000 ] - [ -0.0012419500000000, 0.0003021700000000, -0.0040392500000000 ] - [ 0.0019822000000000, -0.0005927700000000, 0.0011287500000000 ] - [ 0.0515806200000000, -0.0135271200000000, -0.0124884600000000 ] - [ -0.0011258100000000, -0.0000527000000000, -0.0003973400000000 ] - [ 0.0018701500000000, -0.0003436500000000, 0.0039477900000000 ] - [ -0.0055517900000000, 0.0003181500000000, -0.0026515700000000 ] - [ -0.0003060900000000, 0.0002154200000000, -0.0004197800000000 ] - [ -0.0010705900000000, -0.0004653300000000, -0.0005359200000000 ] - [ -0.0007508600000000, 0.0002143800000000, -0.0000502500000000 ] - [ -0.0004568000000000, 0.0008892300000000, 0.0007889200000000 ] - [ -0.0025903700000000, -0.0005312700000000, 0.0010294500000000 ] - [ -0.0001932000000000, 0.0000176000000000, -0.0002145300000000 ] - [ -0.0004315300000000, -0.0003207600000000, -0.0005523800000000 ] - [ 0.0002046700000000, -0.0002063000000000, 0.0004059300000000 ] - [ -0.0611114200000000, 0.0183849300000000, 0.0326294200000000 ] - [ -0.0000176500000000, 0.0042499500000000, 0.0022800000000000 ] - [ 0.0005785900000000, -0.0000823300000000, -0.0001281800000000 ] - [ -0.0004549600000000, 0.0023136000000000, -0.0000452200000000 ] - [ 0.0009755800000000, -0.0001459800000000, 0.0005346300000000 ] - [ -0.0046259200000000, 0.0004935100000000, -0.0069397800000000 ] - [ 0.0004681900000000, -0.0000671100000000, 0.0004360600000000 ] - [ 0.0006446600000000, 0.0002701700000000, -0.0001550100000000 ] - [ 0.0003472200000000, 0.0000537800000000, -0.0001175400000000 ] - [ 0.0001176800000000, -0.0003492400000000, 0.0001546800000000 ] - [ 0.0000211000000000, -0.0001741400000000, 0.0003787700000000 ] - [ 0.0003646900000000, 0.0003265100000000, 0.0004746800000000 ] - [ -0.0010698000000000, -0.0004641700000000, -0.0002584600000000 ] - [ -0.0061381500000000, 0.0174466100000000, 0.0071977300000000 ] - [ 0.0002669600000000, -0.0002611100000000, -0.0003042200000000 ] - [ 0.0109430000000000, -0.0228332100000000, -0.0232089200000000 ] - [ -0.0006598100000000, -0.0003359400000000, 0.0002001300000000 ] - [ -0.0010677800000000, -0.0003099700000000, -0.0005743100000000 ] - [ 0.0014004100000000, 0.0000632200000000, 0.0014366700000000 ] - [ 0.0011302900000000, 0.0007322100000000, 0.0017551400000000 ] - [ 0.0001545200000000, -0.0000122300000000, 0.0001528100000000 ] - [ 0.0009380900000000, 0.0002861300000000, 0.0000802900000000 ] - [ 0.0014215900000000, 0.0005985200000000, 0.0013416800000000 ] - [ 0.0040271700000000, -0.0004354100000000, -0.0012853900000000 ] - [ 0.0000303200000000, 0.0000932000000000, 0.0003019600000000 ] - [ 0.0000864800000000, 0.0000979100000000, -0.0000647800000000 ] - [ -0.0008359000000000, -0.0022963900000000, -0.0006790400000000 ] - [ 0.0003573700000000, 0.0001619500000000, 0.0003620500000000 ] - [ -0.0001419000000000, -0.0004293300000000, -0.0001076900000000 ] - [ 0.0004363400000000, 0.0000440500000000, -0.0001430900000000 ] - [ -0.0012158800000000, 0.0004496100000000, -0.0003371200000000 ] - [ 0.0004019900000000, 0.0008124900000000, -0.0001633500000000 ] - [ -0.0003105100000000, 0.0007448100000000, -0.0011280100000000 ] - [ 0.0032944400000000, -0.0035808200000000, 0.0010920700000000 ] - [ -0.0015224500000000, 0.0035404900000000, -0.0023848800000000 ] - [ -0.0003220300000000, -0.0001413800000000, -0.0003106000000000 ] - [ 0.0021474000000000, -0.0009032900000000, 0.0002526600000000 ] - [ 0.0002781600000000, -0.0000309200000000, 0.0002807100000000 ] - [ -0.0005585100000000, -0.0016271600000000, -0.0010785400000000 ] - [ 0.0005760000000000, -0.0003301400000000, -0.0000757000000000 ] - [ 0.0003410200000000, -0.0001102700000000, 0.0005479700000000 ] - [ 0.0008194300000000, 0.0003194600000000, 0.0001031500000000 ] - [ 0.0000862400000000, -0.0000473500000000, 0.0000171500000000 ] - [ 0.0001585400000000, 0.0003931100000000, 0.0004029900000000 ]- atom: 37 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ -0.0000189100000000, 0.0000455900000000, 0.0000038800000000 ] - [ 0.0013096200000000, -0.0016714300000000, 0.0014061100000000 ] - [ -0.0000668400000000, 0.0007881100000000, -0.0000426500000000 ] - [ 0.0030634200000000, 0.0019563600000000, -0.0002126900000000 ] - [ 0.0012045000000000, -0.0006486200000000, -0.0002674800000000 ] - [ -0.0000594700000000, -0.0009584700000000, -0.0000454900000000 ] - [ 0.0006842700000000, 0.0002693500000000, 0.0001659200000000 ] - [ 0.0001561500000000, -0.0002560400000000, -0.0000733800000000 ] - [ 0.0003813800000000, 0.0006724200000000, 0.0002809600000000 ] - [ 0.0001331800000000, 0.0006868600000000, 0.0000321100000000 ] - [ 0.0001356100000000, -0.0003899200000000, 0.0002338800000000 ] - [ 0.0003328700000000, -0.0009624900000000, 0.0003361100000000 ] - [ -0.0041909500000000, -0.0010670400000000, -0.0048428700000000 ] - [ -0.0035099200000000, 0.0011414600000000, -0.0005589000000000 ] - [ 0.0027377200000000, -0.0001102100000000, 0.0015103400000000 ] - [ 0.0008088600000000, -0.0000311100000000, 0.0004754500000000 ] - [ 0.0002035800000000, -0.0001389600000000, -0.0000074800000000 ] - [ 0.0020470800000000, 0.0002042200000000, 0.0006842900000000 ] - [ -0.0003315600000000, 0.0000016700000000, 0.0000592200000000 ] - [ -0.0105759900000000, 0.0031473500000000, -0.0003300900000000 ] - [ 0.0012593800000000, -0.0003403500000000, 0.0001388300000000 ] - [ -0.0001616000000000, -0.0008390000000000, 0.0000233200000000 ] - [ 0.0012449100000000, 0.0003187200000000, 0.0040229100000000 ] - [ -0.0027798700000000, 0.0001648000000000, -0.0010786000000000 ] - [ -0.0527461900000000, 0.0144320900000000, 0.0131146800000000 ] - [ 0.0019186800000000, 0.0004887800000000, 0.0003581100000000 ] - [ -0.0010789900000000, -0.0000898200000000, -0.0039875200000000 ] - [ 0.0055786100000000, -0.0009415000000000, 0.0026849000000000 ] - [ 0.0003001600000000, 0.0003867800000000, 0.0004068400000000 ] - [ 0.0002773900000000, 0.0000330800000000, 0.0005711400000000 ] - [ -0.0000438100000000, 0.0002045200000000, 0.0000859400000000 ] - [ 0.0012485300000000, -0.0004810500000000, -0.0008157700000000 ] - [ 0.0023481400000000, 0.0004367200000000, -0.0009771400000000 ] - [ 0.0008073500000000, -0.0001738800000000, -0.0001921600000000 ] - [ 0.0000475300000000, 0.0000635300000000, -0.0000814200000000 ] - [ 0.0001757300000000, -0.0000498400000000, 0.0002264200000000 ] - [ 0.0613053200000000, -0.0182627600000000, -0.0329246900000000 ] - [ -0.0003519200000000, -0.0039582900000000, -0.0028821800000000 ] - [ -0.0007736500000000, -0.0000124800000000, -0.0003734400000000 ] - [ 0.0006450300000000, -0.0022333500000000, 0.0005451200000000 ] - [ -0.0015129800000000, -0.0003470600000000, -0.0002369800000000 ] - [ 0.0051384000000000, -0.0002839100000000, 0.0068032700000000 ] - [ -0.0010060100000000, 0.0005534000000000, -0.0001376700000000 ] - [ -0.0004925800000000, 0.0000073100000000, -0.0004249900000000 ] - [ -0.0005424800000000, 0.0000295400000000, -0.0003845600000000 ] - [ 0.0001240700000000, 0.0004391700000000, -0.0002038900000000 ] - [ -0.0006320200000000, 0.0000138300000000, 0.0000220900000000 ] - [ -0.0009750300000000, -0.0001685200000000, -0.0000729700000000 ] - [ 0.0008102300000000, 0.0005597300000000, 0.0003061400000000 ] - [ 0.0063832200000000, -0.0174945200000000, -0.0066521200000000 ] - [ -0.0001148800000000, -0.0000200400000000, -0.0002782400000000 ] - [ -0.0102680300000000, 0.0220362900000000, 0.0227066200000000 ] - [ 0.0005067800000000, 0.0000605300000000, 0.0003814400000000 ] - [ 0.0016042400000000, 0.0008002500000000, 0.0002675200000000 ] - [ -0.0011451900000000, -0.0001545500000000, -0.0014781600000000 ] - [ -0.0007461000000000, -0.0004691900000000, -0.0011173100000000 ] - [ -0.0003933300000000, -0.0000694200000000, -0.0001022300000000 ] - [ -0.0003247100000000, -0.0004452400000000, -0.0004792000000000 ] - [ -0.0018057100000000, -0.0008684000000000, -0.0019856100000000 ] - [ -0.0037453400000000, 0.0001731400000000, 0.0019571400000000 ] - [ -0.0001823400000000, 0.0001924600000000, 0.0002823500000000 ] - [ -0.0004656600000000, 0.0001652500000000, -0.0005657100000000 ] - [ 0.0006437000000000, 0.0022308500000000, 0.0001803300000000 ] - [ -0.0001596400000000, -0.0000670100000000, 0.0001419400000000 ] - [ -0.0003944500000000, -0.0000486000000000, 0.0004060300000000 ] - [ 0.0001751400000000, 0.0001198800000000, -0.0002599100000000 ] - [ 0.0006752200000000, 0.0000438000000000, 0.0006314000000000 ] - [ -0.0002506300000000, -0.0005094700000000, -0.0004264300000000 ] - [ 0.0001136400000000, -0.0006426600000000, 0.0006243100000000 ] - [ -0.0031026600000000, 0.0037214700000000, -0.0011708300000000 ] - [ 0.0009212800000000, -0.0036859600000000, 0.0027615700000000 ] - [ -0.0002905100000000, 0.0003075400000000, 0.0007122800000000 ] - [ -0.0024069800000000, 0.0010013200000000, -0.0002050000000000 ] - [ -0.0000781900000000, -0.0000519800000000, 0.0002224400000000 ] - [ 0.0006999300000000, 0.0013553300000000, 0.0005151600000000 ] - [ -0.0000379000000000, -0.0001547100000000, -0.0002231100000000 ] - [ -0.0004930300000000, -0.0001719200000000, 0.0000332900000000 ] - [ -0.0002815100000000, 0.0001708400000000, -0.0004008700000000 ] - [ 0.0001560700000000, -0.0000347000000000, -0.0000642900000000 ] - [ 0.0002306300000000, -0.0001198600000000, 0.0002422800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017496300000000, -0.0009018000000000, -0.0001396500000000 ] - [ 0.0023334400000000, -0.0005083100000000, 0.0019090100000000 ] - [ -0.0011235000000000, -0.0004400900000000, -0.0012199000000000 ] - [ -0.0002495300000000, 0.0032217800000000, 0.0005465100000000 ] - [ 0.0020977200000000, -0.0001552000000000, 0.0000844300000000 ] - [ 0.0000968000000000, -0.0018914100000000, 0.0001252200000000 ] - [ -0.0026510100000000, -0.0003386900000000, 0.0000727700000000 ] - [ 0.0008986300000000, -0.0005328600000000, 0.0001652500000000 ] - [ -0.0017577900000000, 0.0006122800000000, -0.0020712300000000 ] - [ -0.0000565900000000, -0.0005164900000000, 0.0001001800000000 ] - [ 0.0011948400000000, -0.0009616900000000, 0.0009258900000000 ] - [ -0.0001060500000000, 0.0008089800000000, 0.0003386600000000 ] - [ 0.0048781100000000, 0.0162526300000000, -0.0092211900000000 ] - [ 0.0045123900000000, -0.0196888200000000, 0.0008484000000000 ] - [ -0.0006630000000000, 0.0019827900000000, 0.0004900000000000 ] - [ -0.0002338100000000, -0.0008791800000000, 0.0001690400000000 ] - [ -0.0008741000000000, -0.0020035800000000, -0.0000733400000000 ] - [ -0.0007492900000000, 0.0007800500000000, -0.0004523400000000 ] - [ 0.0019479800000000, -0.0072468300000000, -0.0007819600000000 ] - [ -0.0099419800000000, 0.0206225000000000, -0.0021179800000000 ] - [ 0.0008829100000000, -0.0008765900000000, -0.0004980500000000 ] - [ 0.0014678700000000, -0.0053081300000000, -0.0013363200000000 ] - [ -0.0015221200000000, 0.0097218000000000, -0.0076672300000000 ] - [ -0.0029626200000000, -0.0033169100000000, 0.0024422700000000 ] - [ -0.0166918400000000, 0.1251607000000000, 0.0824214900000000 ] - [ 0.0008082500000000, 0.0021963000000000, -0.0006215600000000 ] - [ -0.0000343600000000, -0.0022222300000000, 0.0041343100000000 ] - [ 0.0056951000000000, 0.0086955100000000, -0.0032268900000000 ] - [ -0.0003509700000000, -0.0040062900000000, -0.0026980600000000 ] - [ -0.0003068700000000, 0.0000841100000000, -0.0003871600000000 ] - [ -0.0003846700000000, -0.0014293400000000, -0.0004088900000000 ] - [ 0.0090176000000000, -0.0150556600000000, 0.0014678900000000 ] - [ -0.0026501300000000, -0.0044514200000000, 0.0020481200000000 ] - [ 0.0014683300000000, 0.0017911600000000, -0.0012869400000000 ] - [ 0.0003804800000000, 0.0020566700000000, 0.0007942100000000 ] - [ 0.0000728400000000, 0.0016069400000000, -0.0000563900000000 ] - [ 0.0182875800000000, -0.2022132400000000, -0.1236704000000000 ] - [ 0.0055152700000000, -0.0010805000000000, 0.0077201500000000 ] - [ 0.0005427800000000, -0.0006590900000000, 0.0000595000000000 ] - [ -0.0004884600000000, -0.0019000500000000, 0.0007597700000000 ] - [ -0.0009675600000000, -0.0010552100000000, -0.0001313800000000 ] - [ 0.0012782600000000, -0.0086853300000000, 0.0024407100000000 ] - [ -0.0008699300000000, 0.0005089100000000, -0.0000755900000000 ] - [ -0.0000575100000000, -0.0011770300000000, 0.0002562000000000 ] - [ 0.0004864700000000, -0.0004841800000000, 0.0000078000000000 ] - [ -0.0002231900000000, 0.0012859200000000, 0.0000619700000000 ] - [ -0.0002103800000000, 0.0003306500000000, 0.0002492700000000 ] - [ -0.0002183900000000, -0.0007282600000000, -0.0000138600000000 ] - [ -0.0034955300000000, 0.0029201700000000, -0.0003684200000000 ] - [ 0.0099930400000000, 0.0402808200000000, 0.0255319300000000 ] - [ -0.0000459100000000, 0.0007434400000000, -0.0000620600000000 ] - [ -0.0177168000000000, 0.0082573600000000, 0.0204196600000000 ] - [ 0.0001238400000000, 0.0034977200000000, -0.0000492900000000 ] - [ 0.0009474500000000, 0.0022202300000000, -0.0015205300000000 ] - [ 0.0014072700000000, -0.0029736600000000, 0.0004044200000000 ] - [ 0.0010489000000000, -0.0009933300000000, 0.0024673600000000 ] - [ 0.0007767300000000, 0.0016366000000000, 0.0002374200000000 ] - [ 0.0004842000000000, -0.0003885100000000, -0.0000643100000000 ] - [ -0.0008339700000000, -0.0028735400000000, -0.0009500100000000 ] - [ 0.0008682900000000, -0.0042405700000000, 0.0032734000000000 ] - [ -0.0001274600000000, 0.0012416600000000, 0.0007009600000000 ] - [ 0.0001546700000000, 0.0010675500000000, 0.0002271800000000 ] - [ 0.0029480300000000, 0.0216178000000000, 0.0004541100000000 ] - [ 0.0006783400000000, 0.0006465500000000, 0.0004915700000000 ] - [ -0.0019682700000000, 0.0038803000000000, 0.0002284000000000 ] - [ 0.0003818400000000, 0.0007541900000000, -0.0003590900000000 ] - [ -0.0004954100000000, 0.0010864600000000, -0.0025073900000000 ] - [ -0.0005765500000000, 0.0102034700000000, -0.0037679600000000 ] - [ 0.0000234700000000, 0.0031479900000000, -0.0009985900000000 ] - [ -0.0085005300000000, -0.0029069800000000, -0.0014379200000000 ] - [ 0.0015274200000000, 0.0011580200000000, -0.0047310300000000 ] - [ -0.0014890200000000, 0.0039110900000000, 0.0029187100000000 ] - [ -0.0015240700000000, -0.0013891500000000, 0.0007088200000000 ] - [ 0.0006909500000000, 0.0006497700000000, 0.0004549100000000 ] - [ -0.0014450500000000, -0.0055731100000000, 0.0024542000000000 ] - [ -0.0000227100000000, 0.0004140700000000, -0.0002700000000000 ] - [ -0.0001069100000000, -0.0009274800000000, 0.0004099600000000 ] - [ 0.0000150100000000, 0.0001985700000000, -0.0002206200000000 ] - [ -0.0011867100000000, 0.0020346700000000, 0.0003740200000000 ] - [ 0.0016971000000000, 0.0036925300000000, 0.0030674700000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017347300000000, 0.0001191100000000, 0.0001377300000000 ] - [ -0.0023239400000000, 0.0004934100000000, -0.0019000400000000 ] - [ 0.0011113500000000, 0.0012224900000000, 0.0012082900000000 ] - [ 0.0002675700000000, -0.0018198300000000, -0.0005429900000000 ] - [ -0.0020831800000000, 0.0001461800000000, -0.0000836100000000 ] - [ -0.0000993400000000, 0.0005021800000000, -0.0001264900000000 ] - [ 0.0026466000000000, -0.0004577900000000, -0.0000782800000000 ] - [ -0.0008874700000000, 0.0005361900000000, -0.0001632300000000 ] - [ 0.0017432300000000, 0.0001542000000000, 0.0020667100000000 ] - [ 0.0000611900000000, 0.0018894100000000, -0.0000985500000000 ] - [ -0.0011798700000000, 0.0009615700000000, -0.0009147100000000 ] - [ 0.0000917700000000, -0.0021653000000000, -0.0003445500000000 ] - [ -0.0051486700000000, -0.0163237700000000, 0.0089011900000000 ] - [ -0.0048440200000000, 0.0198961600000000, -0.0011686900000000 ] - [ 0.0009673200000000, -0.0022302300000000, -0.0001813000000000 ] - [ 0.0005435300000000, 0.0011143100000000, 0.0001428600000000 ] - [ 0.0005598100000000, 0.0017468900000000, -0.0002368700000000 ] - [ 0.0004275800000000, -0.0005146800000000, 0.0001403600000000 ] - [ -0.0016297000000000, 0.0069554900000000, 0.0010841400000000 ] - [ 0.0100066200000000, -0.0182296400000000, 0.0024445900000000 ] - [ -0.0000864000000000, 0.0004365800000000, 0.0004604300000000 ] - [ -0.0014733500000000, 0.0046627900000000, 0.0013281000000000 ] - [ 0.0015433200000000, -0.0089835800000000, 0.0076093100000000 ] - [ 0.0021861000000000, 0.0028321900000000, -0.0024057200000000 ] - [ 0.0169469300000000, -0.1281333000000000, -0.0882613300000000 ] - [ -0.0000094100000000, -0.0017697700000000, 0.0005787600000000 ] - [ 0.0008325700000000, 0.0018081100000000, -0.0041473900000000 ] - [ -0.0057057800000000, -0.0092180700000000, 0.0031672000000000 ] - [ 0.0003599100000000, 0.0046015900000000, 0.0027012600000000 ] - [ -0.0004902200000000, -0.0004969600000000, 0.0004199500000000 ] - [ -0.0004062300000000, 0.0018521100000000, 0.0004409700000000 ] - [ -0.0081775000000000, 0.0153736500000000, -0.0015017100000000 ] - [ 0.0023602800000000, 0.0043037900000000, -0.0020078100000000 ] - [ -0.0008599400000000, -0.0019312500000000, 0.0008976900000000 ] - [ -0.0007546200000000, -0.0023041000000000, -0.0014206600000000 ] - [ 0.0003155200000000, -0.0018614300000000, 0.0006930000000000 ] - [ -0.0192953100000000, 0.2037926200000000, 0.1305263000000000 ] - [ -0.0057985100000000, 0.0013292200000000, -0.0082513700000000 ] - [ -0.0007396100000000, 0.0005763200000000, -0.0005605400000000 ] - [ 0.0006735400000000, 0.0020354000000000, -0.0002437800000000 ] - [ 0.0004242600000000, 0.0005668600000000, 0.0004293500000000 ] - [ -0.0006531300000000, 0.0089192800000000, -0.0025854600000000 ] - [ 0.0003284700000000, -0.0000149400000000, 0.0003714400000000 ] - [ 0.0002094900000000, 0.0014521200000000, -0.0008364400000000 ] - [ -0.0006814900000000, 0.0005788200000000, -0.0005109100000000 ] - [ 0.0004746900000000, -0.0011858900000000, -0.0001121300000000 ] - [ -0.0004032600000000, -0.0004853800000000, 0.0001479600000000 ] - [ -0.0003896800000000, 0.0008886800000000, 0.0004176500000000 ] - [ 0.0032521400000000, -0.0028156100000000, 0.0004209000000000 ] - [ -0.0101095100000000, -0.0409114900000000, -0.0255211100000000 ] - [ 0.0001971700000000, -0.0010174000000000, -0.0005176200000000 ] - [ 0.0184363600000000, -0.0086611100000000, -0.0209181300000000 ] - [ -0.0002754400000000, -0.0037460200000000, 0.0006228200000000 ] - [ -0.0004115500000000, -0.0017163100000000, 0.0012273400000000 ] - [ -0.0011645100000000, 0.0028582300000000, -0.0004547100000000 ] - [ -0.0006658600000000, 0.0012345900000000, -0.0018145600000000 ] - [ -0.0010252000000000, -0.0017212000000000, -0.0001906800000000 ] - [ 0.0001293400000000, 0.0002210100000000, -0.0003381900000000 ] - [ 0.0004583000000000, 0.0025984500000000, 0.0003249900000000 ] - [ -0.0004462400000000, 0.0039365600000000, -0.0026048000000000 ] - [ -0.0000252900000000, -0.0009537400000000, -0.0001170400000000 ] - [ -0.0005409800000000, -0.0007962600000000, -0.0008672900000000 ] - [ -0.0030568700000000, -0.0214852700000000, -0.0009545400000000 ] - [ -0.0004735200000000, -0.0005616300000000, 0.0000137300000000 ] - [ 0.0014102900000000, -0.0043262700000000, 0.0000746000000000 ] - [ 0.0002310300000000, -0.0005907300000000, -0.0000412300000000 ] - [ -0.0000485800000000, -0.0006008400000000, 0.0027821400000000 ] - [ 0.0007208300000000, -0.0098701100000000, 0.0031550900000000 ] - [ -0.0002269500000000, -0.0030488000000000, 0.0004982600000000 ] - [ 0.0086785200000000, 0.0029380900000000, 0.0013705300000000 ] - [ -0.0021024000000000, -0.0013119600000000, 0.0050816000000000 ] - [ 0.0008709400000000, -0.0037226900000000, -0.0024902700000000 ] - [ 0.0012834700000000, 0.0014548500000000, -0.0006483800000000 ] - [ -0.0004885100000000, -0.0007424400000000, 0.0000503300000000 ] - [ 0.0015572300000000, 0.0052618500000000, -0.0029817800000000 ] - [ 0.0005583200000000, -0.0009017100000000, -0.0000291000000000 ] - [ -0.0000445700000000, 0.0006357400000000, 0.0001759600000000 ] - [ 0.0005224900000000, 0.0002828800000000, -0.0000788100000000 ] - [ 0.0014206300000000, -0.0021125800000000, -0.0004252500000000 ] - [ -0.0013168500000000, -0.0034299200000000, -0.0024354800000000 ]- atom: 37 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ -0.0002486300000000, -0.0004969600000000, 0.0001070300000000 ] - [ 0.0004214500000000, 0.0000834400000000, 0.0016705800000000 ] - [ -0.0001986500000000, -0.0000299200000000, -0.0003011200000000 ] - [ 0.0017596600000000, 0.0020243100000000, 0.0004246200000000 ] - [ 0.0014260600000000, 0.0001337800000000, -0.0007046700000000 ] - [ 0.0000100200000000, -0.0010374900000000, 0.0000439500000000 ] - [ -0.0006115700000000, -0.0000512000000000, 0.0002971400000000 ] - [ 0.0002335000000000, -0.0002685100000000, 0.0000000500000000 ] - [ -0.0008271400000000, 0.0000780300000000, -0.0009292900000000 ] - [ -0.0000355200000000, 0.0003913300000000, 0.0000407900000000 ] - [ 0.0003011900000000, -0.0003564600000000, 0.0002883200000000 ] - [ -0.0006242900000000, 0.0001429400000000, -0.0004582600000000 ] - [ 0.0201837300000000, 0.0028055700000000, -0.0128723800000000 ] - [ -0.0004014300000000, -0.0069949500000000, 0.0004347500000000 ] - [ -0.0003119700000000, 0.0008444700000000, 0.0004302800000000 ] - [ 0.0002737500000000, -0.0001056200000000, 0.0002189500000000 ] - [ -0.0002845300000000, -0.0008171600000000, -0.0000318500000000 ] - [ -0.0002362000000000, 0.0001555000000000, -0.0005192600000000 ] - [ 0.0005095100000000, -0.0017716500000000, -0.0002160900000000 ] - [ -0.0063150400000000, -0.0053395300000000, 0.0077212700000000 ] - [ 0.0007820000000000, -0.0003078800000000, -0.0001151700000000 ] - [ 0.0008319600000000, -0.0021135100000000, -0.0004241500000000 ] - [ -0.0041174600000000, 0.0002699700000000, -0.0022788800000000 ] - [ -0.0024057300000000, 0.0012474500000000, 0.0001954100000000 ] - [ -0.0465991100000000, 0.0874389400000000, 0.1355203900000000 ] - [ 0.0009463100000000, 0.0011452600000000, -0.0003660100000000 ] - [ -0.0007484000000000, -0.0009721600000000, -0.0056287400000000 ] - [ 0.0022602800000000, -0.0006671500000000, 0.0027534600000000 ] - [ -0.0001406600000000, -0.0009635500000000, -0.0008931600000000 ] - [ -0.0004551100000000, -0.0003723100000000, 0.0000792000000000 ] - [ -0.0004066400000000, -0.0004570400000000, -0.0000917800000000 ] - [ 0.0022121000000000, -0.0036158000000000, 0.0006613000000000 ] - [ 0.0020538600000000, 0.0004558300000000, 0.0033734800000000 ] - [ 0.0010764600000000, -0.0001440100000000, -0.0015246800000000 ] - [ -0.0000743000000000, 0.0005371200000000, 0.0001046000000000 ] - [ -0.0000237200000000, 0.0005100800000000, 0.0000437200000000 ] - [ 0.0560218800000000, -0.1191554500000000, -0.2123365300000000 ] - [ 0.0030550600000000, 0.0021017000000000, 0.0013257300000000 ] - [ -0.0000664600000000, -0.0003997900000000, -0.0001157500000000 ] - [ -0.0007705600000000, -0.0053600100000000, -0.0000926800000000 ] - [ -0.0008444400000000, -0.0006075200000000, -0.0000538400000000 ] - [ -0.0127502200000000, 0.0072112500000000, 0.0595672100000000 ] - [ -0.0006485800000000, 0.0003247800000000, 0.0000231200000000 ] - [ -0.0000418600000000, -0.0004092200000000, 0.0000309700000000 ] - [ 0.0000387000000000, -0.0003387000000000, -0.0002283000000000 ] - [ -0.0001815300000000, 0.0004855600000000, -0.0000336700000000 ] - [ -0.0003567800000000, 0.0000214900000000, 0.0002070600000000 ] - [ -0.0002983400000000, -0.0002402700000000, 0.0000878400000000 ] - [ -0.0011782300000000, 0.0013062900000000, -0.0001683700000000 ] - [ 0.0052858600000000, 0.0085899200000000, -0.0001910900000000 ] - [ -0.0000161500000000, 0.0001146000000000, -0.0002593300000000 ] - [ -0.0160490900000000, 0.0227626700000000, 0.0177861600000000 ] - [ 0.0000859000000000, 0.0002342500000000, 0.0009723800000000 ] - [ 0.0005545100000000, -0.0002527100000000, -0.0002492000000000 ] - [ 0.0017266800000000, -0.0009907400000000, -0.0003369100000000 ] - [ 0.0009909000000000, 0.0005775100000000, 0.0014862400000000 ] - [ 0.0001806800000000, 0.0004762800000000, 0.0000928200000000 ] - [ 0.0002194700000000, -0.0001823700000000, -0.0001750300000000 ] - [ -0.0004177400000000, -0.0009093200000000, -0.0012700200000000 ] - [ -0.0037709900000000, -0.0003966300000000, 0.0009976100000000 ] - [ -0.0001122700000000, 0.0005325500000000, 0.0004439900000000 ] - [ -0.0001310100000000, 0.0003887800000000, -0.0000913800000000 ] - [ 0.0006871500000000, 0.0055161000000000, 0.0003189300000000 ] - [ 0.0002722500000000, 0.0004030100000000, 0.0002694000000000 ] - [ -0.0005459000000000, 0.0008843300000000, 0.0002034400000000 ] - [ 0.0003081100000000, 0.0003355200000000, -0.0002947800000000 ] - [ 0.0000548700000000, 0.0003606000000000, 0.0001134600000000 ] - [ 0.0000663100000000, 0.0030017600000000, -0.0012557800000000 ] - [ -0.0001043700000000, 0.0003533800000000, 0.0008670500000000 ] - [ -0.0013605600000000, -0.0000042400000000, -0.0014612200000000 ] - [ 0.0004361000000000, -0.0047093000000000, 0.0021992000000000 ] - [ -0.0006115600000000, 0.0010410500000000, 0.0008815100000000 ] - [ -0.0008034200000000, 0.0004271100000000, -0.0001757500000000 ] - [ 0.0002489900000000, 0.0003668100000000, 0.0003203300000000 ] - [ -0.0003942900000000, 0.0030104800000000, 0.0021816300000000 ] - [ 0.0001748800000000, 0.0000357200000000, -0.0002011100000000 ] - [ -0.0000181300000000, -0.0002587300000000, 0.0002209500000000 ] - [ 0.0002424700000000, 0.0002632100000000, -0.0001415100000000 ] - [ -0.0001669800000000, 0.0005188200000000, 0.0001448300000000 ] - [ 0.0007729300000000, 0.0011882900000000, 0.0013365400000000 ]- atom: 37 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ 0.0002575300000000, -0.0002886300000000, -0.0001078000000000 ] - [ -0.0004158900000000, -0.0000913000000000, -0.0016688800000000 ] - [ 0.0002040100000000, 0.0008142100000000, 0.0003088600000000 ] - [ -0.0017423700000000, -0.0006497000000000, -0.0004425400000000 ] - [ -0.0014353700000000, -0.0001265400000000, 0.0007008300000000 ] - [ -0.0000093000000000, -0.0003379000000000, -0.0000413700000000 ] - [ 0.0006074400000000, -0.0007288400000000, -0.0002887300000000 ] - [ -0.0002375200000000, 0.0002649300000000, 0.0000014800000000 ] - [ 0.0008380200000000, 0.0007171200000000, 0.0009256300000000 ] - [ 0.0000326700000000, 0.0009923100000000, -0.0000405700000000 ] - [ -0.0003057300000000, 0.0003561400000000, -0.0002941200000000 ] - [ 0.0006365000000000, -0.0015343900000000, 0.0004533400000000 ] - [ -0.0208149700000000, -0.0032066200000000, 0.0131927500000000 ] - [ 0.0001154000000000, 0.0072384900000000, -0.0007423900000000 ] - [ 0.0006305300000000, -0.0010963200000000, -0.0001192800000000 ] - [ 0.0000388100000000, 0.0003633800000000, 0.0000910800000000 ] - [ -0.0000246600000000, 0.0005682700000000, -0.0002772100000000 ] - [ -0.0000692800000000, 0.0000880100000000, 0.0002092300000000 ] - [ -0.0002005900000000, 0.0015348300000000, 0.0005276100000000 ] - [ 0.0065904100000000, 0.0055847900000000, -0.0072699000000000 ] - [ 0.0000110800000000, -0.0001123600000000, 0.0000807400000000 ] - [ -0.0008249800000000, 0.0015066400000000, 0.0004245700000000 ] - [ 0.0040644900000000, 0.0002709400000000, 0.0023556800000000 ] - [ 0.0015841900000000, -0.0016190700000000, -0.0001474400000000 ] - [ 0.0465815000000000, -0.0942317600000000, -0.1428590000000000 ] - [ -0.0001514800000000, -0.0007183700000000, 0.0003331000000000 ] - [ 0.0015333100000000, 0.0005065300000000, 0.0055301100000000 ] - [ -0.0023021000000000, -0.0000362500000000, -0.0026671300000000 ] - [ 0.0001360200000000, 0.0015872700000000, 0.0008853400000000 ] - [ -0.0003361200000000, -0.0000604700000000, -0.0000406200000000 ] - [ -0.0003886600000000, 0.0008833900000000, 0.0001304000000000 ] - [ -0.0014650900000000, 0.0041051700000000, -0.0006821300000000 ] - [ -0.0022133500000000, -0.0005058700000000, -0.0032720600000000 ] - [ -0.0004576600000000, -0.0000352500000000, 0.0011032400000000 ] - [ -0.0003127800000000, -0.0008047300000000, -0.0007414600000000 ] - [ 0.0004032200000000, -0.0007740000000000, 0.0005906300000000 ] - [ -0.0565378300000000, 0.1272808100000000, 0.2199343800000000 ] - [ -0.0034306700000000, -0.0018174800000000, -0.0020288000000000 ] - [ -0.0001337300000000, 0.0003068000000000, -0.0003886000000000 ] - [ 0.0009718800000000, 0.0053581000000000, 0.0005730300000000 ] - [ 0.0003068700000000, 0.0001191700000000, 0.0003538300000000 ] - [ 0.0130771400000000, -0.0071696900000000, -0.0605328400000000 ] - [ 0.0001137200000000, 0.0001595300000000, 0.0002756200000000 ] - [ 0.0001945300000000, 0.0006942100000000, -0.0006143100000000 ] - [ -0.0002384900000000, 0.0004248700000000, -0.0002744400000000 ] - [ 0.0004226000000000, -0.0004032500000000, -0.0000141100000000 ] - [ -0.0002545100000000, -0.0001844000000000, 0.0001937600000000 ] - [ -0.0003169200000000, 0.0004014000000000, 0.0003136500000000 ] - [ 0.0009240800000000, -0.0012240800000000, 0.0002172300000000 ] - [ -0.0050993400000000, -0.0085445100000000, 0.0008440200000000 ] - [ 0.0001685900000000, -0.0004010900000000, -0.0003246300000000 ] - [ 0.0168082800000000, -0.0236575600000000, -0.0181076100000000 ] - [ -0.0002363900000000, -0.0005435900000000, -0.0003790200000000 ] - [ -0.0000081800000000, 0.0007211300000000, -0.0000588200000000 ] - [ -0.0014778500000000, 0.0009107700000000, 0.0002707000000000 ] - [ -0.0006004700000000, -0.0002982500000000, -0.0008609000000000 ] - [ -0.0004228100000000, -0.0005655400000000, -0.0000412000000000 ] - [ 0.0003903200000000, 0.0000230800000000, -0.0002253400000000 ] - [ 0.0000365500000000, 0.0006568400000000, 0.0006208600000000 ] - [ 0.0040816300000000, 0.0001722400000000, -0.0004463000000000 ] - [ -0.0000395400000000, -0.0002522900000000, 0.0001389600000000 ] - [ -0.0002509200000000, -0.0001333600000000, -0.0005396600000000 ] - [ -0.0009112900000000, -0.0057073600000000, -0.0008187200000000 ] - [ -0.0000782700000000, -0.0003103200000000, 0.0002334800000000 ] - [ 0.0000219900000000, -0.0013905700000000, 0.0000911500000000 ] - [ 0.0003028400000000, -0.0001747900000000, -0.0001075700000000 ] - [ -0.0006018900000000, 0.0001419600000000, 0.0002059000000000 ] - [ 0.0000955900000000, -0.0027309900000000, 0.0006852800000000 ] - [ -0.0000854400000000, -0.0002513000000000, -0.0013632300000000 ] - [ 0.0016706000000000, 0.0001071800000000, 0.0014093400000000 ] - [ -0.0010232900000000, 0.0045642800000000, -0.0017727900000000 ] - [ 0.0000050100000000, -0.0008956900000000, -0.0004988500000000 ] - [ 0.0005604300000000, -0.0003186600000000, 0.0002107600000000 ] - [ -0.0000520800000000, -0.0004527000000000, 0.0001820400000000 ] - [ 0.0005391400000000, -0.0031843800000000, -0.0027150000000000 ] - [ 0.0003653100000000, -0.0005233600000000, -0.0000976400000000 ] - [ -0.0001343400000000, -0.0000201700000000, 0.0003603500000000 ] - [ 0.0002937400000000, 0.0002278700000000, -0.0001559300000000 ] - [ 0.0004149500000000, -0.0006103000000000, -0.0001920800000000 ] - [ -0.0003887500000000, -0.0009286500000000, -0.0006979400000000 ]- atom: 39 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ -0.0003940800000000, -0.0000639700000000, -0.0001189900000000 ] - [ -0.0023068400000000, -0.0012924500000000, 0.0003842900000000 ] - [ -0.0003037200000000, 0.0006399500000000, -0.0002013000000000 ] - [ -0.0016438300000000, 0.0021048900000000, -0.0009262900000000 ] - [ -0.0012767600000000, -0.0011521600000000, -0.0020539400000000 ] - [ -0.0002032700000000, -0.0008345800000000, -0.0001199300000000 ] - [ 0.0060245200000000, -0.0017625300000000, -0.0014857500000000 ] - [ 0.0003449700000000, 0.0001940700000000, 0.0001467200000000 ] - [ 0.0008725700000000, -0.0000258800000000, 0.0002602300000000 ] - [ -0.0000103100000000, 0.0016965400000000, 0.0000817300000000 ] - [ 0.0002518500000000, 0.0001881600000000, 0.0001385200000000 ] - [ 0.0007424500000000, -0.0012969600000000, 0.0001689700000000 ] - [ -0.0036121900000000, -0.0017279000000000, -0.0018016900000000 ] - [ -0.0026582400000000, 0.0011538300000000, -0.0008429600000000 ] - [ 0.0044130600000000, -0.0026134000000000, 0.0098443800000000 ] - [ 0.0203583800000000, 0.0179222300000000, 0.0019564900000000 ] - [ 0.0005804400000000, 0.0013810700000000, 0.0007096800000000 ] - [ 0.0009199900000000, 0.0038093200000000, -0.0001983300000000 ] - [ -0.0009099400000000, 0.0007554400000000, -0.0002174600000000 ] - [ -0.0013063800000000, -0.0001561300000000, -0.0002942300000000 ] - [ 0.0036292900000000, -0.0003296400000000, 0.0054586300000000 ] - [ -0.0008943800000000, -0.0005966500000000, -0.0003596300000000 ] - [ -0.0021770400000000, 0.0012455400000000, -0.0009701600000000 ] - [ -0.0027887600000000, 0.0006704900000000, -0.0010559200000000 ] - [ -0.0032154600000000, -0.0011856300000000, -0.0007115400000000 ] - [ 0.1716077800000000, -0.1229211600000000, -0.0177825200000000 ] - [ 0.0002919900000000, -0.0001570200000000, -0.0008088800000000 ] - [ 0.0006550500000000, -0.0046206300000000, 0.0013468200000000 ] - [ -0.0003069900000000, 0.0026805800000000, -0.0013999600000000 ] - [ -0.0002975700000000, 0.0014079400000000, 0.0010352100000000 ] - [ 0.0011003700000000, 0.0008461400000000, -0.0022144700000000 ] - [ 0.0000900200000000, 0.0008862700000000, -0.0003750700000000 ] - [ 0.0017099100000000, 0.0002055100000000, 0.0008168800000000 ] - [ 0.0015102800000000, -0.0005081900000000, 0.0003146400000000 ] - [ 0.0002848900000000, -0.0000537100000000, 0.0001563900000000 ] - [ 0.0003792600000000, -0.0002682300000000, 0.0003195500000000 ] - [ 0.0005992400000000, 0.0007873200000000, 0.0006439900000000 ] - [ 0.0008433500000000, -0.0005453700000000, 0.0005535200000000 ] - [ -0.2167557900000000, 0.1453732500000000, 0.0211508200000000 ] - [ 0.0022226000000000, -0.0000422200000000, 0.0011410900000000 ] - [ 0.0345670600000000, -0.0201334500000000, -0.0057195600000000 ] - [ 0.0012087900000000, 0.0005390000000000, 0.0001684000000000 ] - [ -0.0026834100000000, 0.0015469400000000, -0.0004889900000000 ] - [ -0.0061097500000000, -0.0100386500000000, 0.0025431500000000 ] - [ -0.0017477300000000, 0.0008931000000000, -0.0040932000000000 ] - [ -0.0000045100000000, 0.0004433300000000, -0.0001256800000000 ] - [ -0.0026760400000000, -0.0036347000000000, -0.0024239800000000 ] - [ -0.0076139700000000, -0.0060496800000000, -0.0035874400000000 ] - [ 0.0008130400000000, 0.0001323200000000, 0.0003420400000000 ] - [ 0.0027182900000000, 0.0007307200000000, 0.0007279600000000 ] - [ -0.0004682900000000, -0.0007216900000000, -0.0015186300000000 ] - [ 0.0024803500000000, -0.0001224900000000, 0.0004661400000000 ] - [ 0.0003685300000000, -0.0007307700000000, 0.0006530600000000 ] - [ 0.0020317300000000, 0.0005879000000000, 0.0003875800000000 ] - [ 0.0009952700000000, -0.0009614300000000, -0.0008931900000000 ] - [ 0.0005756700000000, -0.0003494100000000, 0.0006454700000000 ] - [ -0.0013084700000000, -0.0014395300000000, 0.0003122400000000 ] - [ 0.0000739800000000, -0.0011671100000000, -0.0006681100000000 ] - [ -0.0013017700000000, 0.0019242700000000, -0.0030865300000000 ] - [ 0.0018487800000000, 0.0024762400000000, 0.0001670000000000 ] - [ -0.0008246500000000, 0.0031674100000000, 0.0008348000000000 ] - [ -0.0019059800000000, -0.0040809800000000, 0.0004523200000000 ] - [ 0.0002668700000000, -0.0003653400000000, -0.0001492100000000 ] - [ 0.0002020800000000, -0.0009123700000000, 0.0001040400000000 ] - [ -0.0001548700000000, -0.0004962300000000, 0.0001937000000000 ] - [ 0.0000824000000000, -0.0004838600000000, 0.0003306200000000 ] - [ -0.0001672500000000, 0.0001171100000000, 0.0003025200000000 ] - [ 0.0002536900000000, -0.0004516500000000, -0.0000425900000000 ] - [ 0.0001618900000000, -0.0002567200000000, -0.0000480600000000 ] - [ 0.0005097600000000, 0.0010148700000000, -0.0003270100000000 ] - [ 0.0002788900000000, -0.0003282300000000, 0.0005939700000000 ] - [ -0.0000500700000000, -0.0001153500000000, 0.0002368700000000 ] - [ -0.0020748500000000, 0.0013603300000000, -0.0001808500000000 ] - [ 0.0004177200000000, -0.0011880900000000, 0.0008885400000000 ] - [ 0.0003337200000000, 0.0004392900000000, 0.0000227500000000 ] - [ -0.0006114500000000, -0.0005790800000000, 0.0001202200000000 ] - [ -0.0002893900000000, -0.0002625900000000, 0.0001832300000000 ] - [ -0.0003101100000000, -0.0003003200000000, -0.0006190200000000 ] - [ 0.0009832900000000, -0.0011034200000000, 0.0001866200000000 ] - [ 0.0007600700000000, -0.0008938200000000, 0.0004192400000000 ]- atom: 39 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ 0.0003896800000000, -0.0007230300000000, 0.0001173600000000 ] - [ 0.0023171400000000, 0.0013051200000000, -0.0003924300000000 ] - [ 0.0002995400000000, 0.0001427500000000, 0.0001988600000000 ] - [ 0.0016440400000000, -0.0007372200000000, 0.0009306400000000 ] - [ 0.0012716700000000, 0.0011635800000000, 0.0020643000000000 ] - [ 0.0001977900000000, -0.0005432400000000, 0.0001154100000000 ] - [ -0.0055515500000000, 0.0008752300000000, 0.0013733100000000 ] - [ -0.0003408700000000, -0.0001951200000000, -0.0001448700000000 ] - [ -0.0008386000000000, 0.0008069900000000, -0.0001793400000000 ] - [ 0.0000150100000000, -0.0003092600000000, -0.0000794600000000 ] - [ -0.0002480600000000, -0.0001892500000000, -0.0001368100000000 ] - [ -0.0007324800000000, -0.0000845800000000, -0.0001650800000000 ] - [ 0.0032905400000000, 0.0014669000000000, 0.0014864400000000 ] - [ 0.0023325600000000, -0.0008843500000000, 0.0005345300000000 ] - [ -0.0041309400000000, 0.0023344400000000, -0.0095527400000000 ] - [ -0.0199480600000000, -0.0179971000000000, -0.0016523500000000 ] - [ -0.0008919400000000, -0.0016385400000000, -0.0010128600000000 ] - [ -0.0012271300000000, -0.0035276500000000, -0.0001146900000000 ] - [ 0.0012154400000000, -0.0010018700000000, 0.0005238800000000 ] - [ 0.0016148500000000, 0.0003962100000000, 0.0006033500000000 ] - [ -0.0028100000000000, -0.0000882600000000, -0.0054853300000000 ] - [ 0.0008626800000000, -0.0000312400000000, 0.0003660800000000 ] - [ 0.0021656700000000, -0.0006469000000000, 0.0009563800000000 ] - [ 0.0019857500000000, -0.0010820900000000, 0.0010824200000000 ] - [ 0.0024216000000000, 0.0016005400000000, 0.0007453500000000 ] - [ -0.1751311300000000, 0.1306188700000000, 0.0186984800000000 ] - [ 0.0005026300000000, -0.0002782000000000, 0.0007711300000000 ] - [ -0.0006414200000000, 0.0039691300000000, -0.0013378700000000 ] - [ 0.0003197900000000, -0.0020609000000000, 0.0014206600000000 ] - [ -0.0004973400000000, -0.0018304500000000, -0.0009978300000000 ] - [ -0.0018857000000000, -0.0004302700000000, 0.0022264900000000 ] - [ 0.0007048500000000, -0.0004594200000000, 0.0003353600000000 ] - [ -0.0019485100000000, -0.0002881400000000, -0.0007678400000000 ] - [ -0.0008918700000000, 0.0003395000000000, -0.0007133700000000 ] - [ -0.0006576400000000, -0.0002007300000000, -0.0007843600000000 ] - [ 0.0000106600000000, 0.0000080700000000, 0.0003167200000000 ] - [ -0.0007512800000000, -0.0004979100000000, -0.0000590300000000 ] - [ -0.0012237700000000, 0.0008104200000000, -0.0011834800000000 ] - [ 0.2208913200000000, -0.1526193500000000, -0.0226412900000000 ] - [ -0.0020140100000000, 0.0001259300000000, -0.0006305000000000 ] - [ -0.0360834200000000, 0.0201081100000000, 0.0061705300000000 ] - [ -0.0005973200000000, -0.0003739000000000, -0.0005700200000000 ] - [ 0.0021497600000000, -0.0010533000000000, 0.0008135900000000 ] - [ 0.0063823400000000, 0.0102420600000000, -0.0031018900000000 ] - [ 0.0015506300000000, -0.0008127300000000, 0.0035615800000000 ] - [ 0.0002968100000000, -0.0003423000000000, 0.0000846400000000 ] - [ 0.0020479200000000, 0.0034476700000000, 0.0027911600000000 ] - [ 0.0071761700000000, 0.0061129900000000, 0.0039044200000000 ] - [ -0.0010394900000000, -0.0000514500000000, -0.0002950100000000 ] - [ -0.0025061100000000, -0.0008196700000000, -0.0002246900000000 ] - [ 0.0006252200000000, 0.0004367200000000, 0.0009134500000000 ] - [ -0.0019434100000000, -0.0003652400000000, -0.0007657100000000 ] - [ -0.0005194200000000, 0.0004399100000000, -0.0000658500000000 ] - [ -0.0014895400000000, -0.0001032600000000, -0.0006846800000000 ] - [ -0.0007505300000000, 0.0008812800000000, 0.0008611800000000 ] - [ -0.0001810000000000, 0.0006168800000000, 0.0000046000000000 ] - [ 0.0010532100000000, 0.0013443900000000, -0.0002641100000000 ] - [ 0.0005456000000000, 0.0010042300000000, 0.0002677400000000 ] - [ 0.0009245500000000, -0.0021661600000000, 0.0024393500000000 ] - [ -0.0014572200000000, -0.0027155300000000, 0.0004663600000000 ] - [ 0.0006622000000000, -0.0028432700000000, -0.0002434700000000 ] - [ 0.0015099400000000, 0.0043251700000000, -0.0010805600000000 ] - [ -0.0004629600000000, 0.0002789100000000, -0.0003532900000000 ] - [ -0.0000026800000000, 0.0010042800000000, 0.0004003100000000 ] - [ -0.0003848400000000, 0.0000080600000000, 0.0001047400000000 ] - [ 0.0005292200000000, 0.0006457700000000, -0.0007269400000000 ] - [ -0.0003731900000000, 0.0003743600000000, -0.0000056400000000 ] - [ -0.0001011300000000, 0.0007286900000000, -0.0005389100000000 ] - [ -0.0003581100000000, 0.0003493200000000, -0.0004544600000000 ] - [ -0.0002655200000000, -0.0009173200000000, 0.0002745100000000 ] - [ -0.0008916500000000, 0.0001710900000000, -0.0001938100000000 ] - [ -0.0005605100000000, 0.0002752500000000, 0.0001646400000000 ] - [ 0.0018127400000000, -0.0012602300000000, 0.0002292500000000 ] - [ -0.0002128300000000, 0.0011001800000000, -0.0003811300000000 ] - [ -0.0001816800000000, -0.0007134800000000, -0.0006023600000000 ] - [ 0.0011408300000000, 0.0000931800000000, -0.0004147500000000 ] - [ 0.0001401800000000, -0.0000163700000000, 0.0003937100000000 ] - [ 0.0008461800000000, 0.0007888000000000, 0.0003189400000000 ] - [ -0.0007420600000000, 0.0010136900000000, -0.0002386900000000 ] - [ -0.0003798000000000, 0.0011446200000000, 0.0002056700000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002018100000000, -0.0019097100000000, 0.0000752700000000 ] - [ 0.0007611500000000, 0.0022071300000000, -0.0001049700000000 ] - [ -0.0000318200000000, -0.0010960700000000, 0.0000146400000000 ] - [ 0.0018670900000000, 0.0002590800000000, 0.0005063400000000 ] - [ 0.0001856900000000, 0.0026649700000000, 0.0004889900000000 ] - [ -0.0007179300000000, -0.0006772700000000, -0.0008525800000000 ] - [ -0.0017659900000000, 0.0029057000000000, 0.0005250300000000 ] - [ -0.0000646800000000, -0.0019008600000000, -0.0000034900000000 ] - [ -0.0007491100000000, 0.0041793600000000, -0.0005072600000000 ] - [ 0.0013570100000000, -0.0001104900000000, 0.0002137700000000 ] - [ 0.0000885000000000, -0.0016832600000000, -0.0000202900000000 ] - [ -0.0020502900000000, -0.0020681900000000, -0.0012909200000000 ] - [ -0.0003356500000000, 0.0021665300000000, -0.0007790500000000 ] - [ -0.0001401900000000, 0.0020602200000000, 0.0002616600000000 ] - [ 0.0031138800000000, 0.0070555500000000, -0.0023107100000000 ] - [ 0.0034814600000000, 0.0083848600000000, 0.0002053000000000 ] - [ -0.0031039500000000, -0.0075370700000000, 0.0021113600000000 ] - [ 0.0014160500000000, -0.0197332600000000, 0.0001918100000000 ] - [ 0.0005120900000000, -0.0022242600000000, -0.0003520800000000 ] - [ -0.0002144500000000, -0.0018424500000000, 0.0004359000000000 ] - [ 0.0020473300000000, 0.0117328500000000, -0.0059053600000000 ] - [ -0.0070039800000000, -0.0061591500000000, 0.0024249000000000 ] - [ 0.0041887300000000, -0.0005248700000000, 0.0028123600000000 ] - [ -0.0004083000000000, 0.0020504300000000, 0.0003332800000000 ] - [ 0.0005083100000000, 0.0028604600000000, -0.0002748800000000 ] - [ -0.1147341700000000, 0.1868731400000000, 0.0191089700000000 ] - [ -0.0002492400000000, -0.0024926400000000, 0.0001328100000000 ] - [ -0.0049727300000000, -0.0025404400000000, -0.0023138500000000 ] - [ 0.0032508500000000, -0.0034346300000000, 0.0069381500000000 ] - [ 0.0009458600000000, -0.0087653000000000, -0.0001972500000000 ] - [ -0.0016154100000000, -0.0120764300000000, -0.0098673900000000 ] - [ 0.0009089600000000, -0.0021357600000000, -0.0000743700000000 ] - [ -0.0020544800000000, -0.0007550300000000, -0.0004642000000000 ] - [ -0.0001935100000000, -0.0007583200000000, -0.0008541400000000 ] - [ 0.0017968500000000, 0.0025417100000000, 0.0011523400000000 ] - [ 0.0012455200000000, 0.0015183400000000, -0.0003312200000000 ] - [ -0.0001094700000000, -0.0004797000000000, -0.0001147600000000 ] - [ -0.0015740800000000, 0.0014651000000000, -0.0019422900000000 ] - [ 0.1538651900000000, -0.2702115500000000, -0.0288455200000000 ] - [ 0.0000105300000000, -0.0021334200000000, -0.0000691300000000 ] - [ -0.0095005100000000, -0.0081722400000000, 0.0005226700000000 ] - [ 0.0005798400000000, -0.0008200900000000, 0.0004859400000000 ] - [ 0.0010152700000000, -0.0039983100000000, 0.0034029000000000 ] - [ -0.0175184200000000, 0.0410059200000000, -0.0180076800000000 ] - [ -0.0009429700000000, -0.0092520100000000, 0.0009369600000000 ] - [ 0.0134970200000000, 0.0034315700000000, 0.0031027700000000 ] - [ -0.0032225300000000, -0.0002796300000000, 0.0072278300000000 ] - [ -0.0208692600000000, 0.0221748800000000, 0.0273990600000000 ] - [ 0.0031625900000000, -0.0005967400000000, -0.0008910500000000 ] - [ -0.0006798900000000, -0.0023328500000000, 0.0003664100000000 ] - [ 0.0023515700000000, -0.0020872500000000, -0.0051108300000000 ] - [ -0.0002157900000000, -0.0014021800000000, -0.0000317000000000 ] - [ -0.0000897200000000, -0.0006665000000000, 0.0007029900000000 ] - [ 0.0000774200000000, -0.0009664100000000, -0.0004004800000000 ] - [ -0.0024406200000000, 0.0008553600000000, -0.0012673700000000 ] - [ -0.0019068400000000, 0.0018803700000000, -0.0019261900000000 ] - [ -0.0001785300000000, 0.0015873600000000, -0.0011829800000000 ] - [ -0.0005637700000000, 0.0034549400000000, 0.0012156100000000 ] - [ 0.0026152100000000, 0.0008383100000000, 0.0013905900000000 ] - [ 0.0027645600000000, -0.0009783100000000, 0.0020273200000000 ] - [ -0.0023433600000000, 0.0215937000000000, 0.0054122100000000 ] - [ -0.0046136200000000, 0.0043940700000000, -0.0068667500000000 ] - [ -0.0004214200000000, 0.0019669900000000, -0.0001819800000000 ] - [ -0.0008601600000000, 0.0058318700000000, 0.0006687800000000 ] - [ -0.0004161100000000, 0.0008676700000000, 0.0003110700000000 ] - [ 0.0010248500000000, 0.0024185100000000, 0.0003294600000000 ] - [ -0.0000126900000000, 0.0014232500000000, 0.0000313000000000 ] - [ 0.0000671200000000, 0.0008387200000000, -0.0007466900000000 ] - [ 0.0002020100000000, 0.0021635900000000, -0.0003483600000000 ] - [ 0.0023039500000000, 0.0015291300000000, 0.0003520200000000 ] - [ -0.0005344200000000, 0.0006784400000000, -0.0003552300000000 ] - [ -0.0002013500000000, 0.0008470200000000, 0.0007638800000000 ] - [ 0.0018454400000000, 0.0013688200000000, 0.0002689600000000 ] - [ 0.0012284500000000, 0.0107435400000000, 0.0014926700000000 ] - [ 0.0001885900000000, 0.0004584000000000, 0.0001526500000000 ] - [ -0.0014939400000000, 0.0037352600000000, 0.0012390000000000 ] - [ -0.0007680700000000, 0.0029511100000000, -0.0003588800000000 ] - [ 0.0007584400000000, 0.0033954100000000, 0.0004372500000000 ] - [ -0.0022983900000000, 0.0021021400000000, -0.0009816200000000 ] - [ -0.0012534200000000, -0.0006591400000000, -0.0020396900000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001972900000000, 0.0011326200000000, -0.0000743800000000 ] - [ -0.0007776700000000, -0.0022225500000000, 0.0001078600000000 ] - [ 0.0000361000000000, 0.0018856900000000, -0.0000116700000000 ] - [ -0.0018737600000000, 0.0011369000000000, -0.0005134800000000 ] - [ -0.0001962000000000, -0.0026808200000000, -0.0005045600000000 ] - [ 0.0007228500000000, -0.0007088400000000, 0.0008592600000000 ] - [ 0.0017888100000000, -0.0036960900000000, -0.0005261300000000 ] - [ 0.0000592900000000, 0.0019091500000000, 0.0000003300000000 ] - [ 0.0007610300000000, -0.0034130300000000, 0.0005134100000000 ] - [ -0.0013677200000000, 0.0014887000000000, -0.0002152800000000 ] - [ -0.0000933900000000, 0.0016904800000000, 0.0000185800000000 ] - [ 0.0020509800000000, 0.0006998500000000, 0.0012923700000000 ] - [ 0.0000377700000000, -0.0024121700000000, 0.0004726400000000 ] - [ -0.0001617500000000, -0.0018334400000000, -0.0005729600000000 ] - [ -0.0028112000000000, -0.0072322400000000, 0.0026204900000000 ] - [ -0.0038485200000000, -0.0096128100000000, 0.0000768000000000 ] - [ 0.0028127400000000, 0.0073113400000000, -0.0024441000000000 ] - [ -0.0017359700000000, 0.0199834500000000, -0.0005153300000000 ] - [ -0.0002013400000000, 0.0019748900000000, 0.0006647500000000 ] - [ 0.0005307800000000, 0.0021107700000000, -0.0001252700000000 ] - [ -0.0012490900000000, -0.0123117600000000, 0.0058804300000000 ] - [ 0.0070495600000000, 0.0055576900000000, -0.0024302800000000 ] - [ -0.0041886200000000, 0.0011726000000000, -0.0027956700000000 ] - [ -0.0003820900000000, -0.0025011000000000, -0.0002928400000000 ] - [ -0.0013048100000000, -0.0024315200000000, 0.0003183800000000 ] - [ 0.1069329500000000, -0.1786674100000000, -0.0178538700000000 ] - [ 0.0010442800000000, 0.0020830100000000, -0.0001681100000000 ] - [ 0.0049677500000000, 0.0019692900000000, 0.0023206800000000 ] - [ -0.0032680800000000, 0.0040386000000000, -0.0069713800000000 ] - [ -0.0017416600000000, 0.0083625500000000, 0.0002366200000000 ] - [ 0.0008220500000000, 0.0125532300000000, 0.0099633900000000 ] - [ -0.0001189500000000, 0.0025679800000000, 0.0000414100000000 ] - [ 0.0018064100000000, 0.0006565700000000, 0.0005157000000000 ] - [ 0.0008049100000000, 0.0006067800000000, 0.0004557400000000 ] - [ -0.0021938700000000, -0.0028164600000000, -0.0017975700000000 ] - [ -0.0008745700000000, -0.0017809500000000, 0.0009642000000000 ] - [ -0.0000422700000000, 0.0007554300000000, 0.0006953200000000 ] - [ 0.0011909500000000, -0.0012113500000000, 0.0013038100000000 ] - [ -0.1443634400000000, 0.2635048400000000, 0.0271329700000000 ] - [ 0.0001768400000000, 0.0022343900000000, 0.0005707300000000 ] - [ 0.0092249800000000, 0.0074984400000000, -0.0002559400000000 ] - [ 0.0000284000000000, 0.0009782100000000, -0.0008894300000000 ] - [ -0.0015604000000000, 0.0045399900000000, -0.0031060600000000 ] - [ 0.0173008900000000, -0.0401863900000000, 0.0170518300000000 ] - [ 0.0007717400000000, 0.0093895900000000, -0.0014449500000000 ] - [ -0.0133633800000000, -0.0033417000000000, -0.0031954000000000 ] - [ 0.0026468800000000, 0.0000952000000000, -0.0069095200000000 ] - [ 0.0199740600000000, -0.0217943100000000, -0.0265898200000000 ] - [ -0.0034347400000000, 0.0006979300000000, 0.0009480100000000 ] - [ 0.0008715200000000, 0.0022527200000000, 0.0001302200000000 ] - [ -0.0022302000000000, 0.0018491700000000, 0.0045785300000000 ] - [ 0.0007574000000000, 0.0009163500000000, -0.0002658400000000 ] - [ -0.0000625100000000, 0.0003962200000000, -0.0001261100000000 ] - [ 0.0004608900000000, 0.0014648000000000, 0.0001042000000000 ] - [ 0.0026974200000000, -0.0009589200000000, 0.0012038400000000 ] - [ 0.0022713700000000, -0.0016251800000000, 0.0025388900000000 ] - [ -0.0000556200000000, -0.0016747600000000, 0.0012405200000000 ] - [ 0.0011714000000000, -0.0036316400000000, -0.0016152900000000 ] - [ -0.0030047600000000, -0.0011222800000000, -0.0020270100000000 ] - [ -0.0023920200000000, 0.0006995100000000, -0.0013913400000000 ] - [ 0.0022211800000000, -0.0215086500000000, -0.0048444500000000 ] - [ 0.0042596200000000, -0.0041893200000000, 0.0062886900000000 ] - [ 0.0002229200000000, -0.0020651600000000, -0.0003230900000000 ] - [ 0.0010597400000000, -0.0057591000000000, -0.0001682800000000 ] - [ -0.0001189300000000, -0.0013588600000000, -0.0000131700000000 ] - [ -0.0004171200000000, -0.0022636500000000, -0.0007406800000000 ] - [ -0.0005230800000000, -0.0009421400000000, 0.0002684300000000 ] - [ 0.0000850100000000, -0.0005530300000000, 0.0001648100000000 ] - [ -0.0004048700000000, -0.0020848200000000, -0.0001554200000000 ] - [ -0.0020652300000000, -0.0014549300000000, -0.0004017400000000 ] - [ -0.0000752200000000, -0.0008473700000000, 0.0007605200000000 ] - [ -0.0004117500000000, -0.0006872700000000, -0.0003671500000000 ] - [ -0.0020736000000000, -0.0012994700000000, -0.0002185900000000 ] - [ -0.0010507100000000, -0.0108695200000000, -0.0010015300000000 ] - [ -0.0000372900000000, -0.0007497400000000, -0.0007385400000000 ] - [ 0.0020531800000000, -0.0042395800000000, -0.0015513500000000 ] - [ 0.0006149900000000, -0.0032457100000000, 0.0009496400000000 ] - [ -0.0002211300000000, -0.0029174900000000, -0.0007329900000000 ] - [ 0.0025604800000000, -0.0022004900000000, 0.0009414100000000 ] - [ 0.0016447300000000, 0.0009391000000000, 0.0026911700000000 ]- atom: 39 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ -0.0000335600000000, -0.0005887800000000, 0.0000286200000000 ] - [ 0.0008579000000000, 0.0007490500000000, -0.0005848200000000 ] - [ -0.0000473800000000, 0.0002762600000000, -0.0000656300000000 ] - [ 0.0005169800000000, -0.0000135900000000, 0.0004712200000000 ] - [ -0.0003252000000000, 0.0005823300000000, 0.0008425400000000 ] - [ -0.0002700500000000, -0.0007503200000000, -0.0000895100000000 ] - [ -0.0033212200000000, 0.0005791300000000, 0.0015360100000000 ] - [ -0.0000095900000000, -0.0001646000000000, 0.0001065400000000 ] - [ -0.0001323500000000, 0.0013444500000000, 0.0027015200000000 ] - [ 0.0002624400000000, 0.0002615900000000, 0.0001519600000000 ] - [ 0.0000470300000000, -0.0002058600000000, -0.0000799100000000 ] - [ -0.0009976200000000, -0.0013614700000000, -0.0005238600000000 ] - [ 0.0002676700000000, 0.0001784300000000, 0.0004636800000000 ] - [ 0.0003750400000000, 0.0002844600000000, -0.0002310800000000 ] - [ 0.0067071200000000, 0.0037920600000000, -0.0145731900000000 ] - [ -0.0077848200000000, -0.0074735900000000, 0.0042847800000000 ] - [ -0.0002519100000000, -0.0015090300000000, -0.0005959200000000 ] - [ -0.0005334000000000, 0.0024634900000000, 0.0005562000000000 ] - [ 0.0002620800000000, -0.0003871900000000, 0.0002361700000000 ] - [ 0.0004165700000000, -0.0001050700000000, 0.0001419300000000 ] - [ 0.0039527500000000, -0.0000227300000000, -0.0046914200000000 ] - [ -0.0001502400000000, 0.0000296400000000, -0.0002487500000000 ] - [ 0.0003018600000000, -0.0006225200000000, -0.0006421500000000 ] - [ 0.0000541800000000, 0.0000825300000000, 0.0005316300000000 ] - [ 0.0001890000000000, 0.0006122400000000, -0.0003215800000000 ] - [ -0.0875794300000000, 0.0714362400000000, 0.0535497300000000 ] - [ 0.0002208100000000, -0.0004630400000000, 0.0001955000000000 ] - [ 0.0005808700000000, 0.0010242600000000, 0.0002917400000000 ] - [ 0.0003098600000000, 0.0003133200000000, -0.0000020800000000 ] - [ 0.0003034700000000, -0.0021539500000000, -0.0002529400000000 ] - [ -0.0003512600000000, 0.0002694300000000, 0.0006322300000000 ] - [ 0.0005379800000000, -0.0000215300000000, -0.0000518500000000 ] - [ -0.0003486800000000, 0.0000953600000000, -0.0001538800000000 ] - [ -0.0002103800000000, -0.0000369300000000, -0.0005394800000000 ] - [ -0.0001454600000000, -0.0001313700000000, -0.0003233400000000 ] - [ 0.0003132200000000, -0.0001360100000000, 0.0005257700000000 ] - [ -0.0002491300000000, 0.0001541600000000, 0.0003324700000000 ] - [ -0.0003829600000000, 0.0004127300000000, -0.0002576300000000 ] - [ 0.1123928700000000, -0.0891109000000000, -0.0626583400000000 ] - [ 0.0000151500000000, -0.0002100500000000, -0.0002785900000000 ] - [ -0.0183975200000000, 0.0088814100000000, -0.0076374500000000 ] - [ 0.0005027800000000, 0.0000232300000000, -0.0000365700000000 ] - [ 0.0001194400000000, 0.0014183100000000, 0.0036806000000000 ] - [ 0.0089987200000000, -0.0188309200000000, 0.0009608300000000 ] - [ -0.0028963700000000, -0.0014017100000000, 0.0051326800000000 ] - [ 0.0001281000000000, -0.0004033200000000, 0.0002468800000000 ] - [ 0.0007653000000000, 0.0032667700000000, 0.0013941500000000 ] - [ -0.0113934900000000, 0.0265298100000000, 0.0137624400000000 ] - [ -0.0001769200000000, -0.0001448900000000, 0.0000731400000000 ] - [ -0.0005664800000000, -0.0004764500000000, 0.0007511100000000 ] - [ 0.0000399800000000, 0.0005490600000000, -0.0002446800000000 ] - [ -0.0002896600000000, -0.0004132300000000, -0.0002547300000000 ] - [ -0.0001415200000000, -0.0001313500000000, 0.0002197400000000 ] - [ -0.0000497200000000, -0.0000379000000000, -0.0003090200000000 ] - [ -0.0003637800000000, 0.0003800300000000, 0.0004929600000000 ] - [ 0.0006266100000000, 0.0002289500000000, 0.0009875000000000 ] - [ -0.0002662700000000, 0.0001708800000000, 0.0000372500000000 ] - [ 0.0002003100000000, 0.0009025200000000, -0.0008497300000000 ] - [ -0.0007027300000000, -0.0014892500000000, 0.0016126500000000 ] - [ -0.0001112800000000, -0.0006960400000000, -0.0001163300000000 ] - [ -0.0001574100000000, -0.0004782400000000, 0.0004539800000000 ] - [ -0.0004529600000000, -0.0000531600000000, -0.0011127500000000 ] - [ -0.0001591700000000, 0.0001538700000000, -0.0002223400000000 ] - [ -0.0000792700000000, 0.0008259100000000, 0.0003345300000000 ] - [ -0.0003409800000000, -0.0001158000000000, 0.0001480400000000 ] - [ 0.0003534600000000, 0.0004043500000000, -0.0001906300000000 ] - [ -0.0001958800000000, 0.0004486000000000, 0.0001214700000000 ] - [ 0.0000279200000000, 0.0002047200000000, -0.0003142800000000 ] - [ -0.0000237400000000, 0.0002587200000000, -0.0003061700000000 ] - [ -0.0001656500000000, -0.0001999800000000, 0.0000848700000000 ] - [ -0.0004576100000000, 0.0001156000000000, 0.0000787800000000 ] - [ -0.0002995700000000, 0.0001769900000000, 0.0002415800000000 ] - [ -0.0000563200000000, -0.0000177900000000, -0.0003639200000000 ] - [ 0.0005443100000000, -0.0007038800000000, 0.0001314800000000 ] - [ 0.0000676000000000, -0.0001662100000000, -0.0003587500000000 ] - [ 0.0001966000000000, -0.0001635900000000, -0.0001951000000000 ] - [ -0.0007862100000000, 0.0005981900000000, 0.0010837600000000 ] - [ 0.0003120900000000, 0.0008907300000000, -0.0001867000000000 ] - [ -0.0000500800000000, 0.0001243500000000, -0.0000622100000000 ] - [ -0.0000628900000000, -0.0001020000000000, 0.0003166700000000 ]- atom: 39 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ 0.0000317500000000, -0.0001933300000000, -0.0000290600000000 ] - [ -0.0008621700000000, -0.0007545600000000, 0.0005867800000000 ] - [ 0.0000460400000000, 0.0005099300000000, 0.0000639100000000 ] - [ -0.0005256200000000, 0.0013970500000000, -0.0004740300000000 ] - [ 0.0003242300000000, -0.0005871700000000, -0.0008488800000000 ] - [ 0.0002716800000000, -0.0006271800000000, 0.0000893000000000 ] - [ 0.0034794100000000, -0.0014017600000000, -0.0015426500000000 ] - [ 0.0000110800000000, 0.0001663700000000, -0.0001057500000000 ] - [ 0.0002013900000000, -0.0005678000000000, -0.0025855300000000 ] - [ -0.0002639800000000, 0.0011237100000000, -0.0001530600000000 ] - [ -0.0000461300000000, 0.0002072600000000, 0.0000795900000000 ] - [ 0.0009982900000000, -0.0000180700000000, 0.0005264100000000 ] - [ -0.0005846600000000, -0.0004356900000000, -0.0007748700000000 ] - [ -0.0006944800000000, -0.0000304200000000, -0.0000810900000000 ] - [ -0.0063559300000000, -0.0041241500000000, 0.0149325300000000 ] - [ 0.0082275800000000, 0.0078238500000000, -0.0040381000000000 ] - [ -0.0000559100000000, 0.0012770000000000, 0.0002897600000000 ] - [ 0.0002274900000000, -0.0021524500000000, -0.0008644100000000 ] - [ 0.0000453100000000, 0.0001414000000000, 0.0000722400000000 ] - [ -0.0001096600000000, 0.0003555100000000, 0.0001656700000000 ] - [ -0.0031473500000000, -0.0003516300000000, 0.0046852100000000 ] - [ 0.0001453600000000, -0.0006483100000000, 0.0002532500000000 ] - [ -0.0003120600000000, 0.0012343100000000, 0.0006261300000000 ] - [ -0.0008528300000000, -0.0005077100000000, -0.0005004600000000 ] - [ -0.0009902200000000, -0.0001934700000000, 0.0003549600000000 ] - [ 0.0875805600000000, -0.0695301900000000, -0.0544355700000000 ] - [ 0.0005725400000000, 0.0000381700000000, -0.0002339000000000 ] - [ -0.0005738900000000, -0.0016542900000000, -0.0003087500000000 ] - [ -0.0003143500000000, 0.0003120900000000, 0.0000009500000000 ] - [ -0.0010966100000000, 0.0017316700000000, 0.0003016300000000 ] - [ -0.0004304000000000, 0.0001668000000000, -0.0006138100000000 ] - [ 0.0002549200000000, 0.0004517500000000, 0.0000141500000000 ] - [ 0.0001092600000000, -0.0001818700000000, 0.0002067900000000 ] - [ 0.0008261600000000, -0.0001253500000000, 0.0001403600000000 ] - [ -0.0002357800000000, -0.0001298700000000, -0.0003108800000000 ] - [ 0.0000701800000000, -0.0001264500000000, 0.0001067500000000 ] - [ 0.0000980700000000, 0.0001316000000000, 0.0002521300000000 ] - [ 0.0000038200000000, -0.0001528200000000, -0.0003718500000000 ] - [ -0.1120270600000000, 0.0871729600000000, 0.0629916600000000 ] - [ 0.0001884200000000, 0.0003004300000000, 0.0007840400000000 ] - [ 0.0177137200000000, -0.0093228900000000, 0.0077641500000000 ] - [ 0.0001118100000000, 0.0001398300000000, -0.0003646000000000 ] - [ -0.0006853100000000, -0.0009521900000000, -0.0034219600000000 ] - [ -0.0088273600000000, 0.0190075900000000, -0.0014587700000000 ] - [ 0.0026971100000000, 0.0014804700000000, -0.0056656500000000 ] - [ 0.0001258800000000, 0.0004973900000000, -0.0002966300000000 ] - [ -0.0013696300000000, -0.0034852000000000, -0.0010196400000000 ] - [ 0.0107475900000000, -0.0259475900000000, -0.0132543200000000 ] - [ -0.0000641900000000, 0.0002329000000000, -0.0000248500000000 ] - [ 0.0007728800000000, 0.0003911000000000, -0.0002463200000000 ] - [ 0.0001125500000000, -0.0008501100000000, -0.0003541700000000 ] - [ 0.0008319700000000, -0.0000731300000000, -0.0000431300000000 ] - [ -0.0000096700000000, -0.0001526900000000, 0.0003636700000000 ] - [ 0.0005909200000000, 0.0005280800000000, 0.0000118800000000 ] - [ 0.0006065200000000, -0.0004679100000000, -0.0005422300000000 ] - [ -0.0002370400000000, 0.0000280400000000, -0.0003441400000000 ] - [ 0.0000197900000000, -0.0002647600000000, 0.0000121100000000 ] - [ 0.0004098200000000, -0.0010681800000000, 0.0004405600000000 ] - [ 0.0003246700000000, 0.0012492600000000, -0.0022487600000000 ] - [ 0.0004906400000000, 0.0004374500000000, 0.0007529000000000 ] - [ -0.0000000600000000, 0.0007734500000000, 0.0001320000000000 ] - [ 0.0000658600000000, 0.0003035300000000, 0.0004814700000000 ] - [ -0.0000369500000000, -0.0002455300000000, -0.0002812300000000 ] - [ 0.0002765400000000, -0.0007419500000000, 0.0001665600000000 ] - [ -0.0001968600000000, -0.0003739900000000, 0.0001500900000000 ] - [ 0.0002559700000000, -0.0002490400000000, -0.0002048700000000 ] - [ -0.0003412600000000, 0.0000390800000000, 0.0001767200000000 ] - [ 0.0001249100000000, 0.0000750100000000, -0.0002676400000000 ] - [ -0.0001739400000000, -0.0001719100000000, -0.0001966900000000 ] - [ 0.0004114000000000, 0.0002922600000000, -0.0001315500000000 ] - [ -0.0001518800000000, -0.0002780900000000, 0.0003240400000000 ] - [ -0.0003122800000000, -0.0000179400000000, 0.0001578200000000 ] - [ -0.0001998700000000, 0.0001093400000000, 0.0004134600000000 ] - [ -0.0003422900000000, 0.0005989100000000, 0.0003761300000000 ] - [ 0.0000850300000000, -0.0001147700000000, -0.0002236900000000 ] - [ 0.0003372700000000, -0.0003284100000000, -0.0001007300000000 ] - [ 0.0006302500000000, -0.0008651700000000, -0.0004974900000000 ] - [ 0.0002245800000000, -0.0004034600000000, -0.0001163300000000 ] - [ 0.0002972700000000, -0.0002155200000000, 0.0000126000000000 ] - [ 0.0004491900000000, 0.0003594600000000, 0.0003177200000000 ]- atom: 41 displacement: [ 0.0099999358369281, 0.0000000000000000, 0.0000358225811481 ] forces: - [ 0.0005016600000000, -0.0000004600000000, 0.0001517100000000 ] - [ 0.0021762200000000, -0.0001943000000000, -0.0004706700000000 ] - [ 0.0004001700000000, 0.0005095600000000, 0.0002686300000000 ] - [ 0.0012121200000000, 0.0018297100000000, -0.0004512300000000 ] - [ 0.0019932400000000, 0.0005221900000000, 0.0021192100000000 ] - [ 0.0003077600000000, -0.0017275200000000, 0.0002391600000000 ] - [ -0.0026499500000000, 0.0001442700000000, 0.0000330400000000 ] - [ -0.0004618400000000, -0.0002736100000000, -0.0002231600000000 ] - [ -0.0020200400000000, 0.0013222400000000, -0.0023456100000000 ] - [ -0.0005012700000000, 0.0008943200000000, -0.0001435400000000 ] - [ -0.0003906600000000, -0.0002010000000000, -0.0001881400000000 ] - [ -0.0015667000000000, -0.0016529200000000, -0.0011112800000000 ] - [ -0.0041639500000000, 0.0002901500000000, -0.0024293800000000 ] - [ -0.0027330700000000, -0.0007463100000000, -0.0015187100000000 ] - [ 0.0129690000000000, 0.0039717600000000, 0.0097850000000000 ] - [ 0.0102670300000000, 0.0103006200000000, 0.0013729600000000 ] - [ 0.0010490300000000, -0.0006757000000000, 0.0002436200000000 ] - [ 0.0041279300000000, -0.0073853000000000, 0.0013483300000000 ] - [ -0.0007790900000000, -0.0004957600000000, -0.0002829300000000 ] - [ -0.0020875900000000, 0.0008863200000000, -0.0004865300000000 ] - [ 0.0048651800000000, -0.0000974100000000, 0.0039806200000000 ] - [ 0.0006582900000000, -0.0029753500000000, 0.0002143600000000 ] - [ 0.0000796900000000, 0.0048152500000000, 0.0015183200000000 ] - [ -0.0037641600000000, -0.0007979300000000, -0.0004661800000000 ] - [ -0.0052919700000000, 0.0011845500000000, -0.0008057000000000 ] - [ 0.3126541900000000, 0.0871418200000000, -0.0042317800000000 ] - [ -0.0005580300000000, 0.0007252300000000, -0.0009965600000000 ] - [ -0.0037202600000000, -0.0005751300000000, -0.0003024800000000 ] - [ -0.0012994000000000, 0.0012367900000000, -0.0018463400000000 ] - [ 0.0011144400000000, -0.0015275900000000, 0.0009082600000000 ] - [ -0.0009456200000000, -0.0005013300000000, 0.0014589400000000 ] - [ -0.0002520500000000, 0.0000202000000000, -0.0000534800000000 ] - [ 0.0006650600000000, -0.0015997300000000, 0.0013629400000000 ] - [ 0.0015696100000000, 0.0003067000000000, 0.0004436800000000 ] - [ -0.0001085600000000, 0.0005187800000000, 0.0000798100000000 ] - [ -0.0006504100000000, 0.0008708100000000, -0.0007420000000000 ] - [ 0.0011687000000000, -0.0005532800000000, 0.0002352400000000 ] - [ 0.0004525100000000, -0.0011795800000000, -0.0002005400000000 ] - [ 0.0356391500000000, -0.0095029500000000, -0.0038347700000000 ] - [ 0.0018606500000000, -0.0001483200000000, 0.0007158100000000 ] - [ -0.3927966900000000, -0.1176539900000000, 0.0013428900000000 ] - [ 0.0021410900000000, -0.0006368100000000, 0.0009168400000000 ] - [ -0.0034810200000000, 0.0011224900000000, -0.0028129400000000 ] - [ 0.0106467200000000, 0.0182210500000000, -0.0134637100000000 ] - [ -0.0025173300000000, -0.0012477800000000, -0.0009371700000000 ] - [ -0.0022212200000000, 0.0021327500000000, -0.0006997700000000 ] - [ -0.0013344000000000, -0.0007838200000000, -0.0010682800000000 ] - [ 0.0132678200000000, 0.0161079300000000, 0.0144895000000000 ] - [ -0.0001296300000000, 0.0018267100000000, 0.0006957700000000 ] - [ 0.0023108700000000, 0.0004418700000000, 0.0006602100000000 ] - [ -0.0012607100000000, 0.0005399200000000, -0.0006006100000000 ] - [ 0.0045874800000000, -0.0009697100000000, 0.0013772600000000 ] - [ 0.0006621100000000, 0.0004570700000000, 0.0002143500000000 ] - [ 0.0033367900000000, 0.0014792200000000, 0.0008104200000000 ] - [ 0.0004021700000000, -0.0031145700000000, -0.0046678700000000 ] - [ -0.0017689600000000, -0.0019229900000000, -0.0022649700000000 ] - [ -0.0000327000000000, -0.0002351800000000, 0.0003275100000000 ] - [ -0.0018201400000000, -0.0003069400000000, -0.0005013700000000 ] - [ -0.0010884700000000, -0.0000781800000000, -0.0013219300000000 ] - [ 0.0026309200000000, -0.0003441400000000, 0.0015594700000000 ] - [ 0.0000510600000000, -0.0015491900000000, 0.0000380900000000 ] - [ 0.0001154400000000, -0.0013579700000000, 0.0006702200000000 ] - [ 0.0000164600000000, -0.0001923700000000, -0.0002775500000000 ] - [ -0.0004783200000000, 0.0005348000000000, 0.0000306700000000 ] - [ 0.0002981900000000, -0.0001476300000000, 0.0003054100000000 ] - [ -0.0000500400000000, 0.0004663000000000, -0.0008837800000000 ] - [ 0.0007989800000000, 0.0000378900000000, 0.0006392000000000 ] - [ 0.0003824600000000, 0.0004302300000000, -0.0002532000000000 ] - [ 0.0000038800000000, -0.0002104200000000, -0.0001237300000000 ] - [ 0.0019158800000000, 0.0005579500000000, 0.0002726900000000 ] - [ 0.0008673400000000, -0.0010776700000000, 0.0009461800000000 ] - [ -0.0000740400000000, 0.0002827200000000, 0.0002478700000000 ] - [ 0.0013150800000000, 0.0006325600000000, -0.0001309700000000 ] - [ -0.0007738200000000, 0.0017233400000000, -0.0002310700000000 ] - [ 0.0006260000000000, -0.0003934600000000, -0.0000636600000000 ] - [ 0.0004926800000000, 0.0000394900000000, -0.0004670500000000 ] - [ -0.0010229100000000, 0.0000877400000000, 0.0002146500000000 ] - [ -0.0003326500000000, 0.0007490200000000, -0.0001678300000000 ] - [ 0.0011989800000000, -0.0005277100000000, 0.0003327200000000 ] - [ 0.0013276000000000, 0.0001996900000000, 0.0014969000000000 ]- atom: 41 displacement: [ -0.0099999358369281, 0.0000000000000000, -0.0000358225811481 ] forces: - [ -0.0005039400000000, -0.0007840900000000, -0.0001529100000000 ] - [ -0.0024769200000000, 0.0000777900000000, 0.0005698100000000 ] - [ -0.0004019300000000, 0.0002753400000000, -0.0002694600000000 ] - [ -0.0013054100000000, -0.0003369600000000, 0.0004138400000000 ] - [ -0.0020178900000000, -0.0005622000000000, -0.0022180100000000 ] - [ -0.0003097800000000, 0.0003514400000000, -0.0002431100000000 ] - [ 0.0026441600000000, -0.0009288000000000, -0.0000276800000000 ] - [ 0.0004634800000000, 0.0002747500000000, 0.0002240000000000 ] - [ 0.0020248200000000, -0.0005391800000000, 0.0023381000000000 ] - [ 0.0005030200000000, 0.0004875100000000, 0.0001452300000000 ] - [ 0.0003925000000000, 0.0002019300000000, 0.0001889000000000 ] - [ 0.0015711300000000, 0.0002743000000000, 0.0011139500000000 ] - [ 0.0038543400000000, -0.0005477500000000, 0.0021230400000000 ] - [ 0.0024278900000000, 0.0010054800000000, 0.0012142800000000 ] - [ -0.0126933100000000, -0.0041738700000000, -0.0093794600000000 ] - [ -0.0098560600000000, -0.0100827200000000, -0.0010703200000000 ] - [ -0.0013607400000000, 0.0004223500000000, -0.0005544100000000 ] - [ -0.0044327200000000, 0.0076484200000000, -0.0016689200000000 ] - [ 0.0010903000000000, 0.0002489900000000, 0.0005932600000000 ] - [ 0.0024025400000000, -0.0006395200000000, 0.0007963600000000 ] - [ -0.0040963700000000, -0.0003523700000000, -0.0039955100000000 ] - [ -0.0006784500000000, 0.0023662300000000, -0.0002124900000000 ] - [ -0.0000842400000000, -0.0041980400000000, -0.0015284300000000 ] - [ 0.0029738800000000, 0.0003768700000000, 0.0005013900000000 ] - [ 0.0045120500000000, -0.0007671700000000, 0.0008425200000000 ] - [ -0.2929136200000000, -0.0789662200000000, 0.0032960400000000 ] - [ 0.0013535000000000, -0.0011534500000000, 0.0009616000000000 ] - [ 0.0037304000000000, -0.0000395600000000, 0.0003172700000000 ] - [ 0.0013035900000000, -0.0006203200000000, 0.0018503200000000 ] - [ -0.0019050000000000, 0.0011106200000000, -0.0008663700000000 ] - [ 0.0001555700000000, 0.0009287000000000, -0.0014249800000000 ] - [ 0.0010476400000000, 0.0004086700000000, 0.0000161600000000 ] - [ -0.0009065700000000, 0.0015098200000000, -0.0013080200000000 ] - [ -0.0009588500000000, -0.0004701900000000, -0.0008454400000000 ] - [ -0.0002705400000000, -0.0007814100000000, -0.0007148000000000 ] - [ 0.0010388700000000, -0.0011337300000000, 0.0013800200000000 ] - [ -0.0013239100000000, 0.0008410400000000, 0.0003492700000000 ] - [ -0.0008356300000000, 0.0014422000000000, -0.0004315900000000 ] - [ -0.0349918500000000, 0.0092224200000000, 0.0032520900000000 ] - [ -0.0016617000000000, 0.0002374200000000, -0.0002115100000000 ] - [ 0.3727876300000000, 0.1092166300000000, -0.0001944300000000 ] - [ -0.0015336000000000, 0.0008022800000000, -0.0013213300000000 ] - [ 0.0029438600000000, -0.0006309700000000, 0.0031234000000000 ] - [ -0.0104926400000000, -0.0177832700000000, 0.0128037200000000 ] - [ 0.0023160000000000, 0.0013512100000000, 0.0003913600000000 ] - [ 0.0024716600000000, -0.0020393100000000, 0.0006453900000000 ] - [ 0.0007187300000000, 0.0006235800000000, 0.0014668700000000 ] - [ -0.0137872800000000, -0.0157150800000000, -0.0139302800000000 ] - [ -0.0001098900000000, -0.0017488300000000, -0.0006500800000000 ] - [ -0.0021146600000000, -0.0005300900000000, -0.0001568100000000 ] - [ 0.0014122000000000, -0.0008086100000000, 0.0000211900000000 ] - [ -0.0040586100000000, 0.0004851100000000, -0.0016857700000000 ] - [ -0.0008154900000000, -0.0007430300000000, 0.0003698800000000 ] - [ -0.0028080500000000, -0.0009938500000000, -0.0011026000000000 ] - [ -0.0001655100000000, 0.0030479800000000, 0.0046441200000000 ] - [ 0.0021549700000000, 0.0021899500000000, 0.0029099600000000 ] - [ -0.0002153900000000, 0.0001452900000000, -0.0002783400000000 ] - [ 0.0024300000000000, 0.0001342800000000, 0.0000981600000000 ] - [ 0.0006947800000000, -0.0001877700000000, 0.0006724700000000 ] - [ -0.0022520900000000, 0.0000887500000000, -0.0009311200000000 ] - [ -0.0002021100000000, 0.0018290800000000, 0.0005460500000000 ] - [ -0.0005090100000000, 0.0016175000000000, -0.0013129600000000 ] - [ -0.0002138300000000, 0.0001032800000000, -0.0002254600000000 ] - [ 0.0006794100000000, -0.0004493100000000, 0.0004721000000000 ] - [ -0.0008378000000000, -0.0003413300000000, -0.0000073700000000 ] - [ 0.0006624700000000, -0.0003050300000000, 0.0004831500000000 ] - [ -0.0013388500000000, 0.0004515900000000, -0.0003420100000000 ] - [ -0.0002311000000000, -0.0001512200000000, -0.0003284000000000 ] - [ -0.0002023400000000, 0.0002991300000000, -0.0003793000000000 ] - [ -0.0016771200000000, -0.0004713200000000, -0.0003243800000000 ] - [ -0.0014814900000000, 0.0009182100000000, -0.0005451100000000 ] - [ -0.0005383000000000, -0.0001232400000000, 0.0001521800000000 ] - [ -0.0015654800000000, -0.0005460700000000, 0.0001788600000000 ] - [ 0.0009725800000000, -0.0018136100000000, 0.0007354000000000 ] - [ -0.0004744900000000, 0.0001140400000000, -0.0005182100000000 ] - [ 0.0000447000000000, -0.0005281700000000, 0.0001684400000000 ] - [ 0.0008706000000000, -0.0003779900000000, 0.0003693700000000 ] - [ 0.0008663900000000, -0.0002625300000000, -0.0001315900000000 ] - [ -0.0009565900000000, 0.0004398200000000, -0.0003824300000000 ] - [ -0.0009484800000000, 0.0000582400000000, -0.0008681100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002819800000000, -0.0013729800000000, 0.0001072800000000 ] - [ 0.0003593600000000, 0.0022023900000000, -0.0004166200000000 ] - [ 0.0001321400000000, -0.0004084500000000, 0.0000895500000000 ] - [ 0.0000399100000000, 0.0034687200000000, 0.0001664100000000 ] - [ 0.0004022100000000, 0.0028719000000000, 0.0017035400000000 ] - [ -0.0003086000000000, -0.0013724800000000, -0.0003015300000000 ] - [ 0.0007771700000000, 0.0005117000000000, -0.0000241900000000 ] - [ -0.0002222300000000, -0.0008668600000000, -0.0000590900000000 ] - [ -0.0001362800000000, 0.0020465600000000, 0.0003165200000000 ] - [ 0.0003382500000000, 0.0001997000000000, 0.0000793400000000 ] - [ -0.0000873100000000, -0.0008061200000000, -0.0000919100000000 ] - [ -0.0012300900000000, -0.0013021500000000, -0.0006909300000000 ] - [ -0.0002331300000000, 0.0018401900000000, -0.0004709600000000 ] - [ -0.0008310200000000, 0.0005235300000000, -0.0004925900000000 ] - [ 0.0005760700000000, 0.0081672200000000, -0.0027929400000000 ] - [ 0.0076123600000000, -0.0108472300000000, -0.0002843700000000 ] - [ -0.0007214800000000, -0.0046664300000000, 0.0004299600000000 ] - [ 0.0001073300000000, -0.0087391800000000, 0.0007712800000000 ] - [ 0.0000901300000000, -0.0017075000000000, -0.0002176200000000 ] - [ 0.0003725700000000, -0.0005572700000000, 0.0001776800000000 ] - [ 0.0023146100000000, 0.0011188100000000, 0.0005137600000000 ] - [ -0.0031360500000000, -0.0041431500000000, 0.0006661100000000 ] - [ 0.0027865000000000, 0.0001059300000000, 0.0013576700000000 ] - [ -0.0018533600000000, 0.0003208600000000, 0.0001870600000000 ] - [ -0.0008710000000000, 0.0022120000000000, -0.0001306600000000 ] - [ 0.0846182900000000, 0.0917523400000000, 0.0021276000000000 ] - [ -0.0001102700000000, -0.0013468100000000, 0.0005780600000000 ] - [ -0.0025402400000000, -0.0001745100000000, -0.0017045700000000 ] - [ 0.0007405200000000, -0.0018455100000000, 0.0019759300000000 ] - [ 0.0002561800000000, -0.0048990600000000, -0.0017913100000000 ] - [ -0.0010019700000000, -0.0041942500000000, -0.0015436700000000 ] - [ 0.0005206700000000, -0.0013258400000000, -0.0000036100000000 ] - [ -0.0016569600000000, -0.0012936100000000, -0.0003980900000000 ] - [ 0.0004970200000000, -0.0000808400000000, -0.0002697000000000 ] - [ 0.0008033700000000, 0.0013400900000000, 0.0005809200000000 ] - [ 0.0002777500000000, 0.0012823400000000, -0.0004491000000000 ] - [ 0.0000246900000000, -0.0006692900000000, -0.0000616500000000 ] - [ -0.0011650400000000, 0.0007191500000000, -0.0008805700000000 ] - [ -0.0202672900000000, -0.0078300100000000, 0.0004410900000000 ] - [ 0.0004432700000000, -0.0011690700000000, 0.0000997100000000 ] - [ -0.1143886200000000, -0.0959137600000000, 0.0006376900000000 ] - [ 0.0008107900000000, -0.0007013200000000, 0.0003577400000000 ] - [ -0.0011436000000000, -0.0002515500000000, 0.0002697500000000 ] - [ 0.0226774800000000, 0.0085952300000000, -0.0155437900000000 ] - [ -0.0013843500000000, -0.0042131500000000, -0.0021532600000000 ] - [ 0.0020650000000000, 0.0033677900000000, 0.0002373100000000 ] - [ -0.0020096300000000, -0.0002765400000000, 0.0022692200000000 ] - [ 0.0229075100000000, 0.0013521100000000, 0.0130937600000000 ] - [ 0.0010952600000000, 0.0007129400000000, 0.0001777100000000 ] - [ -0.0000250800000000, -0.0012023700000000, 0.0003819800000000 ] - [ -0.0004753900000000, 0.0018228700000000, -0.0010803200000000 ] - [ 0.0009919400000000, -0.0016210600000000, 0.0002065200000000 ] - [ 0.0002336300000000, 0.0001219300000000, 0.0003436200000000 ] - [ 0.0015011500000000, 0.0002950600000000, 0.0003164600000000 ] - [ -0.0021358500000000, 0.0001222800000000, 0.0003562400000000 ] - [ -0.0005252200000000, 0.0006516800000000, -0.0007739500000000 ] - [ -0.0000477100000000, 0.0008408000000000, -0.0002846500000000 ] - [ 0.0005168500000000, 0.0028235000000000, 0.0008369900000000 ] - [ 0.0013221500000000, -0.0001592800000000, 0.0013957800000000 ] - [ 0.0011597700000000, -0.0011628400000000, 0.0013133800000000 ] - [ -0.0002709600000000, 0.0042299000000000, 0.0014524700000000 ] - [ -0.0022225600000000, 0.0016426600000000, -0.0029890900000000 ] - [ -0.0003510900000000, 0.0010672800000000, -0.0002267700000000 ] - [ -0.0004466200000000, 0.0031977600000000, 0.0007125500000000 ] - [ -0.0001727800000000, 0.0004168700000000, 0.0002776300000000 ] - [ 0.0003590200000000, 0.0013897300000000, -0.0005603700000000 ] - [ -0.0000625900000000, 0.0009071000000000, 0.0000319800000000 ] - [ 0.0001643100000000, 0.0007986100000000, -0.0005581200000000 ] - [ 0.0000292700000000, 0.0012259800000000, -0.0004176300000000 ] - [ 0.0011666500000000, 0.0005238200000000, 0.0003246800000000 ] - [ -0.0008221700000000, 0.0005296800000000, -0.0003712200000000 ] - [ -0.0001782400000000, 0.0006609300000000, 0.0005089500000000 ] - [ 0.0013070300000000, 0.0004882100000000, 0.0002380200000000 ] - [ 0.0004349500000000, 0.0039328500000000, 0.0003157400000000 ] - [ 0.0001494500000000, -0.0001840400000000, -0.0002383100000000 ] - [ -0.0000136400000000, 0.0012339200000000, -0.0000688300000000 ] - [ -0.0002763600000000, 0.0006993200000000, 0.0000782100000000 ] - [ 0.0007743000000000, 0.0019383700000000, 0.0004070100000000 ] - [ -0.0005707800000000, 0.0009206000000000, -0.0002266200000000 ] - [ -0.0001432900000000, 0.0001113000000000, -0.0003422400000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002820200000000, 0.0005903900000000, -0.0001070600000000 ] - [ -0.0003987600000000, -0.0022056800000000, 0.0004289000000000 ] - [ -0.0001321100000000, 0.0011951300000000, -0.0000896800000000 ] - [ -0.0001441100000000, -0.0019941400000000, -0.0002061000000000 ] - [ -0.0004263500000000, -0.0028711400000000, -0.0017484500000000 ] - [ 0.0003100600000000, -0.0000056500000000, 0.0003031300000000 ] - [ -0.0007649400000000, -0.0013011300000000, 0.0000227500000000 ] - [ 0.0002226500000000, 0.0008707200000000, 0.0000595800000000 ] - [ 0.0001434200000000, -0.0012680200000000, -0.0003056800000000 ] - [ -0.0003401600000000, 0.0011804400000000, -0.0000794300000000 ] - [ 0.0000875100000000, 0.0008094300000000, 0.0000918500000000 ] - [ 0.0012357600000000, -0.0000729400000000, 0.0006953700000000 ] - [ -0.0000699100000000, -0.0020924000000000, 0.0001658400000000 ] - [ 0.0005261700000000, -0.0002776100000000, 0.0001839100000000 ] - [ -0.0003028900000000, -0.0084078400000000, 0.0031451400000000 ] - [ -0.0074329800000000, 0.0111008800000000, 0.0006035600000000 ] - [ 0.0004127100000000, 0.0044319500000000, -0.0007446700000000 ] - [ -0.0004367300000000, 0.0090276100000000, -0.0010822200000000 ] - [ 0.0002230000000000, 0.0014600000000000, 0.0005301300000000 ] - [ -0.0000550500000000, 0.0008117700000000, 0.0001327200000000 ] - [ -0.0015280200000000, -0.0015805000000000, -0.0005645900000000 ] - [ 0.0031555300000000, 0.0035405400000000, -0.0006687000000000 ] - [ -0.0027939500000000, 0.0005137200000000, -0.0013632300000000 ] - [ 0.0010653500000000, -0.0007524900000000, -0.0001488000000000 ] - [ 0.0000841500000000, -0.0017883400000000, 0.0001696000000000 ] - [ -0.0823656000000000, -0.0918856400000000, -0.0022152600000000 ] - [ 0.0009070200000000, 0.0009237800000000, -0.0006112700000000 ] - [ 0.0025523400000000, -0.0004350600000000, 0.0017080400000000 ] - [ -0.0007428200000000, 0.0024690200000000, -0.0019844500000000 ] - [ -0.0010570300000000, 0.0044838000000000, 0.0018164300000000 ] - [ 0.0002096600000000, 0.0046422400000000, 0.0015917600000000 ] - [ 0.0002738400000000, 0.0017561300000000, -0.0000319100000000 ] - [ 0.0014124000000000, 0.0012050900000000, 0.0004486200000000 ] - [ 0.0001127000000000, -0.0000782000000000, -0.0001314100000000 ] - [ -0.0011925400000000, -0.0016071900000000, -0.0012212600000000 ] - [ 0.0001042300000000, -0.0015485500000000, 0.0010875400000000 ] - [ -0.0001791100000000, 0.0009526800000000, 0.0006452900000000 ] - [ 0.0007822100000000, -0.0004589100000000, 0.0002484300000000 ] - [ 0.0199737300000000, 0.0078415500000000, -0.0009461100000000 ] - [ -0.0002490700000000, 0.0012622400000000, 0.0004024600000000 ] - [ 0.1123049900000000, 0.0958537100000000, -0.0002285000000000 ] - [ -0.0002025600000000, 0.0008637900000000, -0.0007612100000000 ] - [ 0.0006108400000000, 0.0007486500000000, 0.0000335500000000 ] - [ -0.0223008200000000, -0.0083240300000000, 0.0147533000000000 ] - [ 0.0012024000000000, 0.0043251100000000, 0.0016609900000000 ] - [ -0.0018266700000000, -0.0032991400000000, -0.0002886900000000 ] - [ 0.0014202100000000, 0.0001339600000000, -0.0018981200000000 ] - [ -0.0233065900000000, -0.0012678900000000, -0.0125442900000000 ] - [ -0.0013468100000000, -0.0006244400000000, -0.0001289700000000 ] - [ 0.0002185400000000, 0.0011162400000000, 0.0001199900000000 ] - [ 0.0006296200000000, -0.0021141900000000, 0.0005063300000000 ] - [ -0.0004598700000000, 0.0011353600000000, -0.0005078300000000 ] - [ -0.0003869400000000, -0.0004024800000000, 0.0002379600000000 ] - [ -0.0009686400000000, 0.0001940900000000, -0.0006146400000000 ] - [ 0.0023818000000000, -0.0002113500000000, -0.0003955500000000 ] - [ 0.0009134200000000, -0.0003917400000000, 0.0014124300000000 ] - [ -0.0001942300000000, -0.0009298000000000, 0.0003352200000000 ] - [ 0.0001034400000000, -0.0029780800000000, -0.0012369000000000 ] - [ -0.0017036100000000, -0.0001056200000000, -0.0020320300000000 ] - [ -0.0007838600000000, 0.0009009100000000, -0.0006825700000000 ] - [ 0.0001179600000000, -0.0039769400000000, -0.0008752700000000 ] - [ 0.0018627600000000, -0.0013823600000000, 0.0023788100000000 ] - [ 0.0001534900000000, -0.0011599700000000, -0.0002769000000000 ] - [ 0.0006457500000000, -0.0031159300000000, -0.0002071300000000 ] - [ -0.0003656200000000, -0.0009065600000000, 0.0000202200000000 ] - [ 0.0002519900000000, -0.0012325600000000, 0.0001601800000000 ] - [ -0.0004771400000000, -0.0004205200000000, 0.0002654100000000 ] - [ -0.0000124400000000, -0.0005171400000000, -0.0000240500000000 ] - [ -0.0002289300000000, -0.0011399900000000, -0.0000858700000000 ] - [ -0.0009286100000000, -0.0004391100000000, -0.0003749300000000 ] - [ 0.0002078300000000, -0.0006903200000000, 0.0007725200000000 ] - [ -0.0004346700000000, -0.0005015500000000, -0.0001100400000000 ] - [ -0.0015560600000000, -0.0004054600000000, -0.0001871700000000 ] - [ -0.0002367200000000, -0.0040425800000000, 0.0001855000000000 ] - [ 0.0000016900000000, -0.0001000500000000, -0.0003457600000000 ] - [ 0.0005545900000000, -0.0017282700000000, -0.0002301300000000 ] - [ 0.0001276600000000, -0.0009881400000000, 0.0005067200000000 ] - [ -0.0002333300000000, -0.0014548000000000, -0.0007041700000000 ] - [ 0.0008171800000000, -0.0010111600000000, 0.0001781400000000 ] - [ 0.0005276800000000, 0.0001526900000000, 0.0009826500000000 ]- atom: 41 displacement: [ -0.0042108778181787, 0.0000000000000000, 0.0090701988953038 ] forces: - [ -0.0002114900000000, -0.0005295800000000, 0.0000289400000000 ] - [ -0.0014093500000000, -0.0001189000000000, 0.0013651800000000 ] - [ -0.0001327400000000, 0.0003343000000000, -0.0001890300000000 ] - [ -0.0003940500000000, 0.0001475900000000, 0.0017164800000000 ] - [ 0.0012578500000000, 0.0016748700000000, 0.0048440600000000 ] - [ 0.0000894600000000, -0.0005219200000000, -0.0003015100000000 ] - [ 0.0009902500000000, -0.0003336800000000, -0.0005494900000000 ] - [ 0.0001545300000000, -0.0000678400000000, 0.0001552800000000 ] - [ -0.0001589800000000, 0.0007743900000000, 0.0009541900000000 ] - [ 0.0001389300000000, 0.0006501100000000, -0.0000328700000000 ] - [ 0.0001305500000000, -0.0001543900000000, -0.0000032500000000 ] - [ -0.0002919400000000, -0.0009200500000000, 0.0001067600000000 ] - [ -0.0001170500000000, 0.0001467500000000, -0.0000470300000000 ] - [ 0.0004100400000000, 0.0003849700000000, 0.0000982600000000 ] - [ 0.0009222300000000, -0.0093324900000000, -0.0222325600000000 ] - [ -0.0030942800000000, -0.0056229300000000, 0.0015493900000000 ] - [ -0.0003896500000000, 0.0003542500000000, -0.0001034100000000 ] - [ -0.0020603000000000, 0.0076004300000000, -0.0000179200000000 ] - [ 0.0003066800000000, -0.0002777300000000, 0.0002118500000000 ] - [ 0.0001962300000000, -0.0001932400000000, 0.0001669400000000 ] - [ 0.0026762600000000, 0.0039970900000000, -0.0031595600000000 ] - [ -0.0010158000000000, 0.0000156000000000, 0.0004663100000000 ] - [ 0.0026649500000000, -0.0020017600000000, -0.0024817100000000 ] - [ -0.0003041100000000, -0.0001403100000000, 0.0001275100000000 ] - [ 0.0004023700000000, 0.0003697800000000, 0.0000587700000000 ] - [ -0.1286324700000000, -0.0302469400000000, 0.0530663800000000 ] - [ 0.0003039700000000, -0.0005362900000000, 0.0001504800000000 ] - [ 0.0017355200000000, -0.0025482000000000, -0.0026879200000000 ] - [ 0.0002494300000000, -0.0001666200000000, 0.0010351800000000 ] - [ -0.0005973600000000, -0.0010433500000000, 0.0010750800000000 ] - [ 0.0006548100000000, 0.0010868200000000, -0.0008868300000000 ] - [ 0.0005394900000000, 0.0000729000000000, -0.0000658900000000 ] - [ -0.0008189600000000, -0.0003423900000000, 0.0008668100000000 ] - [ 0.0001655000000000, -0.0000793900000000, -0.0002363000000000 ] - [ 0.0000125300000000, -0.0001657300000000, -0.0003801200000000 ] - [ 0.0004481900000000, -0.0002638800000000, 0.0003007000000000 ] - [ -0.0002506900000000, 0.0001803700000000, 0.0002740500000000 ] - [ -0.0006922000000000, 0.0006610400000000, -0.0001524900000000 ] - [ -0.0202855100000000, 0.0042303100000000, -0.0088742800000000 ] - [ -0.0001572100000000, -0.0001038000000000, 0.0001218500000000 ] - [ 0.1603445000000000, 0.0472614000000000, -0.0552105300000000 ] - [ 0.0001957500000000, 0.0000580900000000, -0.0003085700000000 ] - [ -0.0016162200000000, -0.0002386600000000, 0.0029282500000000 ] - [ -0.0251370800000000, -0.0260264900000000, 0.0134878900000000 ] - [ 0.0003281600000000, -0.0023775600000000, 0.0033211700000000 ] - [ 0.0011890500000000, 0.0001908000000000, -0.0002871900000000 ] - [ -0.0005961000000000, -0.0007230900000000, 0.0017023600000000 ] - [ 0.0148203000000000, 0.0075480200000000, 0.0007603900000000 ] - [ 0.0000787700000000, -0.0006258400000000, -0.0004217500000000 ] - [ -0.0002748100000000, -0.0003562300000000, 0.0002326600000000 ] - [ 0.0002597600000000, -0.0016790500000000, -0.0004343200000000 ] - [ -0.0001615500000000, -0.0002608500000000, -0.0008861500000000 ] - [ -0.0001273200000000, -0.0001914400000000, 0.0003191900000000 ] - [ -0.0001630600000000, 0.0001455200000000, 0.0005531300000000 ] - [ -0.0032419700000000, 0.0029465900000000, 0.0029565300000000 ] - [ 0.0006084300000000, 0.0009457400000000, 0.0021756400000000 ] - [ -0.0000134600000000, 0.0000824100000000, -0.0001595100000000 ] - [ 0.0009148000000000, 0.0004443100000000, -0.0011519600000000 ] - [ 0.0021969900000000, 0.0017131600000000, 0.0039819700000000 ] - [ -0.0000311000000000, -0.0002620300000000, 0.0009844200000000 ] - [ -0.0003627100000000, 0.0009301400000000, 0.0003495300000000 ] - [ -0.0005226900000000, 0.0008872400000000, -0.0011925900000000 ] - [ -0.0001070300000000, 0.0001652200000000, -0.0002230800000000 ] - [ -0.0000827900000000, 0.0003711000000000, 0.0001095100000000 ] - [ -0.0003667200000000, -0.0001676200000000, 0.0001547600000000 ] - [ 0.0002034400000000, -0.0002420900000000, 0.0003241900000000 ] - [ -0.0002744200000000, 0.0004365800000000, 0.0000640700000000 ] - [ 0.0000135900000000, 0.0001283400000000, -0.0003283200000000 ] - [ -0.0000034300000000, 0.0002595300000000, -0.0002676700000000 ] - [ 0.0001284800000000, 0.0007268900000000, 0.0004590300000000 ] - [ -0.0004122600000000, 0.0001289400000000, 0.0000383200000000 ] - [ -0.0003353600000000, 0.0001071800000000, 0.0002584000000000 ] - [ -0.0017541500000000, 0.0003496100000000, -0.0001418200000000 ] - [ 0.0007082100000000, -0.0020492700000000, 0.0005210800000000 ] - [ 0.0000723000000000, -0.0000982600000000, -0.0002730600000000 ] - [ -0.0001144600000000, -0.0004352800000000, 0.0000641200000000 ] - [ -0.0001116000000000, 0.0021799600000000, 0.0000604900000000 ] - [ 0.0005080900000000, 0.0005349200000000, -0.0005805600000000 ] - [ -0.0001876400000000, 0.0002005200000000, -0.0001913200000000 ] - [ -0.0000083100000000, 0.0000214200000000, -0.0000870200000000 ]- atom: 41 displacement: [ 0.0042108778181787, 0.0000000000000000, -0.0090701988953038 ] forces: - [ 0.0002116200000000, -0.0002535700000000, -0.0000285600000000 ] - [ 0.0012707300000000, 0.0000663700000000, -0.0013365000000000 ] - [ 0.0001329800000000, 0.0004493300000000, 0.0001898400000000 ] - [ 0.0003846900000000, 0.0012319700000000, -0.0017149400000000 ] - [ -0.0013671100000000, -0.0017465700000000, -0.0049793600000000 ] - [ -0.0000890100000000, -0.0008550700000000, 0.0003007200000000 ] - [ -0.0009829800000000, -0.0004491000000000, 0.0005470600000000 ] - [ -0.0001546100000000, 0.0000677400000000, -0.0001557200000000 ] - [ 0.0001663400000000, 0.0000027600000000, -0.0009424300000000 ] - [ -0.0001383200000000, 0.0007292800000000, 0.0000334700000000 ] - [ -0.0001310900000000, 0.0001541000000000, 0.0000044700000000 ] - [ 0.0003005900000000, -0.0004523400000000, -0.0000979800000000 ] - [ -0.0001892100000000, -0.0003966600000000, -0.0002628600000000 ] - [ -0.0007157900000000, -0.0001329400000000, -0.0004042700000000 ] - [ -0.0007806800000000, 0.0089992600000000, 0.0224967300000000 ] - [ 0.0034047200000000, 0.0058038200000000, -0.0012441100000000 ] - [ 0.0000744800000000, -0.0006054200000000, -0.0002046200000000 ] - [ 0.0017742000000000, -0.0073613300000000, -0.0003121000000000 ] - [ 0.0000061200000000, 0.0000279600000000, 0.0000990200000000 ] - [ 0.0001128700000000, 0.0004424400000000, 0.0001458400000000 ] - [ -0.0018884800000000, -0.0043909500000000, 0.0031025500000000 ] - [ 0.0010044800000000, -0.0006334800000000, -0.0004605400000000 ] - [ -0.0026484200000000, 0.0026044600000000, 0.0024784500000000 ] - [ -0.0004843100000000, -0.0002844500000000, -0.0000895200000000 ] - [ -0.0011922400000000, 0.0000563800000000, -0.0000183500000000 ] - [ 0.1323188300000000, 0.0318788800000000, -0.0519963100000000 ] - [ 0.0004924600000000, 0.0001093400000000, -0.0001884700000000 ] - [ -0.0017314600000000, 0.0019079900000000, 0.0026513000000000 ] - [ -0.0002479500000000, 0.0007763100000000, -0.0010262300000000 ] - [ -0.0002055400000000, 0.0006206100000000, -0.0010103700000000 ] - [ -0.0014516900000000, -0.0006700400000000, 0.0009153100000000 ] - [ 0.0002553500000000, 0.0003529700000000, 0.0000304700000000 ] - [ 0.0005625700000000, 0.0002529400000000, -0.0008111000000000 ] - [ 0.0004439500000000, -0.0000821100000000, -0.0001655800000000 ] - [ -0.0003942100000000, -0.0000950400000000, -0.0002548800000000 ] - [ -0.0000635600000000, 0.0000030900000000, 0.0003339000000000 ] - [ 0.0000975800000000, 0.0001023400000000, 0.0003085600000000 ] - [ 0.0003053300000000, -0.0003951800000000, -0.0004860100000000 ] - [ 0.0201815700000000, -0.0043617000000000, 0.0085497600000000 ] - [ 0.0003523900000000, 0.0001920200000000, 0.0003817500000000 ] - [ -0.1636682900000000, -0.0489850000000000, 0.0544872700000000 ] - [ 0.0004124700000000, 0.0001038300000000, -0.0000936400000000 ] - [ 0.0010832100000000, 0.0007142200000000, -0.0026157500000000 ] - [ 0.0255417900000000, 0.0266943500000000, -0.0141332500000000 ] - [ -0.0005005900000000, 0.0024417200000000, -0.0037921700000000 ] - [ -0.0009330700000000, -0.0000970400000000, 0.0002389900000000 ] - [ -0.0000180800000000, 0.0005586800000000, -0.0012858500000000 ] - [ -0.0155640300000000, -0.0074885000000000, -0.0005315200000000 ] - [ -0.0003216700000000, 0.0007101800000000, 0.0004685500000000 ] - [ 0.0004707800000000, 0.0002659800000000, 0.0002696600000000 ] - [ -0.0001028400000000, 0.0013857600000000, -0.0001506700000000 ] - [ 0.0006955300000000, -0.0002242100000000, 0.0005845600000000 ] - [ -0.0000264500000000, -0.0000919400000000, 0.0002643500000000 ] - [ 0.0006941900000000, 0.0003406400000000, -0.0008505800000000 ] - [ 0.0034549300000000, -0.0030054800000000, -0.0029827800000000 ] - [ -0.0002282900000000, -0.0006793700000000, -0.0015312300000000 ] - [ -0.0002291800000000, -0.0001682900000000, 0.0002079800000000 ] - [ -0.0003039100000000, -0.0006179200000000, 0.0007486100000000 ] - [ -0.0025094600000000, -0.0019521500000000, -0.0045631500000000 ] - [ 0.0004113900000000, -0.0000020400000000, -0.0003349500000000 ] - [ 0.0002103800000000, -0.0006324700000000, 0.0002395200000000 ] - [ 0.0001347600000000, -0.0006198400000000, 0.0005503600000000 ] - [ -0.0000909800000000, -0.0002536200000000, -0.0002802800000000 ] - [ 0.0002803400000000, -0.0002776600000000, 0.0003891200000000 ] - [ -0.0001718000000000, -0.0003198200000000, 0.0001440900000000 ] - [ 0.0004093000000000, 0.0004046300000000, -0.0007246900000000 ] - [ -0.0002647200000000, 0.0000505400000000, 0.0002342000000000 ] - [ 0.0001382200000000, 0.0001539400000000, -0.0002545500000000 ] - [ -0.0001964200000000, -0.0001704100000000, -0.0002344700000000 ] - [ 0.0001224200000000, -0.0006276700000000, -0.0005053500000000 ] - [ -0.0001976300000000, -0.0002918700000000, 0.0003651200000000 ] - [ -0.0002776400000000, 0.0000533100000000, 0.0001422600000000 ] - [ 0.0015096400000000, -0.0002583100000000, 0.0002025400000000 ] - [ -0.0005125100000000, 0.0019755800000000, -0.0000167800000000 ] - [ 0.0000786800000000, -0.0001827900000000, -0.0003076800000000 ] - [ 0.0006522300000000, -0.0000494600000000, -0.0003606300000000 ] - [ -0.0000309000000000, -0.0024293800000000, 0.0004957500000000 ] - [ 0.0000329100000000, -0.0000486600000000, 0.0002793700000000 ] - [ 0.0004290200000000, -0.0002856900000000, 0.0001415800000000 ] - [ 0.0003890800000000, 0.0002398100000000, 0.0007176800000000 ]