# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d0084b5-5bc1-4ffe-81a4-e369a37552a2/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 K2CaH8(N3O)4 / Ccce (68) / materials id 707762](https://mdr.nims.go.jp/datasets/4c9aea7b-ef0c-4212-b48d-7f392786a1ff) ## 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: "Ccce" number: 68 Hall_symbol: "C 2 2 -1bc"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: - [ 9.287017349999999, -5.372184920000000, 0.000000000000000 ] # a - [ 9.287017349999999, 5.372184920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.090397950000000 ] # c points: - symbol: K # 1 coordinates: [ 0.332936140000000, 0.332936140000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.167063860000000, 0.167063860000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.832936140000000, 0.832936140000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.667063860000000, 0.667063860000000, 0.500000000000000 ] mass: 39.098300 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: H # 7 coordinates: [ 0.295325810000000, 0.871261410000000, 0.346225750000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.628738590000000, 0.204674190000000, 0.846225750000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.371261410000000, 0.795325810000000, 0.846225750000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.704674190000000, 0.128738590000000, 0.346225750000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.204674190000000, 0.628738590000000, 0.153774250000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.871261410000000, 0.295325810000000, 0.653774250000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.128738590000000, 0.704674190000000, 0.653774250000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.795325810000000, 0.371261410000000, 0.153774250000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.278611750000000, 0.005827730000000, 0.479097010000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.494172270000000, 0.221388250000000, 0.979097010000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.505827730000000, 0.778611750000000, 0.979097010000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.721388250000000, 0.994172270000000, 0.479097010000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.221388250000000, 0.494172270000000, 0.020902990000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.005827730000000, 0.278611750000000, 0.520902990000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.994172270000000, 0.721388250000000, 0.520902990000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.778611750000000, 0.505827730000000, 0.020902990000000 ] mass: 1.007940 - symbol: N # 23 coordinates: [ 0.373074810000000, 0.056081430000000, 0.652877850000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.443918570000000, 0.126925190000000, 0.152877850000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.556081430000000, 0.873074810000000, 0.152877850000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.626925190000000, 0.943918570000000, 0.652877850000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.126925190000000, 0.443918570000000, 0.847122150000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.056081430000000, 0.373074810000000, 0.347122150000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.943918570000000, 0.626925190000000, 0.347122150000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.873074810000000, 0.556081430000000, 0.847122150000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.651704090000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151704090000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.848295910000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348295910000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.328984890000000, 0.593122670000000, 0.653683720000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.906877330000000, 0.171015110000000, 0.153683720000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.093122670000000, 0.828984890000000, 0.153683720000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.671015110000000, 0.406877330000000, 0.653683720000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.171015110000000, 0.906877330000000, 0.846316280000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.593122670000000, 0.328984890000000, 0.346316280000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.406877330000000, 0.671015110000000, 0.346316280000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.828984890000000, 0.093122670000000, 0.846316280000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.867771450000000, 0.132228550000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.367771450000000, 0.632228550000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.632228550000000, 0.367771450000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.132228550000000, 0.867771450000000, 0.000000000000000 ] mass: 14.006700 - symbol: O # 47 coordinates: [ 0.225882110000000, 0.974852690000000, 0.375204960000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.525147310000000, 0.274117890000000, 0.875204960000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.474852690000000, 0.725882110000000, 0.875204960000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.774117890000000, 0.025147310000000, 0.375204960000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.274117890000000, 0.525147310000000, 0.124795040000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.974852690000000, 0.225882110000000, 0.624795040000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.025147310000000, 0.774117890000000, 0.624795040000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.725882110000000, 0.474852690000000, 0.124795040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.053838598675602, -0.093072000954129, 0.000000000000000 ] # a* - [ 0.053838598675602, 0.093072000954129, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164192883323823 ] # c*unit_cell: lattice: - [ 18.574034699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.744369839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.090397950000000 ] # c points: - symbol: K # 1 coordinates: [ 0.332936140000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.667063860000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.332936140000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.667063860000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.832936140000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.167063860000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.832936140000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.167063860000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.583293610000000, 0.287967800000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.916706390000000, 0.287967800000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.583293610000000, 0.212032200000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.916706390000000, 0.212032200000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.416706390000000, 0.212032200000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.083293610000000, 0.212032200000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.416706390000000, 0.287967800000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.083293610000000, 0.287967800000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.642219740000000, 0.363607990000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.857780260000000, 0.363607990000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.642219740000000, 0.136392010000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.857780260000000, 0.136392010000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.357780260000000, 0.136392010000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.142219740000000, 0.136392010000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.357780260000000, 0.363607990000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.142219740000000, 0.363607990000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.083293610000000, 0.787967800000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 30 coordinates: [ 0.416706390000000, 0.787967800000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 31 coordinates: [ 0.083293610000000, 0.712032200000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 32 coordinates: [ 0.416706390000000, 0.712032200000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 33 coordinates: [ 0.916706390000000, 0.712032200000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 34 coordinates: [ 0.583293610000000, 0.712032200000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 35 coordinates: [ 0.916706390000000, 0.787967800000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.583293610000000, 0.787967800000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 37 coordinates: [ 0.142219740000000, 0.863607990000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 38 coordinates: [ 0.357780260000000, 0.863607990000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 39 coordinates: [ 0.142219740000000, 0.636392010000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 40 coordinates: [ 0.357780260000000, 0.636392010000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 41 coordinates: [ 0.857780260000000, 0.636392010000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 42 coordinates: [ 0.642219740000000, 0.636392010000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 43 coordinates: [ 0.857780260000000, 0.863607990000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 44 coordinates: [ 0.642219740000000, 0.863607990000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 28 - symbol: N # 45 coordinates: [ 0.714578120000000, 0.341503310000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.785421880000000, 0.341503310000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.714578120000000, 0.158496690000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.785421880000000, 0.158496690000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.285421880000000, 0.158496690000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.214578120000000, 0.158496690000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.285421880000000, 0.341503310000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.214578120000000, 0.341503310000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.651704090000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.151704090000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.848295910000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.250000000000000, 0.250000000000000, 0.348295910000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.461053780000000, 0.132068890000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.538946220000000, 0.632068890000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.461053780000000, 0.367931110000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.538946220000000, 0.867931110000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.538946220000000, 0.367931110000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.461053780000000, 0.867931110000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.538946220000000, 0.132068890000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.461053780000000, 0.632068890000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.500000000000000, 0.632228550000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.132228550000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.500000000000000, 0.867771450000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.500000000000000, 0.367771450000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 68 - symbol: N # 69 coordinates: [ 0.214578120000000, 0.841503310000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 70 coordinates: [ 0.285421880000000, 0.841503310000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 71 coordinates: [ 0.214578120000000, 0.658496690000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 72 coordinates: [ 0.285421880000000, 0.658496690000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 73 coordinates: [ 0.785421880000000, 0.658496690000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 74 coordinates: [ 0.714578120000000, 0.658496690000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 75 coordinates: [ 0.785421880000000, 0.841503310000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 76 coordinates: [ 0.714578120000000, 0.841503310000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 77 coordinates: [ 0.250000000000000, 0.750000000000000, 0.651704090000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.151704090000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 79 coordinates: [ 0.750000000000000, 0.750000000000000, 0.848295910000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.348295910000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 81 coordinates: [ 0.961053780000000, 0.632068890000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 82 coordinates: [ 0.038946220000000, 0.132068890000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 83 coordinates: [ 0.961053780000000, 0.867931110000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 84 coordinates: [ 0.038946220000000, 0.367931110000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 85 coordinates: [ 0.038946220000000, 0.867931110000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 86 coordinates: [ 0.961053780000000, 0.367931110000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 87 coordinates: [ 0.038946220000000, 0.632068890000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 88 coordinates: [ 0.961053780000000, 0.132068890000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 89 coordinates: [ 0.000000000000000, 0.132228550000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 90 coordinates: [ 0.000000000000000, 0.632228550000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 91 coordinates: [ 0.000000000000000, 0.367771450000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 92 coordinates: [ 0.000000000000000, 0.867771450000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 68 - symbol: O # 93 coordinates: [ 0.600367400000000, 0.374485290000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.399632600000000, 0.874485290000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.600367400000000, 0.125514710000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.399632600000000, 0.625514710000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.399632600000000, 0.125514710000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.600367400000000, 0.625514710000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 99 coordinates: [ 0.399632600000000, 0.374485290000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.600367400000000, 0.874485290000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.100367400000000, 0.874485290000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 102 coordinates: [ 0.899632600000000, 0.374485290000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 103 coordinates: [ 0.100367400000000, 0.625514710000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 104 coordinates: [ 0.899632600000000, 0.125514710000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 105 coordinates: [ 0.899632600000000, 0.625514710000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.100367400000000, 0.125514710000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 107 coordinates: [ 0.899632600000000, 0.874485290000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 108 coordinates: [ 0.100367400000000, 0.374485290000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 100supercell: lattice: - [ 18.574034699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.744369839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.090397950000000 ] # c points: - symbol: K # 1 coordinates: [ 0.332936140000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.667063860000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.332936140000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.667063860000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.832936140000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.167063860000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.832936140000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.167063860000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.583293610000000, 0.287967800000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.916706390000000, 0.287967800000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.583293610000000, 0.212032200000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.916706390000000, 0.212032200000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.416706390000000, 0.212032200000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.083293610000000, 0.212032200000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.416706390000000, 0.287967800000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.083293610000000, 0.287967800000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.642219740000000, 0.363607990000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.857780260000000, 0.363607990000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.642219740000000, 0.136392010000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.857780260000000, 0.136392010000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.357780260000000, 0.136392010000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.142219740000000, 0.136392010000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.357780260000000, 0.363607990000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.142219740000000, 0.363607990000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.083293610000000, 0.787967800000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 30 coordinates: [ 0.416706390000000, 0.787967800000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 31 coordinates: [ 0.083293610000000, 0.712032200000000, 0.846225750000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 32 coordinates: [ 0.416706390000000, 0.712032200000000, 0.346225750000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 33 coordinates: [ 0.916706390000000, 0.712032200000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 34 coordinates: [ 0.583293610000000, 0.712032200000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 35 coordinates: [ 0.916706390000000, 0.787967800000000, 0.653774250000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.583293610000000, 0.787967800000000, 0.153774250000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 37 coordinates: [ 0.142219740000000, 0.863607990000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 38 coordinates: [ 0.357780260000000, 0.863607990000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 39 coordinates: [ 0.142219740000000, 0.636392010000000, 0.979097010000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 40 coordinates: [ 0.357780260000000, 0.636392010000000, 0.479097010000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 41 coordinates: [ 0.857780260000000, 0.636392010000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 42 coordinates: [ 0.642219740000000, 0.636392010000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 43 coordinates: [ 0.857780260000000, 0.863607990000000, 0.520902990000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 44 coordinates: [ 0.642219740000000, 0.863607990000000, 0.020902990000000 ] mass: 1.007940 reduced_to: 28 - symbol: N # 45 coordinates: [ 0.714578120000000, 0.341503310000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.785421880000000, 0.341503310000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.714578120000000, 0.158496690000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.785421880000000, 0.158496690000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.285421880000000, 0.158496690000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.214578120000000, 0.158496690000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.285421880000000, 0.341503310000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.214578120000000, 0.341503310000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.750000000000000, 0.250000000000000, 0.651704090000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.151704090000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.848295910000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.250000000000000, 0.250000000000000, 0.348295910000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.461053780000000, 0.132068890000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.538946220000000, 0.632068890000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.461053780000000, 0.367931110000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.538946220000000, 0.867931110000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.538946220000000, 0.367931110000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.461053780000000, 0.867931110000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.538946220000000, 0.132068890000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.461053780000000, 0.632068890000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.500000000000000, 0.632228550000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.132228550000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.500000000000000, 0.867771450000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.500000000000000, 0.367771450000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 68 - symbol: N # 69 coordinates: [ 0.214578120000000, 0.841503310000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 70 coordinates: [ 0.285421880000000, 0.841503310000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 71 coordinates: [ 0.214578120000000, 0.658496690000000, 0.152877850000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 72 coordinates: [ 0.285421880000000, 0.658496690000000, 0.652877850000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 73 coordinates: [ 0.785421880000000, 0.658496690000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 74 coordinates: [ 0.714578120000000, 0.658496690000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 75 coordinates: [ 0.785421880000000, 0.841503310000000, 0.347122150000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 76 coordinates: [ 0.714578120000000, 0.841503310000000, 0.847122150000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 77 coordinates: [ 0.250000000000000, 0.750000000000000, 0.651704090000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.151704090000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 79 coordinates: [ 0.750000000000000, 0.750000000000000, 0.848295910000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.348295910000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 81 coordinates: [ 0.961053780000000, 0.632068890000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 82 coordinates: [ 0.038946220000000, 0.132068890000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 83 coordinates: [ 0.961053780000000, 0.867931110000000, 0.153683720000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 84 coordinates: [ 0.038946220000000, 0.367931110000000, 0.653683720000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 85 coordinates: [ 0.038946220000000, 0.867931110000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 86 coordinates: [ 0.961053780000000, 0.367931110000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 87 coordinates: [ 0.038946220000000, 0.632068890000000, 0.346316280000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 88 coordinates: [ 0.961053780000000, 0.132068890000000, 0.846316280000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 89 coordinates: [ 0.000000000000000, 0.132228550000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 90 coordinates: [ 0.000000000000000, 0.632228550000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 91 coordinates: [ 0.000000000000000, 0.367771450000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 92 coordinates: [ 0.000000000000000, 0.867771450000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 68 - symbol: O # 93 coordinates: [ 0.600367400000000, 0.374485290000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.399632600000000, 0.874485290000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.600367400000000, 0.125514710000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.399632600000000, 0.625514710000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 97 coordinates: [ 0.399632600000000, 0.125514710000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.600367400000000, 0.625514710000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 99 coordinates: [ 0.399632600000000, 0.374485290000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.600367400000000, 0.874485290000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.100367400000000, 0.874485290000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 102 coordinates: [ 0.899632600000000, 0.374485290000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 103 coordinates: [ 0.100367400000000, 0.625514710000000, 0.875204960000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 104 coordinates: [ 0.899632600000000, 0.125514710000000, 0.375204960000000 ] mass: 15.999400 reduced_to: 96 - symbol: O # 105 coordinates: [ 0.899632600000000, 0.625514710000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.100367400000000, 0.125514710000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 98 - symbol: O # 107 coordinates: [ 0.899632600000000, 0.874485290000000, 0.624795040000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 108 coordinates: [ 0.100367400000000, 0.374485290000000, 0.124795040000000 ] mass: 15.999400 reduced_to: 100displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0256319000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001574700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014277100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009616500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010769400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012519700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011603800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002474200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010689500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017654700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016912500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011556600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005569200000000, 0.0008683800000000, -0.0001196700000000 ] - [ 0.0004858000000000, -0.0008160000000000, -0.0001039000000000 ] - [ 0.0000562800000000, 0.0008614500000000, -0.0000433300000000 ] - [ 0.0004642700000000, 0.0007137600000000, -0.0000991500000000 ] - [ 0.0000463200000000, 0.0012930200000000, -0.0002368800000000 ] - [ 0.0002573000000000, -0.0001705400000000, 0.0000132700000000 ] - [ -0.0008946600000000, 0.0016775200000000, 0.0002516200000000 ] - [ 0.0002050300000000, -0.0002697900000000, 0.0001299000000000 ] - [ 0.0013020500000000, -0.0005591700000000, 0.0008046300000000 ] - [ 0.0001868600000000, -0.0003706100000000, 0.0000527400000000 ] - [ 0.0015940800000000, 0.0005848500000000, 0.0008647900000000 ] - [ 0.0001759400000000, 0.0003767500000000, 0.0000728100000000 ] - [ -0.0042166600000000, 0.0008600700000000, -0.0015675700000000 ] - [ 0.0018440100000000, -0.0000887800000000, -0.0006769300000000 ] - [ -0.0032888100000000, -0.0007028400000000, -0.0018704100000000 ] - [ 0.0009964400000000, -0.0005474200000000, -0.0005686000000000 ] - [ 0.0002573000000000, 0.0001705400000000, -0.0000132700000000 ] - [ 0.0000463200000000, -0.0012930200000000, 0.0002368800000000 ] - [ 0.0002050300000000, 0.0002697900000000, -0.0001299000000000 ] - [ -0.0008946600000000, -0.0016775200000000, -0.0002516200000000 ] - [ 0.0004858000000000, 0.0008160000000000, 0.0001039000000000 ] - [ 0.0005569200000000, -0.0008683800000000, 0.0001196700000000 ] - [ 0.0004642700000000, -0.0007137600000000, 0.0000991500000000 ] - [ 0.0000562800000000, -0.0008614500000000, 0.0000433300000000 ] - [ 0.0018440100000000, 0.0000887800000000, 0.0006769300000000 ] - [ -0.0042166600000000, -0.0008600700000000, 0.0015675700000000 ] - [ 0.0009964400000000, 0.0005474200000000, 0.0005686000000000 ] - [ -0.0032888100000000, 0.0007028400000000, 0.0018704100000000 ] - [ 0.0001868600000000, 0.0003706100000000, -0.0000527400000000 ] - [ 0.0013020500000000, 0.0005591700000000, -0.0008046300000000 ] - [ 0.0001759400000000, -0.0003767500000000, -0.0000728100000000 ] - [ 0.0015940800000000, -0.0005848500000000, -0.0008647900000000 ] - [ -0.0009525000000000, 0.0012283600000000, 0.0000457300000000 ] - [ -0.0008085000000000, -0.0003780200000000, 0.0002186500000000 ] - [ -0.0012488700000000, -0.0014506900000000, 0.0000486400000000 ] - [ -0.0006674300000000, -0.0000252000000000, 0.0002132300000000 ] - [ 0.0027250900000000, -0.0013142700000000, -0.0009694100000000 ] - [ 0.0038387300000000, 0.0010420900000000, 0.0006744600000000 ] - [ 0.0041671000000000, 0.0047779700000000, 0.0001894000000000 ] - [ -0.0007181900000000, 0.0006440700000000, -0.0001738800000000 ] - [ 0.0006423400000000, -0.0011506000000000, -0.0004985200000000 ] - [ 0.0008951100000000, 0.0016310000000000, -0.0004922600000000 ] - [ 0.0011907900000000, -0.0008838000000000, 0.0004009100000000 ] - [ -0.0040468600000000, -0.0081557600000000, 0.0010622200000000 ] - [ 0.0024512800000000, 0.0009005200000000, 0.0020131400000000 ] - [ -0.0000996400000000, 0.0002429000000000, -0.0004602400000000 ] - [ 0.0008505300000000, -0.0004991800000000, -0.0009737100000000 ] - [ -0.0023056200000000, 0.0001388400000000, -0.0030813600000000 ] - [ -0.0000996400000000, -0.0002429000000000, 0.0004602400000000 ] - [ 0.0024512800000000, -0.0009005200000000, -0.0020131400000000 ] - [ -0.0023056200000000, -0.0001388400000000, 0.0030813600000000 ] - [ 0.0008505300000000, 0.0004991800000000, 0.0009737100000000 ] - [ -0.0003443200000000, -0.0000515500000000, -0.0004800900000000 ] - [ 0.0049952500000000, 0.0003713800000000, -0.0040220500000000 ] - [ 0.0049952500000000, -0.0003713800000000, 0.0040220500000000 ] - [ -0.0003443200000000, 0.0000515500000000, 0.0004800900000000 ] - [ 0.0038387300000000, -0.0010420900000000, -0.0006744600000000 ] - [ 0.0027250900000000, 0.0013142700000000, 0.0009694100000000 ] - [ -0.0007181900000000, -0.0006440700000000, 0.0001738800000000 ] - [ 0.0041671000000000, -0.0047779700000000, -0.0001894000000000 ] - [ -0.0008085000000000, 0.0003780200000000, -0.0002186500000000 ] - [ -0.0009525000000000, -0.0012283600000000, -0.0000457300000000 ] - [ -0.0006674300000000, 0.0000252000000000, -0.0002132300000000 ] - [ -0.0012488700000000, 0.0014506900000000, -0.0000486400000000 ] - [ -0.0040468600000000, 0.0081557600000000, -0.0010622200000000 ] - [ 0.0011907900000000, 0.0008838000000000, -0.0004009100000000 ] - [ 0.0008951100000000, -0.0016310000000000, 0.0004922600000000 ] - [ 0.0006423400000000, 0.0011506000000000, 0.0004985200000000 ] - [ -0.0004075500000000, 0.0001354900000000, -0.0002991400000000 ] - [ -0.0011642700000000, 0.0000579200000000, -0.0015429200000000 ] - [ -0.0005065900000000, -0.0001481000000000, -0.0002712000000000 ] - [ -0.0011333800000000, 0.0001766100000000, -0.0015015700000000 ] - [ -0.0011642700000000, -0.0000579200000000, 0.0015429200000000 ] - [ -0.0004075500000000, -0.0001354900000000, 0.0002991400000000 ] - [ -0.0011333800000000, -0.0001766100000000, 0.0015015700000000 ] - [ -0.0005065900000000, 0.0001481000000000, 0.0002712000000000 ] - [ 0.0008981900000000, -0.0001456300000000, 0.0012109900000000 ] - [ 0.0008749200000000, -0.0001989100000000, -0.0011956200000000 ] - [ 0.0008749200000000, 0.0001989100000000, 0.0011956200000000 ] - [ 0.0008981900000000, 0.0001456300000000, -0.0012109900000000 ] - [ -0.0013773600000000, 0.0000612700000000, -0.0009474500000000 ] - [ 0.0043344600000000, 0.0012182000000000, -0.0008356400000000 ] - [ -0.0018810200000000, -0.0013753700000000, -0.0009203900000000 ] - [ 0.0033694200000000, 0.0000986600000000, -0.0014639900000000 ] - [ 0.0043344600000000, -0.0012182000000000, 0.0008356400000000 ] - [ -0.0013773600000000, -0.0000612700000000, 0.0009474500000000 ] - [ 0.0033694200000000, -0.0000986600000000, 0.0014639900000000 ] - [ -0.0018810200000000, 0.0013753700000000, 0.0009203900000000 ] - [ -0.0018876400000000, 0.0003446800000000, -0.0008513800000000 ] - [ -0.0003922600000000, 0.0010045600000000, -0.0004853300000000 ] - [ -0.0013053300000000, -0.0009198300000000, -0.0006653400000000 ] - [ -0.0004268700000000, -0.0009228300000000, -0.0005240000000000 ] - [ -0.0003922600000000, -0.0010045600000000, 0.0004853300000000 ] - [ -0.0018876400000000, -0.0003446800000000, 0.0008513800000000 ] - [ -0.0004268700000000, 0.0009228300000000, 0.0005240000000000 ] - [ -0.0013053300000000, 0.0009198300000000, 0.0006653400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0260298300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007364100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020021600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015375000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004976400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018334000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005814200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008221700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010660500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017638400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016935200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011470900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007515600000000, -0.0017143100000000, -0.0000791100000000 ] - [ -0.0002877400000000, -0.0000365000000000, -0.0000954600000000 ] - [ -0.0002537000000000, -0.0000091700000000, -0.0001556200000000 ] - [ -0.0002663400000000, 0.0001384000000000, -0.0000998300000000 ] - [ 0.0001462100000000, -0.0004436800000000, 0.0004311900000000 ] - [ -0.0004537500000000, 0.0010259800000000, 0.0001872000000000 ] - [ 0.0010857800000000, -0.0025285700000000, -0.0000512200000000 ] - [ -0.0004002400000000, -0.0005778900000000, 0.0000687800000000 ] - [ -0.0000258500000000, -0.0003836500000000, 0.0001134800000000 ] - [ -0.0014647200000000, -0.0005729300000000, 0.0008674300000000 ] - [ -0.0003149200000000, 0.0003581300000000, 0.0000552300000000 ] - [ -0.0014545200000000, 0.0005664700000000, 0.0008477200000000 ] - [ 0.0029308400000000, 0.0000753500000000, 0.0006488600000000 ] - [ -0.0005711500000000, 0.0010422300000000, -0.0002459400000000 ] - [ 0.0020030800000000, -0.0002456300000000, 0.0009443100000000 ] - [ 0.0002894500000000, -0.0003961600000000, -0.0003552600000000 ] - [ -0.0004537500000000, -0.0010259800000000, -0.0001872000000000 ] - [ 0.0001462100000000, 0.0004436800000000, -0.0004311900000000 ] - [ -0.0004002400000000, 0.0005778900000000, -0.0000687800000000 ] - [ 0.0010857800000000, 0.0025285700000000, 0.0000512200000000 ] - [ -0.0002877400000000, 0.0000365000000000, 0.0000954600000000 ] - [ -0.0007515600000000, 0.0017143100000000, 0.0000791100000000 ] - [ -0.0002663400000000, -0.0001384000000000, 0.0000998300000000 ] - [ -0.0002537000000000, 0.0000091700000000, 0.0001556200000000 ] - [ -0.0005711500000000, -0.0010422300000000, 0.0002459400000000 ] - [ 0.0029308400000000, -0.0000753500000000, -0.0006488600000000 ] - [ 0.0002894500000000, 0.0003961600000000, 0.0003552600000000 ] - [ 0.0020030800000000, 0.0002456300000000, -0.0009443100000000 ] - [ -0.0014647200000000, 0.0005729300000000, -0.0008674300000000 ] - [ -0.0000258500000000, 0.0003836500000000, -0.0001134800000000 ] - [ -0.0014545200000000, -0.0005664700000000, -0.0008477200000000 ] - [ -0.0003149200000000, -0.0003581300000000, -0.0000552300000000 ] - [ 0.0005933200000000, -0.0000700700000000, 0.0002132400000000 ] - [ 0.0011631800000000, 0.0015288600000000, 0.0000405900000000 ] - [ 0.0008901300000000, 0.0002933400000000, 0.0002107800000000 ] - [ 0.0010282700000000, -0.0011347200000000, 0.0000457400000000 ] - [ -0.0023682700000000, 0.0001776700000000, 0.0007317900000000 ] - [ -0.0043004900000000, -0.0020727300000000, -0.0009879200000000 ] - [ -0.0038106700000000, -0.0036348500000000, -0.0004461100000000 ] - [ 0.0003426400000000, 0.0005360900000000, -0.0000881800000000 ] - [ -0.0006453800000000, 0.0011552700000000, -0.0004980300000000 ] - [ -0.0008892100000000, -0.0016229900000000, -0.0005037100000000 ] - [ -0.0011647300000000, 0.0008537400000000, 0.0006022300000000 ] - [ 0.0040284600000000, 0.0081586000000000, -0.0000740000000000 ] - [ -0.0015876100000000, -0.0007103000000000, -0.0037551200000000 ] - [ -0.0005950900000000, -0.0001554600000000, -0.0013419000000000 ] - [ -0.0001520500000000, 0.0004149000000000, -0.0008291500000000 ] - [ 0.0016135800000000, -0.0002186900000000, 0.0012998100000000 ] - [ -0.0005950900000000, 0.0001554600000000, 0.0013419000000000 ] - [ -0.0015876100000000, 0.0007103000000000, 0.0037551200000000 ] - [ 0.0016135800000000, 0.0002186900000000, -0.0012998100000000 ] - [ -0.0001520500000000, -0.0004149000000000, 0.0008291500000000 ] - [ 0.0003369600000000, -0.0002980400000000, 0.0004697900000000 ] - [ -0.0049660000000000, -0.0006932600000000, 0.0040541500000000 ] - [ -0.0049660000000000, 0.0006932600000000, -0.0040541500000000 ] - [ 0.0003369600000000, 0.0002980400000000, -0.0004697900000000 ] - [ -0.0043004900000000, 0.0020727300000000, 0.0009879200000000 ] - [ -0.0023682700000000, -0.0001776700000000, -0.0007317900000000 ] - [ 0.0003426400000000, -0.0005360900000000, 0.0000881800000000 ] - [ -0.0038106700000000, 0.0036348500000000, 0.0004461100000000 ] - [ 0.0011631800000000, -0.0015288600000000, -0.0000405900000000 ] - [ 0.0005933200000000, 0.0000700700000000, -0.0002132400000000 ] - [ 0.0010282700000000, 0.0011347200000000, -0.0000457400000000 ] - [ 0.0008901300000000, -0.0002933400000000, -0.0002107800000000 ] - [ 0.0040284600000000, -0.0081586000000000, 0.0000740000000000 ] - [ -0.0011647300000000, -0.0008537400000000, -0.0006022300000000 ] - [ -0.0008892100000000, 0.0016229900000000, 0.0005037100000000 ] - [ -0.0006453800000000, -0.0011552700000000, 0.0004980300000000 ] - [ 0.0011045900000000, -0.0000492800000000, -0.0015055000000000 ] - [ 0.0004678500000000, 0.0000253200000000, -0.0002616100000000 ] - [ 0.0012005400000000, 0.0000622000000000, -0.0015289600000000 ] - [ 0.0004406700000000, -0.0002647300000000, -0.0002987400000000 ] - [ 0.0004678500000000, -0.0000253200000000, 0.0002616100000000 ] - [ 0.0011045900000000, 0.0000492800000000, 0.0015055000000000 ] - [ 0.0004406700000000, 0.0002647300000000, 0.0002987400000000 ] - [ 0.0012005400000000, -0.0000622000000000, 0.0015289600000000 ] - [ -0.0008991800000000, -0.0002044700000000, -0.0012129000000000 ] - [ -0.0008724500000000, -0.0001500400000000, 0.0011933600000000 ] - [ -0.0008724500000000, 0.0001500400000000, -0.0011933600000000 ] - [ -0.0008991800000000, 0.0002044700000000, 0.0012129000000000 ] - [ 0.0000923500000000, 0.0017266800000000, -0.0004300700000000 ] - [ -0.0030224200000000, 0.0005351100000000, -0.0005029200000000 ] - [ 0.0005922700000000, -0.0004195800000000, -0.0004595400000000 ] - [ -0.0020808900000000, -0.0018765000000000, 0.0000871700000000 ] - [ -0.0030224200000000, -0.0005351100000000, 0.0005029200000000 ] - [ 0.0000923500000000, -0.0017266800000000, 0.0004300700000000 ] - [ -0.0020808900000000, 0.0018765000000000, -0.0000871700000000 ] - [ 0.0005922700000000, 0.0004195800000000, 0.0004595400000000 ] - [ 0.0006075700000000, 0.0014500700000000, -0.0005254000000000 ] - [ 0.0016750000000000, 0.0007779700000000, -0.0008911400000000 ] - [ 0.0000135600000000, -0.0008666000000000, -0.0007151300000000 ] - [ 0.0017101000000000, -0.0008634200000000, -0.0008524400000000 ] - [ 0.0016750000000000, -0.0007779700000000, 0.0008911400000000 ] - [ 0.0006075700000000, -0.0014500700000000, 0.0005254000000000 ] - [ 0.0017101000000000, 0.0008634200000000, 0.0008524400000000 ] - [ 0.0000135600000000, 0.0008666000000000, 0.0007151300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003602600000000, -0.0225287800000000, -0.0029287200000000 ] - [ -0.0002889500000000, 0.0003125900000000, -0.0000004100000000 ] - [ 0.0002896200000000, 0.0021464800000000, -0.0001034000000000 ] - [ -0.0002902700000000, -0.0004768800000000, 0.0000928100000000 ] - [ 0.0002888600000000, 0.0001606900000000, 0.0000222600000000 ] - [ -0.0002853000000000, -0.0019422700000000, -0.0001648400000000 ] - [ 0.0002889600000000, -0.0001616100000000, 0.0000166500000000 ] - [ -0.0002907500000000, 0.0017746900000000, -0.0001011600000000 ] - [ 0.0000057500000000, 0.0022703600000000, -0.0003019800000000 ] - [ -0.0000070200000000, -0.0039504200000000, -0.0005456800000000 ] - [ 0.0000003800000000, -0.0009005100000000, -0.0001633000000000 ] - [ 0.0000007800000000, 0.0008661000000000, -0.0001554500000000 ] - [ 0.0002973900000000, 0.0001811100000000, -0.0000772000000000 ] - [ 0.0000340500000000, -0.0003665900000000, -0.0000873800000000 ] - [ 0.0002010800000000, 0.0003546000000000, -0.0000176900000000 ] - [ 0.0000342700000000, 0.0003672400000000, -0.0000866800000000 ] - [ 0.0011537400000000, 0.0018675900000000, -0.0008484500000000 ] - [ -0.0004284000000000, 0.0007007200000000, 0.0000519900000000 ] - [ 0.0009903100000000, 0.0002697500000000, 0.0004170100000000 ] - [ -0.0004400400000000, -0.0006600500000000, 0.0000275600000000 ] - [ 0.0008408200000000, -0.0004534200000000, 0.0005597500000000 ] - [ -0.0006237100000000, -0.0004456300000000, 0.0004399000000000 ] - [ 0.0008569100000000, 0.0004649000000000, 0.0005042200000000 ] - [ -0.0006329800000000, 0.0004487700000000, 0.0004479100000000 ] - [ -0.0005039000000000, 0.0003295400000000, -0.0008480300000000 ] - [ -0.0008673100000000, 0.0000269500000000, 0.0002735300000000 ] - [ 0.0002033200000000, 0.0007355300000000, 0.0000340600000000 ] - [ -0.0006715600000000, 0.0000328400000000, 0.0002355000000000 ] - [ 0.0002305600000000, -0.0001498800000000, -0.0001472400000000 ] - [ -0.0009500300000000, 0.0010184700000000, -0.0010350900000000 ] - [ 0.0002420700000000, 0.0001895800000000, -0.0001713900000000 ] - [ -0.0007768000000000, 0.0011244400000000, 0.0002112700000000 ] - [ 0.0001643900000000, 0.0004874800000000, 0.0001120900000000 ] - [ -0.0004957700000000, 0.0010358300000000, 0.0001217200000000 ] - [ 0.0001638700000000, -0.0004842300000000, 0.0001127000000000 ] - [ -0.0003980900000000, -0.0004936700000000, 0.0001818400000000 ] - [ 0.0021402000000000, -0.0009119000000000, 0.0011886500000000 ] - [ -0.0007657200000000, -0.0006036500000000, 0.0000708300000000 ] - [ 0.0019505500000000, 0.0009744100000000, 0.0011565600000000 ] - [ -0.0014809300000000, 0.0016704800000000, 0.0009555500000000 ] - [ -0.0006571300000000, 0.0004980300000000, -0.0004829100000000 ] - [ 0.0004365200000000, 0.0004889500000000, -0.0003592500000000 ] - [ -0.0006469800000000, -0.0004940200000000, -0.0004735000000000 ] - [ 0.0004208200000000, -0.0004768400000000, -0.0004160300000000 ] - [ -0.0003566200000000, 0.0006274800000000, 0.0000894200000000 ] - [ 0.0001248700000000, 0.0004060700000000, 0.0001332800000000 ] - [ -0.0003913900000000, -0.0006402900000000, 0.0001073300000000 ] - [ 0.0001534300000000, -0.0004560200000000, 0.0001372700000000 ] - [ 0.0007962100000000, 0.0001668300000000, 0.0025320800000000 ] - [ -0.0026190300000000, 0.0000134000000000, -0.0010030800000000 ] - [ 0.0007703500000000, -0.0006043800000000, 0.0000759000000000 ] - [ 0.0021099400000000, -0.0031974400000000, -0.0000674800000000 ] - [ 0.0001013500000000, -0.0001762100000000, -0.0005123200000000 ] - [ 0.0001255400000000, 0.0002410100000000, -0.0005079800000000 ] - [ -0.0038358600000000, 0.0062411400000000, 0.0009588000000000 ] - [ -0.0009607300000000, 0.0034906300000000, -0.0004652200000000 ] - [ 0.0005913900000000, 0.0018464000000000, 0.0007752600000000 ] - [ 0.0001991400000000, -0.0000653400000000, -0.0003835500000000 ] - [ -0.0002480500000000, -0.0007975400000000, -0.0004788300000000 ] - [ 0.0013718300000000, 0.0001159900000000, 0.0014191500000000 ] - [ -0.0009040400000000, -0.0001474400000000, 0.0014273900000000 ] - [ 0.0001694100000000, 0.0017350600000000, 0.0025712800000000 ] - [ -0.0020652700000000, 0.0001983700000000, 0.0032165700000000 ] - [ 0.0009472200000000, -0.0007175200000000, 0.0013264000000000 ] - [ -0.0006374600000000, -0.0003119200000000, -0.0008429400000000 ] - [ 0.0034017500000000, 0.0000366000000000, -0.0033793400000000 ] - [ -0.0034096700000000, 0.0003854800000000, -0.0034027100000000 ] - [ 0.0006366000000000, 0.0000412900000000, -0.0008409400000000 ] - [ 0.0022063500000000, 0.0010940900000000, -0.0007121500000000 ] - [ -0.0004908900000000, 0.0012534800000000, 0.0026832100000000 ] - [ -0.0024759500000000, -0.0043701000000000, 0.0001979000000000 ] - [ -0.0003757500000000, -0.0017745500000000, 0.0003263900000000 ] - [ 0.0002277700000000, -0.0007441700000000, -0.0001265300000000 ] - [ 0.0000012700000000, -0.0005288400000000, -0.0001705700000000 ] - [ 0.0002044500000000, 0.0007009600000000, -0.0001221600000000 ] - [ 0.0000410300000000, 0.0005095100000000, -0.0001527900000000 ] - [ 0.0008672900000000, 0.0035119800000000, -0.0014355100000000 ] - [ 0.0038436000000000, 0.0062517300000000, -0.0000574400000000 ] - [ -0.0001207900000000, 0.0002352900000000, 0.0004881200000000 ] - [ -0.0001076800000000, -0.0001868900000000, 0.0004838700000000 ] - [ 0.0001349400000000, 0.0000207200000000, -0.0006802200000000 ] - [ -0.0000818200000000, 0.0002787200000000, -0.0007675000000000 ] - [ 0.0001286800000000, -0.0000194500000000, -0.0006775400000000 ] - [ -0.0000762200000000, -0.0002873600000000, -0.0007643600000000 ] - [ -0.0006165600000000, 0.0001951400000000, 0.0010405400000000 ] - [ 0.0005674800000000, -0.0000639500000000, 0.0011289900000000 ] - [ -0.0006188500000000, -0.0002023700000000, 0.0010406800000000 ] - [ 0.0005714400000000, 0.0000651800000000, 0.0011300700000000 ] - [ -0.0002181000000000, -0.0001369300000000, -0.0003149100000000 ] - [ 0.0002292900000000, -0.0002139100000000, -0.0003232700000000 ] - [ -0.0002287000000000, 0.0001374100000000, -0.0003242100000000 ] - [ 0.0002189900000000, 0.0002149600000000, -0.0003148700000000 ] - [ -0.0009653900000000, 0.0002874100000000, -0.0008011000000000 ] - [ 0.0014262200000000, 0.0026515600000000, -0.0004748900000000 ] - [ -0.0010208800000000, -0.0005056600000000, -0.0007855100000000 ] - [ 0.0017924800000000, -0.0022444000000000, -0.0009827900000000 ] - [ -0.0001228200000000, 0.0008994900000000, 0.0008600400000000 ] - [ -0.0003136700000000, -0.0015043000000000, 0.0005761200000000 ] - [ -0.0005244700000000, -0.0004624500000000, 0.0003930000000000 ] - [ -0.0002610800000000, 0.0012835400000000, 0.0005960900000000 ] - [ -0.0018793800000000, 0.0013228700000000, -0.0010911400000000 ] - [ 0.0006610600000000, 0.0007577300000000, -0.0006894000000000 ] - [ -0.0018526400000000, -0.0013693400000000, -0.0010606500000000 ] - [ 0.0006663800000000, -0.0007613300000000, -0.0006962700000000 ] - [ 0.0006163800000000, -0.0010099000000000, 0.0006844200000000 ] - [ 0.0006028000000000, -0.0004641500000000, 0.0002857600000000 ] - [ 0.0006133500000000, 0.0010208400000000, 0.0006824500000000 ] - [ 0.0005656500000000, 0.0004279800000000, 0.0003238100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002987800000000, -0.0029284100000000, -0.0198823300000000 ] - [ -0.0002884200000000, -0.0000006200000000, -0.0000270800000000 ] - [ 0.0002887100000000, 0.0001034100000000, 0.0004491900000000 ] - [ -0.0002889500000000, -0.0000927200000000, 0.0000492900000000 ] - [ 0.0002878400000000, 0.0000221200000000, 0.0000051100000000 ] - [ -0.0002986600000000, -0.0001647100000000, 0.0017023000000000 ] - [ 0.0002877600000000, -0.0000166900000000, -0.0000005400000000 ] - [ -0.0002872300000000, 0.0001012300000000, -0.0004093200000000 ] - [ -0.0000002900000000, -0.0000326700000000, -0.0000138100000000 ] - [ 0.0000200000000000, 0.0004775600000000, 0.0019488100000000 ] - [ -0.0000000900000000, -0.0000675400000000, -0.0000215800000000 ] - [ 0.0000000400000000, 0.0001773200000000, -0.0000353800000000 ] - [ 0.0000021200000000, -0.0001598100000000, -0.0000994600000000 ] - [ 0.0000908600000000, -0.0004280900000000, -0.0000977400000000 ] - [ -0.0001271500000000, 0.0005341700000000, -0.0000734600000000 ] - [ 0.0000879000000000, 0.0004077200000000, -0.0000984900000000 ] - [ -0.0006751400000000, -0.0004623000000000, -0.0000557500000000 ] - [ -0.0001723500000000, 0.0004025500000000, 0.0000635100000000 ] - [ 0.0003152300000000, 0.0000273100000000, -0.0000158100000000 ] - [ -0.0000911500000000, -0.0005355600000000, 0.0001436000000000 ] - [ 0.0006643500000000, -0.0004700300000000, 0.0004912700000000 ] - [ -0.0006377900000000, -0.0004683100000000, 0.0004556700000000 ] - [ 0.0006559100000000, 0.0004705900000000, 0.0004370200000000 ] - [ -0.0006412900000000, 0.0004693500000000, 0.0004617900000000 ] - [ 0.0003721200000000, 0.0002603600000000, 0.0037386200000000 ] - [ 0.0009328200000000, 0.0005889600000000, -0.0010185900000000 ] - [ -0.0009743500000000, -0.0005514300000000, -0.0010692200000000 ] - [ -0.0000156200000000, -0.0002610200000000, 0.0001618200000000 ] - [ -0.0000251500000000, -0.0004478100000000, -0.0001352600000000 ] - [ 0.0008817700000000, -0.0013253800000000, -0.0002501300000000 ] - [ -0.0001057200000000, 0.0003160000000000, -0.0000563600000000 ] - [ -0.0001174900000000, 0.0008831600000000, -0.0002116000000000 ] - [ 0.0001059800000000, 0.0004234600000000, 0.0001016900000000 ] - [ -0.0002002400000000, 0.0006944800000000, 0.0000997600000000 ] - [ 0.0001089400000000, -0.0004433000000000, 0.0001008400000000 ] - [ -0.0000700300000000, -0.0003168500000000, 0.0001264200000000 ] - [ 0.0003506100000000, -0.0003521100000000, -0.0000962300000000 ] - [ -0.0016453100000000, -0.0007164800000000, 0.0046695600000000 ] - [ 0.0012897500000000, 0.0006804500000000, 0.0010764900000000 ] - [ -0.0003092700000000, 0.0003946800000000, -0.0001442500000000 ] - [ -0.0006416000000000, 0.0004747300000000, -0.0004644300000000 ] - [ 0.0006133100000000, 0.0004723400000000, -0.0004281800000000 ] - [ -0.0006381300000000, -0.0004735100000000, -0.0004584300000000 ] - [ 0.0006227800000000, -0.0004719100000000, -0.0004839100000000 ] - [ -0.0001925200000000, 0.0005827900000000, 0.0001186400000000 ] - [ 0.0001692900000000, 0.0005536900000000, 0.0001289000000000 ] - [ -0.0002036400000000, -0.0005843200000000, 0.0001371200000000 ] - [ 0.0001806200000000, -0.0005738800000000, 0.0001314300000000 ] - [ -0.0017481200000000, 0.0020651300000000, 0.0023826700000000 ] - [ 0.0009263600000000, -0.0004520200000000, 0.0008630900000000 ] - [ 0.0008410600000000, 0.0018165300000000, -0.0001006500000000 ] - [ 0.0019686300000000, -0.0023928900000000, 0.0000636100000000 ] - [ 0.0000080200000000, -0.0000106100000000, -0.0005015900000000 ] - [ 0.0000155900000000, 0.0000321500000000, -0.0004966100000000 ] - [ -0.0023565600000000, 0.0033478000000000, 0.0004614900000000 ] - [ -0.0006077100000000, -0.0025563400000000, 0.0006320100000000 ] - [ 0.0010609600000000, 0.0004039400000000, 0.0000389000000000 ] - [ -0.0006140400000000, -0.0000318300000000, -0.0013338300000000 ] - [ 0.0008159000000000, 0.0003935300000000, -0.0011358400000000 ] - [ 0.0008518800000000, 0.0001682000000000, 0.0011939600000000 ] - [ -0.0000843700000000, -0.0001133200000000, 0.0004761000000000 ] - [ -0.0003326700000000, 0.0003100600000000, 0.0018562400000000 ] - [ -0.0015414000000000, 0.0002500900000000, 0.0029823700000000 ] - [ -0.0001240900000000, 0.0004803300000000, 0.0006675700000000 ] - [ 0.0004467500000000, -0.0000997600000000, 0.0006792100000000 ] - [ 0.0012892300000000, -0.0004591900000000, -0.0024759900000000 ] - [ -0.0013181600000000, -0.0001031200000000, -0.0025085900000000 ] - [ -0.0004414500000000, 0.0002530800000000, 0.0006731000000000 ] - [ -0.0012950100000000, 0.0006783200000000, 0.0011264000000000 ] - [ 0.0020256400000000, 0.0030852300000000, 0.0024965000000000 ] - [ -0.0023098100000000, -0.0035290700000000, 0.0003345800000000 ] - [ -0.0004748800000000, 0.0006446000000000, 0.0001588600000000 ] - [ 0.0001852400000000, -0.0006039200000000, -0.0001312900000000 ] - [ -0.0001630100000000, -0.0005768200000000, -0.0001414600000000 ] - [ 0.0001769700000000, 0.0005870000000000, -0.0001281800000000 ] - [ -0.0001496800000000, 0.0005714700000000, -0.0001226000000000 ] - [ 0.0005831700000000, -0.0025232100000000, -0.0003697500000000 ] - [ 0.0023531100000000, 0.0033359000000000, -0.0005619200000000 ] - [ -0.0000138800000000, 0.0000298700000000, 0.0005000400000000 ] - [ -0.0000085900000000, -0.0000122200000000, 0.0004949500000000 ] - [ 0.0002985700000000, 0.0000386400000000, -0.0008522900000000 ] - [ -0.0003288200000000, 0.0000818400000000, -0.0008982100000000 ] - [ 0.0003446100000000, -0.0000390400000000, -0.0009036500000000 ] - [ -0.0002964400000000, -0.0000712500000000, -0.0008733400000000 ] - [ -0.0003668600000000, 0.0000007000000000, 0.0009072200000000 ] - [ 0.0004007400000000, -0.0000434100000000, 0.0009555800000000 ] - [ -0.0004003000000000, 0.0000110300000000, 0.0009326100000000 ] - [ 0.0003534600000000, 0.0000430200000000, 0.0009030400000000 ] - [ -0.0000413900000000, -0.0001733700000000, -0.0000242000000000 ] - [ 0.0000173300000000, -0.0001863400000000, -0.0000549400000000 ] - [ -0.0000171000000000, 0.0001669900000000, -0.0000548100000000 ] - [ 0.0000394500000000, 0.0001805400000000, -0.0000213800000000 ] - [ -0.0006846100000000, 0.0007292200000000, -0.0007325600000000 ] - [ 0.0008033200000000, 0.0002597800000000, -0.0005456800000000 ] - [ -0.0006589700000000, -0.0009214700000000, -0.0006558100000000 ] - [ 0.0005807900000000, -0.0010736300000000, -0.0002911300000000 ] - [ 0.0005283100000000, -0.0014702000000000, 0.0007078100000000 ] - [ -0.0005927100000000, -0.0010668300000000, 0.0006463000000000 ] - [ 0.0006948400000000, 0.0007127100000000, 0.0010892800000000 ] - [ -0.0006179200000000, 0.0008700200000000, 0.0007220400000000 ] - [ -0.0005955200000000, 0.0008686900000000, -0.0003681600000000 ] - [ 0.0006401700000000, 0.0008806000000000, -0.0006874000000000 ] - [ -0.0010430700000000, -0.0009861700000000, -0.0010995400000000 ] - [ 0.0006407400000000, -0.0008720700000000, -0.0006913000000000 ] - [ 0.0006313700000000, -0.0009061600000000, 0.0006892400000000 ] - [ -0.0006779900000000, -0.0009228500000000, 0.0010120200000000 ] - [ 0.0006326800000000, 0.0009172500000000, 0.0006864000000000 ] - [ -0.0002297200000000, 0.0008099300000000, 0.0002779900000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007755400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014766500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020533500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013594100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019815200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008621300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014373700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014025200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0764781500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0028335600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023766800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022009000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034632600000000, -0.0064623300000000, -0.0019487000000000 ] - [ 0.0007400500000000, -0.0009549000000000, -0.0000829800000000 ] - [ -0.0011612300000000, 0.0010650400000000, 0.0001969700000000 ] - [ 0.0007104300000000, 0.0010279200000000, -0.0001243700000000 ] - [ -0.0009499500000000, -0.0001904800000000, 0.0003960000000000 ] - [ 0.0005128100000000, -0.0001724100000000, 0.0000758100000000 ] - [ -0.0032432100000000, 0.0055646300000000, -0.0017313300000000 ] - [ 0.0005423700000000, 0.0000999500000000, 0.0001169400000000 ] - [ 0.0075732700000000, -0.0031774800000000, 0.0019198200000000 ] - [ 0.0005201000000000, -0.0003285500000000, -0.0000237100000000 ] - [ -0.0001635900000000, 0.0001795600000000, -0.0000460400000000 ] - [ 0.0009146900000000, 0.0002844000000000, -0.0003740800000000 ] - [ -0.0014355100000000, 0.0007632200000000, -0.0009633400000000 ] - [ 0.0021944000000000, 0.0006596000000000, -0.0012947600000000 ] - [ 0.0062171400000000, 0.0021693400000000, 0.0010094900000000 ] - [ 0.0018016100000000, -0.0006157100000000, -0.0009461800000000 ] - [ 0.0005128100000000, 0.0001724100000000, -0.0000758100000000 ] - [ -0.0009499500000000, 0.0001904800000000, -0.0003960000000000 ] - [ 0.0005423700000000, -0.0000999500000000, -0.0001169400000000 ] - [ -0.0032432100000000, -0.0055646300000000, 0.0017313300000000 ] - [ 0.0007400500000000, 0.0009549000000000, 0.0000829800000000 ] - [ -0.0034632600000000, 0.0064623300000000, 0.0019487000000000 ] - [ 0.0007104300000000, -0.0010279200000000, 0.0001243700000000 ] - [ -0.0011612300000000, -0.0010650400000000, -0.0001969700000000 ] - [ 0.0021944000000000, -0.0006596000000000, 0.0012947600000000 ] - [ -0.0014355100000000, -0.0007632200000000, 0.0009633400000000 ] - [ 0.0018016100000000, 0.0006157100000000, 0.0009461800000000 ] - [ 0.0062171400000000, -0.0021693400000000, -0.0010094900000000 ] - [ 0.0005201000000000, 0.0003285500000000, 0.0000237100000000 ] - [ 0.0075732700000000, 0.0031774800000000, -0.0019198200000000 ] - [ 0.0009146900000000, -0.0002844000000000, 0.0003740800000000 ] - [ -0.0001635900000000, -0.0001795600000000, 0.0000460400000000 ] - [ -0.0033111900000000, 0.0031000100000000, -0.0010765300000000 ] - [ -0.0005523900000000, 0.0010064200000000, 0.0002549800000000 ] - [ -0.0003217300000000, -0.0007811200000000, 0.0004654600000000 ] - [ -0.0021939100000000, 0.0026406300000000, 0.0004940200000000 ] - [ 0.0000256800000000, -0.0003726300000000, 0.0002041900000000 ] - [ -0.0025448600000000, -0.0037899700000000, 0.0002338900000000 ] - [ -0.0029478900000000, -0.0019311600000000, -0.0013325100000000 ] - [ -0.0009104100000000, 0.0001594200000000, -0.0000052800000000 ] - [ 0.0023577600000000, -0.0045328400000000, -0.0008038600000000 ] - [ 0.0002244200000000, 0.0002376600000000, -0.0004259400000000 ] - [ 0.0002247800000000, -0.0002402600000000, 0.0005693700000000 ] - [ 0.0023526900000000, 0.0045234500000000, 0.0001927400000000 ] - [ 0.0052266500000000, -0.0026568800000000, -0.0050145300000000 ] - [ 0.0084933800000000, -0.0003190100000000, 0.0043509400000000 ] - [ 0.0091345600000000, -0.0004281200000000, -0.0061777200000000 ] - [ 0.0045401000000000, -0.0027514500000000, 0.0032032100000000 ] - [ 0.0084933800000000, 0.0003190100000000, -0.0043509400000000 ] - [ 0.0052266500000000, 0.0026568800000000, 0.0050145300000000 ] - [ 0.0045401000000000, 0.0027514500000000, -0.0032032100000000 ] - [ 0.0091345600000000, 0.0004281200000000, 0.0061777200000000 ] - [ -0.0093337100000000, -0.0001764200000000, -0.0080706800000000 ] - [ -0.0061789000000000, -0.0001718100000000, 0.0084638800000000 ] - [ -0.0061789000000000, 0.0001718100000000, -0.0084638800000000 ] - [ -0.0093337100000000, 0.0001764200000000, 0.0080706800000000 ] - [ -0.0025448600000000, 0.0037899700000000, -0.0002338900000000 ] - [ 0.0000256800000000, 0.0003726300000000, -0.0002041900000000 ] - [ -0.0009104100000000, -0.0001594200000000, 0.0000052800000000 ] - [ -0.0029478900000000, 0.0019311600000000, 0.0013325100000000 ] - [ -0.0005523900000000, -0.0010064200000000, -0.0002549800000000 ] - [ -0.0033111900000000, -0.0031000100000000, 0.0010765300000000 ] - [ -0.0021939100000000, -0.0026406300000000, -0.0004940200000000 ] - [ -0.0003217300000000, 0.0007811200000000, -0.0004654600000000 ] - [ 0.0023526900000000, -0.0045234500000000, -0.0001927400000000 ] - [ 0.0002247800000000, 0.0002402600000000, -0.0005693700000000 ] - [ 0.0002244200000000, -0.0002376600000000, 0.0004259400000000 ] - [ 0.0023577600000000, 0.0045328400000000, 0.0008038600000000 ] - [ -0.0009883300000000, 0.0002160700000000, 0.0001249500000000 ] - [ -0.0017038100000000, -0.0001112300000000, -0.0019491200000000 ] - [ -0.0010061000000000, -0.0001950000000000, 0.0001433800000000 ] - [ -0.0016861100000000, 0.0001320400000000, -0.0019311000000000 ] - [ -0.0017038100000000, 0.0001112300000000, 0.0019491200000000 ] - [ -0.0009883300000000, -0.0002160700000000, -0.0001249500000000 ] - [ -0.0016861100000000, -0.0001320400000000, 0.0019311000000000 ] - [ -0.0010061000000000, 0.0001950000000000, -0.0001433800000000 ] - [ 0.0014504500000000, -0.0001763200000000, 0.0020098600000000 ] - [ 0.0014885800000000, -0.0001762200000000, -0.0020217600000000 ] - [ 0.0014885800000000, 0.0001762200000000, 0.0020217600000000 ] - [ 0.0014504500000000, 0.0001763200000000, -0.0020098600000000 ] - [ 0.0117485900000000, -0.0019831900000000, -0.0016458200000000 ] - [ 0.0023617900000000, 0.0007521400000000, -0.0007716700000000 ] - [ 0.0010962500000000, -0.0010540500000000, -0.0006036600000000 ] - [ 0.0124683500000000, -0.0033639300000000, 0.0000606100000000 ] - [ 0.0023617900000000, -0.0007521400000000, 0.0007716700000000 ] - [ 0.0117485900000000, 0.0019831900000000, 0.0016458200000000 ] - [ 0.0124683500000000, 0.0033639300000000, -0.0000606100000000 ] - [ 0.0010962500000000, 0.0010540500000000, 0.0006036600000000 ] - [ -0.0025073100000000, 0.0007704400000000, -0.0011211600000000 ] - [ -0.0009910900000000, 0.0010040900000000, -0.0005150300000000 ] - [ -0.0022697800000000, -0.0007935200000000, -0.0008627200000000 ] - [ -0.0012289000000000, -0.0010260700000000, -0.0002557200000000 ] - [ -0.0009910900000000, -0.0010040900000000, 0.0005150300000000 ] - [ -0.0025073100000000, -0.0007704400000000, 0.0011211600000000 ] - [ -0.0012289000000000, 0.0010260700000000, 0.0002557200000000 ] - [ -0.0022697800000000, 0.0007935200000000, 0.0008627200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002872800000000, 0.0022722100000000, -0.0000318000000000 ] - [ -0.0002999900000000, -0.0039526900000000, 0.0004775700000000 ] - [ 0.0002999900000000, -0.0039526900000000, -0.0004775700000000 ] - [ -0.0002872800000000, 0.0022722100000000, 0.0000318000000000 ] - [ 0.0002915800000000, -0.0009024200000000, -0.0000664700000000 ] - [ -0.0002922400000000, 0.0008686900000000, 0.0001779800000000 ] - [ 0.0002922400000000, 0.0008686900000000, -0.0001779800000000 ] - [ -0.0002915800000000, -0.0009024200000000, 0.0000664700000000 ] - [ 0.0000000000000000, -0.0655850200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0075444400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008007400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007356900000000, 0.0000000000000000 ] - [ -0.0035170500000000, 0.0050494300000000, 0.0022625900000000 ] - [ -0.0000331600000000, -0.0003630800000000, -0.0001421600000000 ] - [ -0.0018185100000000, 0.0034781600000000, -0.0006844400000000 ] - [ -0.0000143200000000, 0.0003210200000000, -0.0001243300000000 ] - [ 0.0018185100000000, 0.0034781600000000, 0.0006844400000000 ] - [ 0.0000143200000000, 0.0003210200000000, 0.0001243300000000 ] - [ 0.0035170500000000, 0.0050494300000000, -0.0022625900000000 ] - [ 0.0000331600000000, -0.0003630800000000, 0.0001421600000000 ] - [ -0.0048148400000000, -0.0004081600000000, -0.0019255700000000 ] - [ -0.0011353100000000, -0.0006910400000000, 0.0007134400000000 ] - [ -0.0003815300000000, 0.0007128400000000, 0.0000526100000000 ] - [ -0.0013421300000000, 0.0007242900000000, 0.0008997700000000 ] - [ 0.0003815300000000, 0.0007128400000000, -0.0000526100000000 ] - [ 0.0013421300000000, 0.0007242900000000, -0.0008997700000000 ] - [ 0.0048148400000000, -0.0004081600000000, 0.0019255700000000 ] - [ 0.0011353100000000, -0.0006910400000000, -0.0007134400000000 ] - [ -0.0002103700000000, -0.0005223500000000, -0.0000739700000000 ] - [ -0.0016213300000000, 0.0026233400000000, 0.0004912000000000 ] - [ -0.0002295500000000, 0.0004807200000000, -0.0000562400000000 ] - [ -0.0033786900000000, 0.0059264300000000, -0.0024936100000000 ] - [ 0.0002295500000000, 0.0004807200000000, 0.0000562400000000 ] - [ 0.0033786900000000, 0.0059264300000000, 0.0024936100000000 ] - [ 0.0002103700000000, -0.0005223500000000, 0.0000739700000000 ] - [ 0.0016213300000000, 0.0026233400000000, -0.0004912000000000 ] - [ -0.0000672300000000, -0.0002168100000000, 0.0000169800000000 ] - [ -0.0016665400000000, -0.0002308900000000, 0.0008699600000000 ] - [ 0.0001396000000000, 0.0002502300000000, 0.0002033200000000 ] - [ -0.0061129900000000, 0.0005361900000000, 0.0028384800000000 ] - [ -0.0001396000000000, 0.0002502300000000, -0.0002033200000000 ] - [ 0.0061129900000000, 0.0005361900000000, -0.0028384800000000 ] - [ 0.0000672300000000, -0.0002168100000000, -0.0000169800000000 ] - [ 0.0016665400000000, -0.0002308900000000, -0.0008699600000000 ] - [ 0.0029840900000000, -0.0007981700000000, 0.0013101600000000 ] - [ 0.0006280500000000, 0.0014027500000000, 0.0000176400000000 ] - [ 0.0012193500000000, -0.0000535100000000, 0.0002286300000000 ] - [ 0.0014175900000000, -0.0030343000000000, -0.0001260700000000 ] - [ -0.0012193500000000, -0.0000535100000000, -0.0002286300000000 ] - [ -0.0014175900000000, -0.0030343000000000, 0.0001260700000000 ] - [ -0.0029840900000000, -0.0007981700000000, -0.0013101600000000 ] - [ -0.0006280500000000, 0.0014027500000000, -0.0000176400000000 ] - [ -0.0018156400000000, 0.0037239600000000, -0.0001581400000000 ] - [ -0.0010005200000000, -0.0015886600000000, -0.0004165800000000 ] - [ 0.0010005200000000, -0.0015886600000000, 0.0004165800000000 ] - [ 0.0018156400000000, 0.0037239600000000, 0.0001581400000000 ] - [ 0.0007606500000000, -0.0023760800000000, -0.0009464200000000 ] - [ -0.0046699700000000, 0.0037513100000000, -0.0049384800000000 ] - [ -0.0040138300000000, 0.0035880900000000, 0.0029958400000000 ] - [ 0.0000690100000000, -0.0024605900000000, -0.0008448000000000 ] - [ 0.0040138300000000, 0.0035880900000000, -0.0029958400000000 ] - [ -0.0000690100000000, -0.0024605900000000, 0.0008448000000000 ] - [ -0.0007606500000000, -0.0023760800000000, 0.0009464200000000 ] - [ 0.0046699700000000, 0.0037513100000000, 0.0049384800000000 ] - [ 0.0000000000000000, -0.0004732500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005365200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009074200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001462200000000, 0.0000000000000000 ] - [ 0.0010619600000000, -0.0018727000000000, 0.0003865000000000 ] - [ 0.0015908300000000, 0.0011250300000000, 0.0000309000000000 ] - [ 0.0002736400000000, 0.0002503500000000, 0.0002432200000000 ] - [ 0.0033486300000000, -0.0019635200000000, -0.0010499600000000 ] - [ -0.0002736400000000, 0.0002503500000000, -0.0002432200000000 ] - [ -0.0033486300000000, -0.0019635200000000, 0.0010499600000000 ] - [ -0.0010619600000000, -0.0018727000000000, -0.0003865000000000 ] - [ -0.0015908300000000, 0.0011250300000000, -0.0000309000000000 ] - [ -0.0018277700000000, 0.0037451000000000, -0.0008365300000000 ] - [ -0.0010086200000000, -0.0016031200000000, -0.0005785100000000 ] - [ 0.0010086200000000, -0.0016031200000000, 0.0005785100000000 ] - [ 0.0018277700000000, 0.0037451000000000, 0.0008365300000000 ] - [ 0.0003267500000000, 0.0001552300000000, -0.0009410700000000 ] - [ -0.0003723900000000, -0.0000702200000000, -0.0008572700000000 ] - [ 0.0003280900000000, -0.0001512600000000, -0.0009467900000000 ] - [ -0.0003746400000000, 0.0000740700000000, -0.0008639700000000 ] - [ -0.0003280900000000, -0.0001512600000000, 0.0009467900000000 ] - [ 0.0003746400000000, 0.0000740700000000, 0.0008639700000000 ] - [ -0.0003267500000000, 0.0001552300000000, 0.0009410700000000 ] - [ 0.0003723900000000, -0.0000702200000000, 0.0008572700000000 ] - [ 0.0000000000000000, -0.0002112700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001453300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002092700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001432800000000, 0.0000000000000000 ] - [ -0.0018121400000000, 0.0092521500000000, 0.0012164200000000 ] - [ 0.0020247300000000, -0.0021471200000000, -0.0013269200000000 ] - [ 0.0007232000000000, -0.0039489400000000, -0.0000514600000000 ] - [ -0.0007973100000000, 0.0076253600000000, -0.0027028700000000 ] - [ -0.0007232000000000, -0.0039489400000000, 0.0000514600000000 ] - [ 0.0007973100000000, 0.0076253600000000, 0.0027028700000000 ] - [ 0.0018121400000000, 0.0092521500000000, -0.0012164200000000 ] - [ -0.0020247300000000, -0.0021471200000000, 0.0013269200000000 ] - [ -0.0000694500000000, 0.0006359500000000, -0.0004483700000000 ] - [ 0.0011175700000000, 0.0011576900000000, -0.0008059300000000 ] - [ -0.0001766400000000, -0.0006364900000000, -0.0005718200000000 ] - [ 0.0012233700000000, -0.0011609200000000, -0.0009283200000000 ] - [ 0.0001766400000000, -0.0006364900000000, 0.0005718200000000 ] - [ -0.0012233700000000, -0.0011609200000000, 0.0009283200000000 ] - [ 0.0000694500000000, 0.0006359500000000, 0.0004483700000000 ] - [ -0.0011175700000000, 0.0011576900000000, 0.0008059300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002926100000000, -0.0003019000000000, -0.0000141800000000 ] - [ -0.0002767700000000, -0.0005463300000000, 0.0019485400000000 ] - [ 0.0002767700000000, 0.0005463300000000, 0.0019485400000000 ] - [ -0.0002926100000000, 0.0003019000000000, -0.0000141800000000 ] - [ 0.0002927000000000, -0.0001642400000000, -0.0000214400000000 ] - [ -0.0002934600000000, -0.0001554800000000, -0.0000353500000000 ] - [ 0.0002934600000000, 0.0001554800000000, -0.0000353500000000 ] - [ -0.0002927000000000, 0.0001642400000000, -0.0000214400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0423985500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000411000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000286500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000282200000000 ] - [ -0.0004180000000000, 0.0017284500000000, 0.0006216500000000 ] - [ 0.0000578100000000, -0.0004059600000000, -0.0001074200000000 ] - [ -0.0000379900000000, 0.0005269200000000, -0.0002028900000000 ] - [ 0.0000644100000000, 0.0003952900000000, -0.0001024900000000 ] - [ 0.0001453200000000, 0.0002996900000000, 0.0000015200000000 ] - [ -0.0001340400000000, 0.0004597500000000, 0.0000970300000000 ] - [ -0.0002329600000000, -0.0025768400000000, 0.0008006800000000 ] - [ -0.0001406300000000, -0.0004498700000000, 0.0000923300000000 ] - [ -0.0000645000000000, -0.0017742000000000, -0.0015226200000000 ] - [ -0.0007413400000000, -0.0005167700000000, 0.0005095100000000 ] - [ 0.0006826100000000, 0.0005309100000000, 0.0005209600000000 ] - [ -0.0007870100000000, 0.0005135300000000, 0.0005466500000000 ] - [ -0.0006096500000000, 0.0004178200000000, -0.0004100400000000 ] - [ 0.0004960400000000, 0.0004320600000000, -0.0003768600000000 ] - [ -0.0013336800000000, 0.0008358800000000, -0.0024246900000000 ] - [ 0.0005409200000000, -0.0004291000000000, -0.0004135000000000 ] - [ -0.0000644100000000, -0.0003952900000000, -0.0001024900000000 ] - [ 0.0000379900000000, -0.0005269200000000, -0.0002028900000000 ] - [ -0.0000578100000000, 0.0004059600000000, -0.0001074200000000 ] - [ 0.0004180000000000, -0.0017284500000000, 0.0006216500000000 ] - [ 0.0001406300000000, 0.0004498700000000, 0.0000923300000000 ] - [ 0.0002329600000000, 0.0025768400000000, 0.0008006800000000 ] - [ 0.0001340400000000, -0.0004597500000000, 0.0000970300000000 ] - [ -0.0001453200000000, -0.0002996900000000, 0.0000015200000000 ] - [ 0.0007870100000000, -0.0005135300000000, 0.0005466500000000 ] - [ -0.0006826100000000, -0.0005309100000000, 0.0005209600000000 ] - [ 0.0007413400000000, 0.0005167700000000, 0.0005095100000000 ] - [ 0.0000645000000000, 0.0017742000000000, -0.0015226200000000 ] - [ -0.0005409200000000, 0.0004291000000000, -0.0004135000000000 ] - [ 0.0013336800000000, -0.0008358800000000, -0.0024246900000000 ] - [ -0.0004960400000000, -0.0004320600000000, -0.0003768600000000 ] - [ 0.0006096500000000, -0.0004178200000000, -0.0004100400000000 ] - [ 0.0007646000000000, 0.0002596000000000, 0.0007924400000000 ] - [ 0.0002327700000000, 0.0006260100000000, 0.0001074500000000 ] - [ -0.0000129300000000, -0.0005244300000000, 0.0000690700000000 ] - [ 0.0004639900000000, -0.0011473200000000, 0.0000142800000000 ] - [ 0.0003477800000000, -0.0006323400000000, -0.0001872900000000 ] - [ 0.0001071700000000, -0.0000059300000000, -0.0002436200000000 ] - [ 0.0011198200000000, 0.0008939700000000, 0.0005259100000000 ] - [ -0.0001184100000000, 0.0005192600000000, -0.0001519800000000 ] - [ -0.0004499200000000, 0.0009353400000000, -0.0003030400000000 ] - [ -0.0001382500000000, -0.0001588100000000, -0.0004865000000000 ] - [ -0.0001518700000000, 0.0001802300000000, 0.0005082800000000 ] - [ -0.0004568500000000, -0.0009441400000000, 0.0006891700000000 ] - [ -0.0007493100000000, 0.0008317800000000, 0.0001567200000000 ] - [ -0.0114883100000000, 0.0013375300000000, -0.0122742500000000 ] - [ 0.0114883100000000, -0.0013375300000000, -0.0122742500000000 ] - [ 0.0007493100000000, -0.0008317800000000, 0.0001567200000000 ] - [ 0.0108765700000000, 0.0010867700000000, -0.0101701000000000 ] - [ 0.0014668000000000, 0.0007491900000000, 0.0019722500000000 ] - [ -0.0014668000000000, -0.0007491900000000, 0.0019722500000000 ] - [ -0.0108765700000000, -0.0010867700000000, -0.0101701000000000 ] - [ 0.0234514400000000, -0.0001305500000000, 0.0326742500000000 ] - [ 0.0015775100000000, -0.0001722100000000, -0.0022977500000000 ] - [ -0.0015775100000000, 0.0001722100000000, -0.0022977500000000 ] - [ -0.0234514400000000, 0.0001305500000000, 0.0326742500000000 ] - [ -0.0004639900000000, 0.0011473200000000, 0.0000142800000000 ] - [ 0.0000129300000000, 0.0005244300000000, 0.0000690700000000 ] - [ -0.0002327700000000, -0.0006260100000000, 0.0001074500000000 ] - [ -0.0007646000000000, -0.0002596000000000, 0.0007924400000000 ] - [ 0.0001184100000000, -0.0005192600000000, -0.0001519800000000 ] - [ -0.0011198200000000, -0.0008939700000000, 0.0005259100000000 ] - [ -0.0001071700000000, 0.0000059300000000, -0.0002436200000000 ] - [ -0.0003477800000000, 0.0006323400000000, -0.0001872900000000 ] - [ 0.0004499200000000, -0.0009353400000000, -0.0003030400000000 ] - [ 0.0001382500000000, 0.0001588100000000, -0.0004865000000000 ] - [ 0.0001518700000000, -0.0001802300000000, 0.0005082800000000 ] - [ 0.0004568500000000, 0.0009441400000000, 0.0006891700000000 ] - [ 0.0003101700000000, 0.0000638400000000, -0.0008738100000000 ] - [ -0.0003102700000000, 0.0000626600000000, -0.0008774100000000 ] - [ 0.0003102700000000, -0.0000626600000000, -0.0008774100000000 ] - [ -0.0003101700000000, -0.0000638400000000, -0.0008738100000000 ] - [ -0.0003985900000000, -0.0000247200000000, 0.0009387900000000 ] - [ 0.0004001000000000, -0.0000224900000000, 0.0009433800000000 ] - [ -0.0004001000000000, 0.0000224900000000, 0.0009433800000000 ] - [ 0.0003985900000000, 0.0000247200000000, 0.0009387900000000 ] - [ -0.0000338400000000, -0.0001746000000000, -0.0000547100000000 ] - [ 0.0000449400000000, -0.0001753100000000, -0.0000602000000000 ] - [ -0.0000449400000000, 0.0001753100000000, -0.0000602000000000 ] - [ 0.0000338400000000, 0.0001746000000000, -0.0000547100000000 ] - [ -0.0039230900000000, 0.0047192600000000, 0.0044632400000000 ] - [ 0.0007417400000000, 0.0010208800000000, -0.0006079800000000 ] - [ -0.0007417400000000, -0.0010208800000000, -0.0006079800000000 ] - [ 0.0039230900000000, -0.0047192600000000, 0.0044632400000000 ] - [ 0.0005528800000000, -0.0007337600000000, 0.0007715000000000 ] - [ 0.0027153600000000, 0.0030148600000000, 0.0058445400000000 ] - [ -0.0027153600000000, -0.0030148600000000, 0.0058445400000000 ] - [ -0.0005528800000000, 0.0007337600000000, 0.0007715000000000 ] - [ -0.0007646200000000, 0.0009207700000000, -0.0007357400000000 ] - [ 0.0007443500000000, 0.0009209400000000, -0.0007127600000000 ] - [ -0.0007443500000000, -0.0009209400000000, -0.0007127600000000 ] - [ 0.0007646200000000, -0.0009207700000000, -0.0007357400000000 ] - [ 0.0005383200000000, -0.0008589700000000, 0.0006646300000000 ] - [ -0.0005178000000000, -0.0008575800000000, 0.0006421500000000 ] - [ 0.0005178000000000, 0.0008575800000000, 0.0006421500000000 ] - [ -0.0005383200000000, 0.0008589700000000, 0.0006646300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009412400000000, 0.0003957400000000, 0.0001009800000000 ] - [ -0.0003440200000000, 0.0010517800000000, -0.0007747900000000 ] - [ 0.0004430500000000, -0.0002991400000000, -0.0000284400000000 ] - [ -0.0012782000000000, -0.0008857400000000, 0.0002179900000000 ] - [ 0.0006418800000000, 0.0003307200000000, 0.0000737000000000 ] - [ 0.0000987200000000, 0.0000648200000000, 0.0000075900000000 ] - [ 0.0005905100000000, -0.0003426000000000, -0.0000073400000000 ] - [ 0.0000776400000000, -0.0000647000000000, 0.0000103700000000 ] - [ -0.0033247100000000, -0.0034517400000000, -0.0003280600000000 ] - [ -0.0010517300000000, 0.0017176500000000, 0.0000532000000000 ] - [ 0.0006109700000000, -0.0001131200000000, 0.0000345600000000 ] - [ 0.0006423300000000, 0.0001323800000000, 0.0000419700000000 ] - [ -0.0740993200000000, -0.1000908600000000, -0.0367055700000000 ] - [ 0.0003385900000000, -0.0006496700000000, -0.0000984000000000 ] - [ -0.0012211700000000, 0.0008815900000000, -0.0002111300000000 ] - [ 0.0003383500000000, 0.0006082800000000, -0.0000794300000000 ] - [ 0.0005300700000000, 0.0002335100000000, 0.0003052000000000 ] - [ 0.0001040700000000, 0.0002456500000000, 0.0001005200000000 ] - [ 0.0012616500000000, -0.0020034000000000, 0.0000797700000000 ] - [ 0.0001025400000000, -0.0002450700000000, 0.0000982500000000 ] - [ 0.0110225700000000, 0.0279425000000000, 0.0075376900000000 ] - [ 0.0001029800000000, -0.0002741900000000, 0.0000188100000000 ] - [ -0.0006087800000000, -0.0001347000000000, -0.0006538500000000 ] - [ -0.0001208900000000, 0.0003480900000000, 0.0002124400000000 ] - [ 0.0000152400000000, 0.0004055700000000, -0.0002544700000000 ] - [ 0.0010670900000000, 0.0005344300000000, -0.0006648900000000 ] - [ -0.0000701300000000, -0.0003813000000000, -0.0001513900000000 ] - [ 0.0010917000000000, -0.0005422300000000, -0.0006882400000000 ] - [ 0.0000438500000000, -0.0002946800000000, -0.0000983800000000 ] - [ -0.0001128100000000, -0.0000267800000000, -0.0000480700000000 ] - [ 0.0000423100000000, 0.0002916400000000, -0.0000965700000000 ] - [ 0.0001319000000000, 0.0006497500000000, -0.0000712600000000 ] - [ 0.0002051200000000, 0.0005276000000000, 0.0001107900000000 ] - [ -0.0006562800000000, 0.0010799300000000, 0.0000603400000000 ] - [ 0.0001982300000000, -0.0005286000000000, 0.0001124700000000 ] - [ -0.0002300300000000, -0.0003321000000000, 0.0000822200000000 ] - [ 0.0009321500000000, -0.0004906300000000, 0.0005921300000000 ] - [ -0.0003903000000000, -0.0004200700000000, 0.0003320900000000 ] - [ 0.0009499600000000, 0.0004945100000000, 0.0006087600000000 ] - [ -0.0006236500000000, 0.0004098400000000, 0.0004673600000000 ] - [ -0.0005467800000000, 0.0005281600000000, -0.0004464300000000 ] - [ 0.0007095000000000, 0.0008990200000000, -0.0003207900000000 ] - [ -0.0004950000000000, -0.0005034100000000, -0.0003906700000000 ] - [ 0.0000829600000000, -0.0004689300000000, -0.0002024000000000 ] - [ -0.0013241100000000, 0.0007811200000000, -0.0002912200000000 ] - [ -0.0005254800000000, -0.0005581400000000, 0.0000440900000000 ] - [ -0.0019220900000000, -0.0011088500000000, 0.0011829500000000 ] - [ -0.0004266000000000, 0.0004869100000000, 0.0002463300000000 ] - [ -0.0005359800000000, -0.0000744500000000, -0.0001812000000000 ] - [ -0.0006429300000000, -0.0009737300000000, -0.0000744800000000 ] - [ -0.0003716600000000, 0.0002074000000000, -0.0002290300000000 ] - [ -0.0007360200000000, 0.0012106400000000, -0.0000763200000000 ] - [ 0.0015456300000000, -0.0023429200000000, -0.0002455300000000 ] - [ 0.0021482600000000, 0.0027969000000000, -0.0004851300000000 ] - [ 0.0005739500000000, -0.0010486100000000, 0.0004950000000000 ] - [ 0.0004187200000000, 0.0007561100000000, 0.0004790400000000 ] - [ -0.0039539700000000, 0.0007747100000000, 0.0040811100000000 ] - [ 0.0003900000000000, -0.0003047600000000, -0.0002786600000000 ] - [ 0.0013240300000000, 0.0008738600000000, -0.0040937600000000 ] - [ 0.0002777800000000, -0.0005458400000000, -0.0007381100000000 ] - [ 0.0024378600000000, 0.0001187300000000, -0.0010797200000000 ] - [ 0.0007051400000000, -0.0004612000000000, 0.0015550900000000 ] - [ -0.0023172600000000, -0.0071635800000000, 0.0056235900000000 ] - [ 0.0011653400000000, 0.0000755500000000, 0.0017085900000000 ] - [ -0.0009281200000000, -0.0004283600000000, -0.0012052900000000 ] - [ 0.0097582200000000, 0.0014070900000000, -0.0108082000000000 ] - [ -0.0006320900000000, 0.0002061600000000, -0.0008006700000000 ] - [ -0.0036212500000000, 0.0000132100000000, 0.0052478200000000 ] - [ -0.0004614800000000, 0.0006460400000000, 0.0001126000000000 ] - [ -0.0001087300000000, 0.0002662600000000, 0.0001437200000000 ] - [ -0.0005476100000000, -0.0008759000000000, 0.0001006100000000 ] - [ 0.0000704400000000, -0.0004116400000000, 0.0001052300000000 ] - [ 0.0002351600000000, -0.0010125600000000, -0.0001295300000000 ] - [ -0.0001059900000000, -0.0007635900000000, -0.0001520300000000 ] - [ 0.0000059300000000, 0.0004576800000000, -0.0001622300000000 ] - [ 0.0002634800000000, 0.0003948000000000, -0.0002257500000000 ] - [ 0.0001225400000000, -0.0002095000000000, -0.0005145800000000 ] - [ 0.0002771200000000, 0.0005012900000000, -0.0005086400000000 ] - [ -0.0002699600000000, 0.0004863100000000, 0.0004626900000000 ] - [ 0.0000759400000000, 0.0001517500000000, 0.0004686700000000 ] - [ 0.0000452900000000, 0.0000385900000000, -0.0006565100000000 ] - [ -0.0007670400000000, -0.0000130500000000, -0.0012362300000000 ] - [ 0.0000452400000000, -0.0000443200000000, -0.0006581900000000 ] - [ -0.0007726800000000, 0.0000111400000000, -0.0012314900000000 ] - [ -0.0006558600000000, -0.0000028200000000, 0.0011314600000000 ] - [ -0.0000790900000000, -0.0001239700000000, 0.0005793500000000 ] - [ -0.0006558900000000, 0.0000040800000000, 0.0011302300000000 ] - [ -0.0000861700000000, 0.0001379100000000, 0.0005792500000000 ] - [ 0.0004609400000000, -0.0001713700000000, 0.0006324900000000 ] - [ 0.0003466100000000, -0.0001844200000000, -0.0004699400000000 ] - [ 0.0004489200000000, 0.0001725900000000, 0.0006214900000000 ] - [ 0.0003441100000000, 0.0001823800000000, -0.0004688900000000 ] - [ 0.0617165300000000, 0.0800918200000000, 0.0307414600000000 ] - [ 0.0004528100000000, 0.0002974100000000, -0.0005927900000000 ] - [ 0.0015369600000000, -0.0008824900000000, -0.0003910000000000 ] - [ 0.0008924100000000, -0.0010537200000000, -0.0005428300000000 ] - [ -0.0001593300000000, -0.0009639200000000, 0.0004996600000000 ] - [ 0.0001438800000000, -0.0021056200000000, 0.0002071400000000 ] - [ -0.0001625800000000, 0.0024564800000000, 0.0004047000000000 ] - [ 0.0002469500000000, 0.0006193000000000, 0.0005877800000000 ] - [ -0.0010442800000000, 0.0008701300000000, -0.0007439800000000 ] - [ -0.0001552300000000, 0.0008348700000000, -0.0004413200000000 ] - [ -0.0010595000000000, -0.0008741900000000, -0.0007571300000000 ] - [ -0.0000030000000000, -0.0008493500000000, -0.0005938700000000 ] - [ 0.0004038500000000, -0.0010195200000000, 0.0006953000000000 ] - [ -0.0011774500000000, -0.0008660200000000, 0.0007864200000000 ] - [ 0.0003839700000000, 0.0010080800000000, 0.0006676400000000 ] - [ -0.0011979300000000, 0.0008716200000000, 0.0008041100000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003657100000000, -0.0003973500000000, -0.0001014600000000 ] - [ -0.0002453200000000, -0.0010520700000000, 0.0007821500000000 ] - [ 0.0001344500000000, 0.0003002100000000, 0.0000288000000000 ] - [ 0.0007016600000000, 0.0008811700000000, -0.0002147400000000 ] - [ -0.0000686400000000, -0.0003284400000000, -0.0000733900000000 ] - [ -0.0006758300000000, -0.0000652100000000, -0.0000074600000000 ] - [ -0.0000137600000000, 0.0003396400000000, 0.0000071900000000 ] - [ -0.0006544700000000, 0.0000651800000000, -0.0000105700000000 ] - [ 0.0033828400000000, 0.0034428800000000, 0.0003222100000000 ] - [ 0.0010589500000000, -0.0017221800000000, -0.0000537100000000 ] - [ -0.0006122100000000, 0.0001103400000000, -0.0000344900000000 ] - [ -0.0006405200000000, -0.0001303000000000, -0.0000422600000000 ] - [ 0.0757201300000000, 0.0983248000000000, 0.0360097200000000 ] - [ -0.0001425200000000, -0.0001986700000000, -0.0001005700000000 ] - [ 0.0010284200000000, -0.0000353400000000, 0.0000100700000000 ] - [ -0.0001418600000000, 0.0002392700000000, -0.0001191400000000 ] - [ -0.0003368300000000, 0.0006165300000000, -0.0001090900000000 ] - [ -0.0002999400000000, 0.0006016800000000, 0.0000984700000000 ] - [ -0.0010698800000000, 0.0011643600000000, 0.0001220600000000 ] - [ -0.0002984400000000, -0.0006019700000000, 0.0001005700000000 ] - [ -0.0096963400000000, -0.0284870100000000, -0.0061282700000000 ] - [ -0.0013734100000000, -0.0006656100000000, 0.0008941200000000 ] - [ 0.0018716400000000, 0.0010764000000000, 0.0015665900000000 ] - [ -0.0011551600000000, 0.0005931800000000, 0.0007057900000000 ] - [ -0.0012926000000000, 0.0005364100000000, -0.0006628100000000 ] - [ 0.0002079100000000, 0.0004068900000000, -0.0002514000000000 ] - [ -0.0012086300000000, -0.0005609900000000, -0.0007675800000000 ] - [ 0.0001827700000000, -0.0003990900000000, -0.0002279400000000 ] - [ -0.0002400800000000, -0.0005534400000000, -0.0001007700000000 ] - [ 0.0003106000000000, -0.0008241300000000, -0.0001512300000000 ] - [ -0.0002377600000000, 0.0005542100000000, -0.0001020900000000 ] - [ 0.0000648100000000, 0.0001968100000000, -0.0001279800000000 ] - [ -0.0000097300000000, 0.0003197300000000, 0.0000884200000000 ] - [ 0.0004650000000000, -0.0002380900000000, 0.0001394700000000 ] - [ -0.0000032900000000, -0.0003166100000000, 0.0000864700000000 ] - [ 0.0000345400000000, -0.0005174500000000, 0.0001172400000000 ] - [ 0.0003437200000000, -0.0004506800000000, 0.0003248000000000 ] - [ -0.0008851600000000, -0.0005212200000000, 0.0005845200000000 ] - [ 0.0003241700000000, 0.0004468400000000, 0.0003070300000000 ] - [ -0.0006512500000000, 0.0005318100000000, 0.0004491400000000 ] - [ -0.0007306100000000, 0.0004138300000000, -0.0004712600000000 ] - [ 0.0005606100000000, 0.0000285900000000, -0.0005972500000000 ] - [ -0.0007831200000000, -0.0004387300000000, -0.0005273100000000 ] - [ 0.0011939500000000, -0.0004731400000000, -0.0007152100000000 ] - [ 0.0009591500000000, 0.0003877700000000, 0.0005358800000000 ] - [ 0.0008751700000000, 0.0017066500000000, 0.0002145700000000 ] - [ 0.0015414200000000, -0.0000635800000000, -0.0009077700000000 ] - [ 0.0007885200000000, -0.0016609100000000, 0.0000144500000000 ] - [ 0.0008960000000000, -0.0010962300000000, -0.0000790400000000 ] - [ 0.0002852000000000, -0.0001954100000000, -0.0001866800000000 ] - [ 0.0007305100000000, 0.0009604400000000, -0.0000307100000000 ] - [ 0.0003780100000000, -0.0000421900000000, -0.0001843200000000 ] - [ -0.0015401200000000, 0.0023390100000000, -0.0007507700000000 ] - [ -0.0021163600000000, -0.0027535900000000, -0.0005118100000000 ] - [ -0.0005742500000000, 0.0010489600000000, 0.0005011200000000 ] - [ -0.0004221300000000, -0.0007620500000000, 0.0005171800000000 ] - [ 0.0046710800000000, -0.0006893200000000, -0.0058959300000000 ] - [ -0.0010917500000000, 0.0003872600000000, -0.0015279400000000 ] - [ -0.0006489500000000, -0.0009710700000000, 0.0023369100000000 ] - [ -0.0009745800000000, 0.0004707000000000, -0.0010633100000000 ] - [ -0.0031758900000000, -0.0001954800000000, 0.0029312700000000 ] - [ -0.0000115600000000, 0.0003834600000000, 0.0002435500000000 ] - [ 0.0016002500000000, 0.0073844500000000, -0.0038752500000000 ] - [ -0.0004746900000000, 0.0000036200000000, 0.0000882700000000 ] - [ 0.0009330000000000, 0.0000730100000000, 0.0012109000000000 ] - [ -0.0098527600000000, -0.0018308700000000, 0.0109042800000000 ] - [ 0.0006365400000000, 0.0001511900000000, 0.0008066300000000 ] - [ 0.0036879200000000, 0.0003469500000000, -0.0053282000000000 ] - [ 0.0001038700000000, 0.0005254400000000, 0.0001475500000000 ] - [ 0.0004661500000000, 0.0009051100000000, 0.0001166400000000 ] - [ 0.0001915800000000, -0.0002912500000000, 0.0001598600000000 ] - [ 0.0002856900000000, -0.0007573400000000, 0.0001550900000000 ] - [ 0.0001241900000000, -0.0001570200000000, -0.0001308700000000 ] - [ -0.0002431100000000, -0.0003977100000000, -0.0001088000000000 ] - [ 0.0003565600000000, 0.0007196000000000, -0.0000975400000000 ] - [ -0.0006205700000000, 0.0007725600000000, -0.0000338600000000 ] - [ -0.0001236800000000, 0.0002118700000000, -0.0004816000000000 ] - [ -0.0002753300000000, -0.0004981900000000, -0.0004870600000000 ] - [ 0.0002757400000000, -0.0004965900000000, 0.0005334800000000 ] - [ -0.0000846900000000, -0.0001669100000000, 0.0005269500000000 ] - [ 0.0006520700000000, 0.0000406600000000, -0.0011476300000000 ] - [ 0.0000725800000000, 0.0000938100000000, -0.0005648200000000 ] - [ 0.0006513800000000, -0.0000352500000000, -0.0011444400000000 ] - [ 0.0000761700000000, -0.0000928500000000, -0.0005723800000000 ] - [ -0.0000377800000000, -0.0000762500000000, 0.0006690900000000 ] - [ 0.0007729500000000, 0.0000420500000000, 0.0012213800000000 ] - [ -0.0000358000000000, 0.0000766800000000, 0.0006694700000000 ] - [ 0.0007803700000000, -0.0000567200000000, 0.0012214000000000 ] - [ -0.0004642500000000, -0.0001844500000000, -0.0006369700000000 ] - [ -0.0003487000000000, -0.0001723400000000, 0.0004728400000000 ] - [ -0.0004432100000000, 0.0001823600000000, -0.0006141600000000 ] - [ -0.0003437600000000, 0.0001749100000000, 0.0004691600000000 ] - [ -0.0648029400000000, -0.0778266000000000, -0.0321484300000000 ] - [ 0.0008275500000000, 0.0015102400000000, -0.0007843700000000 ] - [ -0.0028172300000000, -0.0009224200000000, -0.0009870800000000 ] - [ 0.0003860500000000, -0.0007496400000000, -0.0008354500000000 ] - [ 0.0014423600000000, -0.0008374500000000, 0.0008787500000000 ] - [ -0.0014317700000000, 0.0003182500000000, 0.0011765700000000 ] - [ 0.0014449000000000, -0.0006724500000000, 0.0009705700000000 ] - [ -0.0015350700000000, 0.0011892000000000, 0.0007930600000000 ] - [ -0.0002369700000000, 0.0009367200000000, -0.0006345000000000 ] - [ 0.0014315400000000, 0.0009623900000000, -0.0009317100000000 ] - [ -0.0002269400000000, -0.0009357500000000, -0.0006239600000000 ] - [ 0.0012837600000000, -0.0009496800000000, -0.0007857300000000 ] - [ 0.0008784500000000, -0.0007805600000000, 0.0006802700000000 ] - [ -0.0001013900000000, -0.0009330500000000, 0.0005898000000000 ] - [ 0.0009027700000000, 0.0008017900000000, 0.0007144800000000 ] - [ -0.0000862200000000, 0.0009310200000000, 0.0005747500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015619500000000, 0.0006000500000000, 0.0002640200000000 ] - [ 0.0005739200000000, 0.0014307400000000, -0.0008803600000000 ] - [ -0.0001440600000000, -0.0000679100000000, -0.0001078800000000 ] - [ -0.0023682900000000, 0.0006945900000000, -0.0004510300000000 ] - [ 0.0008791400000000, 0.0002718800000000, -0.0000233700000000 ] - [ 0.0000960700000000, 0.0000588800000000, -0.0000019700000000 ] - [ 0.0004389300000000, -0.0002325700000000, 0.0001091400000000 ] - [ -0.0000040600000000, -0.0000582200000000, 0.0000175700000000 ] - [ -0.0059440100000000, 0.0054759100000000, 0.0021439900000000 ] - [ -0.0006135700000000, 0.0030129000000000, -0.0001116800000000 ] - [ 0.0005912300000000, -0.0000990300000000, 0.0000302900000000 ] - [ 0.0005203400000000, 0.0000583200000000, 0.0000236000000000 ] - [ -0.1046954500000000, -0.3372200400000000, -0.0653560200000000 ] - [ 0.0003200700000000, -0.0005228200000000, -0.0000610000000000 ] - [ -0.0005464100000000, -0.0015204200000000, -0.0001200300000000 ] - [ 0.0002796000000000, 0.0006605800000000, -0.0001215700000000 ] - [ -0.0000918900000000, -0.0014868300000000, 0.0002530500000000 ] - [ 0.0000779600000000, 0.0002892000000000, 0.0001046400000000 ] - [ 0.0016625800000000, -0.0041832900000000, 0.0004422100000000 ] - [ 0.0000783200000000, -0.0002443000000000, 0.0000945000000000 ] - [ 0.0024122500000000, -0.0037946100000000, 0.0016036100000000 ] - [ -0.0004530100000000, -0.0004249300000000, 0.0004907100000000 ] - [ -0.0009924200000000, 0.0001026700000000, 0.0003182200000000 ] - [ 0.0001748600000000, 0.0003271100000000, -0.0000655600000000 ] - [ 0.0002184900000000, 0.0003781300000000, -0.0003439100000000 ] - [ 0.0009771900000000, 0.0005151400000000, -0.0006019000000000 ] - [ -0.0005243700000000, -0.0004372800000000, -0.0003097000000000 ] - [ 0.0010794300000000, -0.0005449400000000, -0.0007007500000000 ] - [ 0.0000296200000000, -0.0003177000000000, -0.0001003700000000 ] - [ -0.0002958000000000, 0.0004273300000000, -0.0000167500000000 ] - [ 0.0000317800000000, 0.0002914300000000, -0.0000943800000000 ] - [ 0.0003221000000000, 0.0011390700000000, -0.0001130200000000 ] - [ 0.0002000700000000, 0.0005008200000000, 0.0000994700000000 ] - [ -0.0007462800000000, 0.0015736600000000, 0.0001671100000000 ] - [ 0.0002019400000000, -0.0005491600000000, 0.0001178600000000 ] - [ -0.0000052800000000, 0.0001932100000000, 0.0000337300000000 ] - [ 0.0008881600000000, -0.0004841800000000, 0.0005636200000000 ] - [ -0.0002166400000000, -0.0004137900000000, 0.0002320300000000 ] - [ 0.0009335300000000, 0.0004954700000000, 0.0006082700000000 ] - [ -0.0008456700000000, 0.0004396100000000, 0.0006160300000000 ] - [ -0.0005535200000000, 0.0004981500000000, -0.0004538800000000 ] - [ 0.0007508500000000, 0.0011016900000000, -0.0004706600000000 ] - [ -0.0004275900000000, -0.0004935700000000, -0.0003448900000000 ] - [ -0.0001039500000000, -0.0003544900000000, -0.0000769800000000 ] - [ -0.0039674900000000, 0.0027500800000000, -0.0020436900000000 ] - [ 0.0008069000000000, 0.0025212000000000, 0.0002425100000000 ] - [ 0.0010364400000000, 0.0002661200000000, 0.0001626300000000 ] - [ -0.0016927900000000, 0.0029109400000000, 0.0005700500000000 ] - [ -0.0007516000000000, 0.0000948900000000, -0.0001414200000000 ] - [ -0.0004215500000000, -0.0005069800000000, -0.0000938300000000 ] - [ 0.0000287100000000, 0.0004970600000000, -0.0001959100000000 ] - [ -0.0008420100000000, 0.0015509000000000, -0.0000855700000000 ] - [ 0.0021437200000000, -0.0045184200000000, -0.0011079100000000 ] - [ -0.0009750500000000, -0.0021820900000000, -0.0005582300000000 ] - [ 0.0007550100000000, -0.0014251300000000, 0.0005142900000000 ] - [ 0.0001032100000000, 0.0001400300000000, 0.0004849100000000 ] - [ -0.0088360400000000, 0.0013278900000000, 0.0115303500000000 ] - [ 0.0002142100000000, -0.0007846700000000, -0.0001691000000000 ] - [ 0.0020558100000000, 0.0005872700000000, 0.0002778900000000 ] - [ 0.0002699000000000, -0.0009874000000000, -0.0008800500000000 ] - [ -0.0001153400000000, 0.0006885600000000, 0.0005673600000000 ] - [ 0.0005681000000000, -0.0008690400000000, 0.0015844100000000 ] - [ -0.0119272600000000, -0.0089966900000000, 0.0086040100000000 ] - [ 0.0012644600000000, -0.0003725500000000, 0.0014777500000000 ] - [ -0.0009681100000000, -0.0003826800000000, -0.0012702200000000 ] - [ 0.0142232800000000, -0.0012628100000000, -0.0196417700000000 ] - [ -0.0005728900000000, 0.0002486900000000, -0.0006964400000000 ] - [ 0.0003923200000000, 0.0004346200000000, -0.0018007300000000 ] - [ -0.0003401600000000, 0.0003571900000000, 0.0001315700000000 ] - [ -0.0002630500000000, 0.0001254300000000, 0.0001579100000000 ] - [ -0.0006036200000000, -0.0011125500000000, 0.0000941000000000 ] - [ 0.0002877300000000, -0.0006180100000000, 0.0000755300000000 ] - [ 0.0003549800000000, -0.0014528600000000, -0.0001322100000000 ] - [ -0.0004768900000000, -0.0012322700000000, -0.0001306700000000 ] - [ -0.0002591900000000, -0.0001704100000000, -0.0001781400000000 ] - [ 0.0005194300000000, 0.0000980300000000, -0.0002148900000000 ] - [ -0.0000897600000000, 0.0001585600000000, -0.0005162100000000 ] - [ 0.0004325300000000, 0.0007689900000000, -0.0005099800000000 ] - [ -0.0006005900000000, 0.0010092500000000, 0.0004687800000000 ] - [ 0.0005425100000000, 0.0008197100000000, 0.0004837900000000 ] - [ 0.0000611100000000, 0.0000599600000000, -0.0006820800000000 ] - [ -0.0007311300000000, -0.0000122300000000, -0.0011995700000000 ] - [ 0.0000716600000000, -0.0000369700000000, -0.0006750500000000 ] - [ -0.0006999000000000, 0.0000014100000000, -0.0011849100000000 ] - [ -0.0006356600000000, -0.0000022100000000, 0.0011119500000000 ] - [ -0.0000285400000000, -0.0001283000000000, 0.0006253900000000 ] - [ -0.0006244500000000, 0.0000124700000000, 0.0011160600000000 ] - [ -0.0000291300000000, 0.0000922000000000, 0.0006135000000000 ] - [ 0.0003879800000000, -0.0001769100000000, 0.0005488900000000 ] - [ 0.0003199100000000, -0.0001794900000000, -0.0004347500000000 ] - [ 0.0004111200000000, 0.0001727700000000, 0.0005534100000000 ] - [ 0.0003141100000000, 0.0001853300000000, -0.0004282400000000 ] - [ 0.1130345100000000, 0.3432614400000000, 0.0655225300000000 ] - [ 0.0002236900000000, -0.0002556600000000, -0.0005151200000000 ] - [ 0.0015684900000000, 0.0001472500000000, -0.0008039700000000 ] - [ 0.0012886600000000, -0.0016628700000000, -0.0005619400000000 ] - [ -0.0004730900000000, 0.0000565200000000, 0.0006390900000000 ] - [ -0.0001975500000000, -0.0025650300000000, 0.0004334700000000 ] - [ 0.0007743400000000, 0.0035214400000000, 0.0000632800000000 ] - [ 0.0003217900000000, -0.0000779100000000, 0.0005231300000000 ] - [ -0.0009952600000000, 0.0008791600000000, -0.0007248100000000 ] - [ 0.0002415600000000, 0.0008589800000000, -0.0007733800000000 ] - [ -0.0010204500000000, -0.0008642800000000, -0.0007649000000000 ] - [ -0.0001189500000000, -0.0008906500000000, -0.0003750700000000 ] - [ 0.0004237700000000, -0.0009640400000000, 0.0007198300000000 ] - [ -0.0010936500000000, -0.0008823400000000, 0.0007439300000000 ] - [ 0.0003324700000000, 0.0010130800000000, 0.0006208200000000 ] - [ -0.0011513500000000, 0.0008696400000000, 0.0008216200000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010173200000000, -0.0006163600000000, -0.0002707500000000 ] - [ -0.0011644000000000, -0.0014555600000000, 0.0009081800000000 ] - [ 0.0007285100000000, 0.0000717600000000, 0.0001101400000000 ] - [ 0.0018396100000000, -0.0007003000000000, 0.0004593600000000 ] - [ -0.0003175700000000, -0.0002787000000000, 0.0000226900000000 ] - [ -0.0006837000000000, -0.0000606700000000, 0.0000021500000000 ] - [ 0.0001322700000000, 0.0002384300000000, -0.0001104600000000 ] - [ -0.0005811600000000, 0.0000599300000000, -0.0000181400000000 ] - [ 0.0060858500000000, -0.0055024200000000, -0.0021636000000000 ] - [ 0.0006409300000000, -0.0030878600000000, 0.0001164000000000 ] - [ -0.0006081100000000, 0.0001005800000000, -0.0000317400000000 ] - [ -0.0005341700000000, -0.0000591900000000, -0.0000239900000000 ] - [ 0.0940467800000000, 0.3126578900000000, 0.0594955000000000 ] - [ -0.0001300400000000, -0.0003217100000000, -0.0001386100000000 ] - [ 0.0003698100000000, 0.0024008400000000, -0.0000778000000000 ] - [ -0.0000888800000000, 0.0001814500000000, -0.0000770600000000 ] - [ 0.0002917400000000, 0.0023757000000000, -0.0000567500000000 ] - [ -0.0002788100000000, 0.0005626600000000, 0.0000943800000000 ] - [ -0.0015044200000000, 0.0034164200000000, -0.0002506900000000 ] - [ -0.0002792700000000, -0.0006085200000000, 0.0001046500000000 ] - [ -0.0014278500000000, 0.0027245600000000, -0.0009136000000000 ] - [ -0.0008319500000000, -0.0005184600000000, 0.0004293900000000 ] - [ 0.0023039800000000, 0.0008518100000000, 0.0006120700000000 ] - [ -0.0014692200000000, 0.0006172800000000, 0.0009943200000000 ] - [ -0.0015180500000000, 0.0005651600000000, -0.0005771500000000 ] - [ 0.0002885800000000, 0.0004244900000000, -0.0003109900000000 ] - [ -0.0007588800000000, -0.0005056700000000, -0.0006136700000000 ] - [ 0.0001840600000000, -0.0003944100000000, -0.0002097100000000 ] - [ -0.0002293300000000, -0.0005334800000000, -0.0000987500000000 ] - [ 0.0005024300000000, -0.0012973200000000, -0.0001847000000000 ] - [ -0.0002312800000000, 0.0005596700000000, -0.0001047000000000 ] - [ -0.0001298600000000, -0.0003066200000000, -0.0000863000000000 ] - [ -0.0000071700000000, 0.0003447000000000, 0.0000997000000000 ] - [ 0.0005711000000000, -0.0007572200000000, 0.0000328800000000 ] - [ -0.0000092700000000, -0.0002948000000000, 0.0000809100000000 ] - [ -0.0001912300000000, -0.0010554200000000, 0.0001673500000000 ] - [ 0.0003804600000000, -0.0004562700000000, 0.0003507700000000 ] - [ -0.0010697600000000, -0.0005288900000000, 0.0006908900000000 ] - [ 0.0003339800000000, 0.0004449200000000, 0.0003046800000000 ] - [ -0.0004265200000000, 0.0005021500000000, 0.0002989000000000 ] - [ -0.0007258900000000, 0.0004421200000000, -0.0004640700000000 ] - [ 0.0005164000000000, -0.0001858400000000, -0.0004503100000000 ] - [ -0.0008555100000000, -0.0004474700000000, -0.0005764900000000 ] - [ 0.0013998900000000, -0.0005892500000000, -0.0008506200000000 ] - [ 0.0036669700000000, -0.0016170200000000, 0.0023288900000000 ] - [ -0.0004548900000000, -0.0013780200000000, 0.0000165900000000 ] - [ -0.0014021100000000, -0.0014441200000000, 0.0000899500000000 ] - [ 0.0020854700000000, -0.0041429500000000, -0.0003171700000000 ] - [ 0.0011346400000000, -0.0012840800000000, -0.0001183700000000 ] - [ 0.0000719400000000, -0.0006629400000000, -0.0001681900000000 ] - [ 0.0003350500000000, 0.0006751200000000, -0.0000624200000000 ] - [ 0.0005019900000000, -0.0004055300000000, -0.0001761000000000 ] - [ -0.0021966700000000, 0.0046145800000000, 0.0001184800000000 ] - [ 0.0009779500000000, 0.0022051300000000, -0.0004355000000000 ] - [ -0.0007745500000000, 0.0014614000000000, 0.0004813200000000 ] - [ -0.0001110600000000, -0.0001529600000000, 0.0005115000000000 ] - [ 0.0097385600000000, -0.0012721400000000, -0.0136216900000000 ] - [ -0.0009287200000000, 0.0008840800000000, -0.0016548100000000 ] - [ -0.0013892200000000, -0.0006829400000000, -0.0020580400000000 ] - [ -0.0009827900000000, 0.0009315000000000, -0.0009242500000000 ] - [ -0.0006062200000000, -0.0007871400000000, 0.0012471000000000 ] - [ 0.0001172400000000, 0.0008096600000000, 0.0001972300000000 ] - [ 0.0117016600000000, 0.0094921300000000, -0.0070161900000000 ] - [ -0.0005971400000000, 0.0004598100000000, 0.0003036300000000 ] - [ 0.0009948700000000, 0.0000339800000000, 0.0013047400000000 ] - [ -0.0145371400000000, 0.0009764600000000, 0.0201273800000000 ] - [ 0.0005930700000000, 0.0001061000000000, 0.0007218700000000 ] - [ -0.0003619200000000, -0.0000903900000000, 0.0017947300000000 ] - [ -0.0000116700000000, 0.0008194300000000, 0.0001285800000000 ] - [ 0.0006316400000000, 0.0010594200000000, 0.0001021000000000 ] - [ 0.0002599100000000, -0.0000427000000000, 0.0001670900000000 ] - [ 0.0000668800000000, -0.0005525200000000, 0.0001857500000000 ] - [ -0.0000005500000000, 0.0002997300000000, -0.0001280100000000 ] - [ 0.0001302300000000, 0.0000794400000000, -0.0001297900000000 ] - [ 0.0006276200000000, 0.0013591600000000, -0.0000803900000000 ] - [ -0.0008912000000000, 0.0010794900000000, -0.0000425000000000 ] - [ 0.0000893000000000, -0.0001573700000000, -0.0004794000000000 ] - [ -0.0004409800000000, -0.0007843300000000, -0.0004853800000000 ] - [ 0.0006184300000000, -0.0010401100000000, 0.0005282100000000 ] - [ -0.0005593100000000, -0.0008475400000000, 0.0005126600000000 ] - [ 0.0006427900000000, 0.0000191500000000, -0.0011277700000000 ] - [ 0.0000486000000000, 0.0000953800000000, -0.0005939100000000 ] - [ 0.0006303100000000, -0.0000438500000000, -0.0011335500000000 ] - [ 0.0000153000000000, -0.0000843600000000, -0.0006096300000000 ] - [ -0.0000475900000000, -0.0000790100000000, 0.0006823200000000 ] - [ 0.0007324200000000, 0.0000487900000000, 0.0011829700000000 ] - [ -0.0000592800000000, 0.0000689000000000, 0.0006777200000000 ] - [ 0.0007323300000000, -0.0000121900000000, 0.0011955500000000 ] - [ -0.0004021100000000, -0.0001787500000000, -0.0005686500000000 ] - [ -0.0003307000000000, -0.0001776200000000, 0.0004492000000000 ] - [ -0.0004167600000000, 0.0001828100000000, -0.0005614800000000 ] - [ -0.0003221200000000, 0.0001713800000000, 0.0004400300000000 ] - [ -0.1040269900000000, -0.3180237700000000, -0.0610651500000000 ] - [ 0.0010600300000000, 0.0020887800000000, -0.0008682500000000 ] - [ -0.0029065900000000, -0.0019732500000000, -0.0005781900000000 ] - [ -0.0000254100000000, -0.0001257200000000, -0.0008218100000000 ] - [ 0.0017775400000000, -0.0018766600000000, 0.0007416600000000 ] - [ -0.0010992000000000, 0.0008124300000000, 0.0009613900000000 ] - [ 0.0005048600000000, -0.0017875300000000, 0.0013284200000000 ] - [ -0.0016276800000000, 0.0019050800000000, 0.0008620300000000 ] - [ -0.0002724100000000, 0.0009274300000000, -0.0006541500000000 ] - [ 0.0010457900000000, 0.0009414100000000, -0.0006041400000000 ] - [ -0.0002472200000000, -0.0009466700000000, -0.0006151500000000 ] - [ 0.0014155200000000, -0.0009088800000000, -0.0010112500000000 ] - [ 0.0008578100000000, -0.0008352100000000, 0.0006571000000000 ] - [ -0.0001698000000000, -0.0009158400000000, 0.0006319600000000 ] - [ 0.0009569800000000, 0.0007923000000000, 0.0007635700000000 ] - [ -0.0001104900000000, 0.0009335600000000, 0.0005549600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002709100000000, 0.0000230000000000, 0.0000006800000000 ] - [ -0.0006182100000000, -0.0009356700000000, -0.0001537200000000 ] - [ 0.0003439000000000, -0.0000816800000000, 0.0000259700000000 ] - [ -0.0001395300000000, -0.0003125200000000, -0.0001168200000000 ] - [ 0.0003761000000000, -0.0000475900000000, -0.0000363400000000 ] - [ -0.0002850200000000, 0.0000124800000000, 0.0000020700000000 ] - [ 0.0002589600000000, 0.0000717400000000, 0.0000439100000000 ] - [ -0.0002895600000000, -0.0000131200000000, 0.0000010000000000 ] - [ -0.0018327100000000, 0.0023798100000000, 0.0007014200000000 ] - [ 0.0002920200000000, 0.0005865000000000, -0.0001015400000000 ] - [ 0.0000247500000000, 0.0000248400000000, -0.0000027500000000 ] - [ -0.0000165100000000, -0.0000429400000000, -0.0000079500000000 ] - [ -0.0361457300000000, -0.0616542000000000, -0.0450397500000000 ] - [ 0.0000958200000000, -0.0003804700000000, -0.0000829600000000 ] - [ -0.0002090100000000, 0.0004381700000000, 0.0018606200000000 ] - [ 0.0000773300000000, 0.0004423900000000, -0.0001195400000000 ] - [ 0.0003022600000000, 0.0005695600000000, 0.0000433100000000 ] - [ -0.0000978000000000, 0.0004250500000000, 0.0000995000000000 ] - [ 0.0000788000000000, -0.0007735400000000, 0.0002873500000000 ] - [ -0.0000957400000000, -0.0004144500000000, 0.0000993400000000 ] - [ 0.0093339000000000, 0.0227959900000000, 0.0053252400000000 ] - [ -0.0008264400000000, -0.0005300300000000, 0.0006463700000000 ] - [ 0.0001568000000000, 0.0010837700000000, 0.0010409000000000 ] - [ -0.0005471900000000, 0.0004549100000000, 0.0003346200000000 ] - [ -0.0005926700000000, 0.0004567900000000, -0.0004119000000000 ] - [ 0.0006469100000000, 0.0004745900000000, -0.0004637600000000 ] - [ -0.0006314400000000, -0.0004667300000000, -0.0005368700000000 ] - [ 0.0006440600000000, -0.0004728100000000, -0.0004619800000000 ] - [ -0.0000953500000000, -0.0004193300000000, -0.0000982800000000 ] - [ 0.0000448400000000, -0.0003343800000000, -0.0000906200000000 ] - [ -0.0000934700000000, 0.0004121100000000, -0.0000974500000000 ] - [ 0.0000691200000000, 0.0004340700000000, -0.0001013800000000 ] - [ 0.0001081900000000, 0.0004194400000000, 0.0000925500000000 ] - [ -0.0000565900000000, 0.0004865200000000, 0.0000620400000000 ] - [ 0.0001097700000000, -0.0004374800000000, 0.0001009000000000 ] - [ -0.0000788400000000, -0.0003513100000000, 0.0000801000000000 ] - [ 0.0006327800000000, -0.0004675500000000, 0.0004540700000000 ] - [ -0.0006537000000000, -0.0004700000000000, 0.0004635200000000 ] - [ 0.0006326800000000, 0.0004672000000000, 0.0004541700000000 ] - [ -0.0006743400000000, 0.0004709600000000, 0.0004832400000000 ] - [ -0.0006091200000000, 0.0004499500000000, -0.0004463500000000 ] - [ 0.0006674400000000, 0.0006055500000000, -0.0002695900000000 ] - [ -0.0005680800000000, -0.0004578000000000, -0.0004161500000000 ] - [ 0.0006278600000000, -0.0004179400000000, -0.0004549000000000 ] - [ -0.0006532100000000, 0.0004316700000000, 0.0000463000000000 ] - [ 0.0005421200000000, 0.0015767100000000, 0.0001288300000000 ] - [ 0.0010076100000000, -0.0002211300000000, 0.0001426900000000 ] - [ -0.0001085700000000, -0.0000405200000000, 0.0001558000000000 ] - [ 0.0001607000000000, -0.0005852000000000, -0.0001436500000000 ] - [ -0.0002022700000000, -0.0006202400000000, -0.0001308300000000 ] - [ 0.0001608100000000, 0.0005735700000000, -0.0001100000000000 ] - [ -0.0001985200000000, 0.0006075700000000, -0.0001278400000000 ] - [ 0.0009801100000000, -0.0013518500000000, -0.0003891100000000 ] - [ -0.0011740600000000, -0.0017700700000000, -0.0005191300000000 ] - [ 0.0000172100000000, -0.0000305100000000, 0.0004942300000000 ] - [ 0.0000197600000000, 0.0000379600000000, 0.0005030900000000 ] - [ -0.0005181100000000, 0.0003791000000000, -0.0005044000000000 ] - [ -0.0001111300000000, -0.0001836000000000, -0.0006433400000000 ] - [ 0.0014180000000000, 0.0002920200000000, -0.0020680900000000 ] - [ -0.0003661400000000, -0.0000833800000000, -0.0009503400000000 ] - [ -0.0008698300000000, -0.0000825200000000, 0.0000708500000000 ] - [ 0.0003182200000000, 0.0000215800000000, 0.0008401800000000 ] - [ 0.0016359000000000, 0.0008152200000000, 0.0041834400000000 ] - [ 0.0006488800000000, 0.0001276000000000, 0.0012362700000000 ] - [ -0.0002895500000000, -0.0003562800000000, -0.0004241300000000 ] - [ -0.0035560600000000, -0.0033970100000000, 0.0030496700000000 ] - [ 0.0000937700000000, 0.0001925700000000, 0.0001178100000000 ] - [ -0.0000251300000000, -0.0007684100000000, 0.0017508800000000 ] - [ -0.0001810700000000, 0.0005773900000000, 0.0001302900000000 ] - [ 0.0002114800000000, 0.0006071200000000, 0.0001293400000000 ] - [ -0.0001830500000000, -0.0005704900000000, 0.0001316000000000 ] - [ 0.0002146300000000, -0.0005965600000000, 0.0001177000000000 ] - [ 0.0001768600000000, -0.0006147700000000, -0.0001345900000000 ] - [ -0.0003088800000000, -0.0007553500000000, -0.0001444800000000 ] - [ 0.0000376100000000, 0.0003777400000000, -0.0001170500000000 ] - [ -0.0001937900000000, 0.0005882600000000, -0.0001444900000000 ] - [ -0.0000121100000000, 0.0000277900000000, -0.0005018300000000 ] - [ -0.0000190700000000, -0.0000292500000000, -0.0004977900000000 ] - [ -0.0000002900000000, -0.0000029900000000, 0.0004877100000000 ] - [ 0.0001089600000000, 0.0001723100000000, 0.0004841300000000 ] - [ 0.0003341700000000, 0.0000534300000000, -0.0008931100000000 ] - [ -0.0003507300000000, 0.0000380300000000, -0.0008962800000000 ] - [ 0.0003385000000000, -0.0000435900000000, -0.0008899900000000 ] - [ -0.0003365000000000, -0.0000404800000000, -0.0008883100000000 ] - [ -0.0003576800000000, -0.0000398800000000, 0.0009042900000000 ] - [ 0.0003531000000000, -0.0000412200000000, 0.0009024200000000 ] - [ -0.0003539000000000, 0.0000434300000000, 0.0009076100000000 ] - [ 0.0003511100000000, 0.0000243400000000, 0.0008939000000000 ] - [ -0.0000133300000000, -0.0001789400000000, -0.0000103900000000 ] - [ 0.0000100700000000, -0.0001747800000000, -0.0000140300000000 ] - [ 0.0000061000000000, 0.0001776300000000, 0.0000000800000000 ] - [ 0.0000088200000000, 0.0001775400000000, -0.0000125100000000 ] - [ 0.0296606400000000, 0.0413848700000000, 0.0312361200000000 ] - [ 0.0006614600000000, 0.0008071700000000, -0.0007074700000000 ] - [ -0.0004158600000000, -0.0013477300000000, -0.0022484000000000 ] - [ 0.0007702200000000, -0.0008709600000000, -0.0006603700000000 ] - [ 0.0005732400000000, -0.0010051800000000, 0.0007288900000000 ] - [ -0.0007708400000000, -0.0007624500000000, 0.0006148500000000 ] - [ 0.0007889000000000, 0.0011482900000000, 0.0005049800000000 ] - [ -0.0006610500000000, 0.0007809700000000, 0.0007452200000000 ] - [ -0.0006455300000000, 0.0008910000000000, -0.0006850900000000 ] - [ 0.0007679200000000, 0.0009081900000000, -0.0008157100000000 ] - [ -0.0006444300000000, -0.0008839500000000, -0.0006886100000000 ] - [ 0.0006079500000000, -0.0009110400000000, -0.0005966300000000 ] - [ 0.0006158300000000, -0.0008660500000000, 0.0006901200000000 ] - [ -0.0006536000000000, -0.0009019200000000, 0.0006888500000000 ] - [ 0.0005855200000000, 0.0008901500000000, 0.0006574500000000 ] - [ -0.0006500500000000, 0.0008931800000000, 0.0006901900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003109800000000, -0.0000215900000000, 0.0000006000000000 ] - [ 0.0000509300000000, 0.0009479300000000, 0.0001526200000000 ] - [ 0.0002307500000000, 0.0000825900000000, -0.0000267800000000 ] - [ -0.0004407500000000, 0.0003155400000000, 0.0001105800000000 ] - [ 0.0002008600000000, 0.0000478500000000, 0.0000356900000000 ] - [ -0.0002925100000000, -0.0000123700000000, -0.0000019800000000 ] - [ 0.0003187800000000, -0.0000721900000000, -0.0000432300000000 ] - [ -0.0002877800000000, 0.0000130700000000, -0.0000010500000000 ] - [ 0.0018476700000000, -0.0023756700000000, -0.0007211500000000 ] - [ -0.0003013400000000, -0.0005888600000000, 0.0000999600000000 ] - [ -0.0000244400000000, -0.0000260500000000, 0.0000032000000000 ] - [ 0.0000179300000000, 0.0000430800000000, 0.0000069400000000 ] - [ 0.0365612400000000, 0.0629901300000000, 0.0466534000000000 ] - [ 0.0000996600000000, -0.0004636100000000, -0.0001150600000000 ] - [ 0.0000105700000000, 0.0004008100000000, -0.0020594700000000 ] - [ 0.0001181700000000, 0.0004021600000000, -0.0000787300000000 ] - [ -0.0001103400000000, 0.0002647100000000, 0.0001564500000000 ] - [ -0.0000970700000000, 0.0004192500000000, 0.0000989100000000 ] - [ 0.0001222300000000, -0.0000850500000000, -0.0000881300000000 ] - [ -0.0000991700000000, -0.0004288700000000, 0.0000988200000000 ] - [ -0.0076360300000000, -0.0235948400000000, -0.0045742400000000 ] - [ -0.0004485300000000, -0.0004114900000000, 0.0002702200000000 ] - [ 0.0011344900000000, -0.0001465300000000, -0.0001191800000000 ] - [ -0.0007267700000000, 0.0004858000000000, 0.0005804900000000 ] - [ -0.0006818900000000, 0.0004840600000000, -0.0005063800000000 ] - [ 0.0006285800000000, 0.0004667200000000, -0.0004527300000000 ] - [ -0.0006458900000000, -0.0004746400000000, -0.0003807800000000 ] - [ 0.0006314900000000, -0.0004685500000000, -0.0004547400000000 ] - [ -0.0000991200000000, -0.0004233400000000, -0.0000999100000000 ] - [ 0.0001495400000000, -0.0005071600000000, -0.0001076800000000 ] - [ -0.0001005100000000, 0.0004283000000000, -0.0001003200000000 ] - [ 0.0001273300000000, 0.0004123200000000, -0.0000972400000000 ] - [ 0.0000872600000000, 0.0004248700000000, 0.0001058400000000 ] - [ -0.0001369100000000, 0.0003565900000000, 0.0001375800000000 ] - [ 0.0000851500000000, -0.0004050200000000, 0.0000974000000000 ] - [ -0.0001157400000000, -0.0004904900000000, 0.0001184300000000 ] - [ 0.0006418400000000, -0.0004733500000000, 0.0004615800000000 ] - [ -0.0006202200000000, -0.0004707900000000, 0.0004525500000000 ] - [ 0.0006409800000000, 0.0004736500000000, 0.0004607500000000 ] - [ -0.0006024600000000, 0.0004699900000000, 0.0004346800000000 ] - [ -0.0006657100000000, 0.0004912500000000, -0.0004700900000000 ] - [ 0.0006029000000000, 0.0003258100000000, -0.0006471300000000 ] - [ -0.0007073600000000, -0.0004834600000000, -0.0005003800000000 ] - [ 0.0006473400000000, -0.0005238000000000, -0.0004612700000000 ] - [ 0.0002643400000000, 0.0007490300000000, 0.0002193100000000 ] - [ -0.0001759500000000, -0.0004009100000000, 0.0001324700000000 ] - [ -0.0013691700000000, -0.0009452300000000, 0.0001063700000000 ] - [ 0.0004724800000000, -0.0011212300000000, 0.0001024500000000 ] - [ 0.0002055100000000, -0.0005885000000000, -0.0001151900000000 ] - [ -0.0001643700000000, -0.0005525100000000, -0.0001291600000000 ] - [ 0.0002054100000000, 0.0005968300000000, -0.0001499000000000 ] - [ -0.0001697700000000, 0.0005674100000000, -0.0001317800000000 ] - [ -0.0009793000000000, 0.0013402100000000, -0.0006074400000000 ] - [ 0.0011721900000000, 0.0017680400000000, -0.0004776000000000 ] - [ -0.0000160800000000, 0.0000274300000000, 0.0005021100000000 ] - [ -0.0000238300000000, -0.0000450900000000, 0.0004929200000000 ] - [ 0.0011602000000000, -0.0002865700000000, -0.0012139300000000 ] - [ -0.0005800600000000, 0.0002597000000000, -0.0011537700000000 ] - [ -0.0007126300000000, -0.0003691500000000, 0.0002319000000000 ] - [ -0.0003265900000000, 0.0000029800000000, -0.0008464100000000 ] - [ 0.0002183000000000, -0.0000075600000000, 0.0016991800000000 ] - [ 0.0003774100000000, -0.0001042900000000, 0.0009598800000000 ] - [ -0.0023522000000000, -0.0007830000000000, -0.0023796000000000 ] - [ 0.0000486100000000, -0.0000482000000000, 0.0005666400000000 ] - [ 0.0002845400000000, 0.0000012400000000, 0.0004162800000000 ] - [ 0.0036100600000000, 0.0030452700000000, -0.0031696700000000 ] - [ -0.0000938500000000, 0.0001638500000000, -0.0001168700000000 ] - [ -0.0000410600000000, 0.0011283900000000, -0.0017110600000000 ] - [ -0.0001859800000000, 0.0005984500000000, 0.0001290200000000 ] - [ 0.0001546600000000, 0.0005689600000000, 0.0001301000000000 ] - [ -0.0001825700000000, -0.0006027800000000, 0.0001278000000000 ] - [ 0.0001523700000000, -0.0005776700000000, 0.0001414300000000 ] - [ 0.0001893300000000, -0.0005634000000000, -0.0001245000000000 ] - [ -0.0000546900000000, -0.0004185300000000, -0.0001164600000000 ] - [ 0.0003285500000000, 0.0007956000000000, -0.0001417200000000 ] - [ -0.0001694500000000, 0.0005805300000000, -0.0001146500000000 ] - [ 0.0000095900000000, -0.0000225500000000, -0.0004943700000000 ] - [ 0.0000241700000000, 0.0000378800000000, -0.0004980100000000 ] - [ 0.0000056800000000, -0.0000069800000000, 0.0005082400000000 ] - [ -0.0001137200000000, -0.0001821700000000, 0.0005108700000000 ] - [ 0.0003618100000000, 0.0000263100000000, -0.0009064000000000 ] - [ -0.0003437300000000, 0.0000435600000000, -0.0009020300000000 ] - [ 0.0003562200000000, -0.0000370100000000, -0.0009082200000000 ] - [ -0.0003596900000000, -0.0000416200000000, -0.0009114400000000 ] - [ -0.0003351600000000, -0.0000394600000000, 0.0008924300000000 ] - [ 0.0003403000000000, -0.0000411700000000, 0.0008943200000000 ] - [ -0.0003387800000000, 0.0000375300000000, 0.0008891000000000 ] - [ 0.0003413000000000, 0.0000573500000000, 0.0009018700000000 ] - [ 0.0000097100000000, -0.0001757300000000, 0.0000054900000000 ] - [ -0.0000109900000000, -0.0001810400000000, 0.0000152600000000 ] - [ 0.0000004400000000, 0.0001764400000000, 0.0000084700000000 ] - [ -0.0000071000000000, 0.0001786300000000, 0.0000109600000000 ] - [ -0.0319502900000000, -0.0418818100000000, -0.0341708500000000 ] - [ 0.0006243700000000, 0.0009839100000000, -0.0006667700000000 ] - [ -0.0008768800000000, -0.0004288100000000, 0.0008723500000000 ] - [ 0.0005160300000000, -0.0009226200000000, -0.0007186800000000 ] - [ 0.0007153200000000, -0.0007781000000000, 0.0006481300000000 ] - [ -0.0005158400000000, -0.0010215100000000, 0.0007683900000000 ] - [ 0.0004945200000000, 0.0006416200000000, 0.0008715300000000 ] - [ -0.0006292800000000, 0.0010126600000000, 0.0006325900000000 ] - [ -0.0006391800000000, 0.0009053800000000, -0.0006909400000000 ] - [ 0.0005137500000000, 0.0008792800000000, -0.0005585200000000 ] - [ -0.0006437300000000, -0.0009130700000000, -0.0006899100000000 ] - [ 0.0006750900000000, -0.0008782600000000, -0.0007797400000000 ] - [ 0.0006664200000000, -0.0009254600000000, 0.0006837200000000 ] - [ -0.0006286900000000, -0.0008871700000000, 0.0006860000000000 ] - [ 0.0007023000000000, 0.0009073600000000, 0.0007219300000000 ] - [ -0.0006364900000000, 0.0008985700000000, 0.0006870500000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009583500000000, 0.0002034000000000, 0.0000257000000000 ] - [ -0.0038897000000000, 0.0001253100000000, 0.0010338000000000 ] - [ 0.0012510200000000, -0.0002192100000000, 0.0000169900000000 ] - [ -0.0029549800000000, -0.0008487800000000, -0.0003367100000000 ] - [ 0.0015040600000000, 0.0015174000000000, -0.0002947400000000 ] - [ 0.0005434100000000, -0.0000167500000000, -0.0000020300000000 ] - [ 0.0006454300000000, -0.0013231100000000, 0.0006593700000000 ] - [ 0.0005321100000000, 0.0000075300000000, 0.0000016400000000 ] - [ 0.0069135500000000, -0.0054817500000000, -0.0007267900000000 ] - [ -0.0008052800000000, 0.0010281700000000, 0.0000379100000000 ] - [ 0.0015666600000000, -0.0007139100000000, 0.0001477600000000 ] - [ 0.0011686200000000, 0.0005022200000000, 0.0000994900000000 ] - [ 0.0102272500000000, 0.0015482900000000, 0.0082395600000000 ] - [ 0.0008416100000000, -0.0006078500000000, 0.0000930600000000 ] - [ -0.0013460900000000, 0.0020738200000000, -0.0005841900000000 ] - [ 0.0006187400000000, 0.0012471100000000, -0.0001886100000000 ] - [ 0.0007556700000000, 0.0012913200000000, 0.0001428400000000 ] - [ 0.0003351600000000, 0.0000717400000000, 0.0000889900000000 ] - [ 0.0006708200000000, -0.0005379000000000, 0.0001055200000000 ] - [ 0.0003602900000000, 0.0000336300000000, 0.0000917800000000 ] - [ -0.2005316100000000, 0.0126933300000000, -0.1414787100000000 ] - [ -0.0002102800000000, -0.0001826200000000, 0.0007541000000000 ] - [ -0.0021150600000000, 0.0002071900000000, -0.0001555500000000 ] - [ 0.0028024100000000, -0.0000489100000000, -0.0016775600000000 ] - [ 0.0002065300000000, 0.0003894600000000, -0.0000807900000000 ] - [ 0.0015518600000000, 0.0005844100000000, -0.0009030700000000 ] - [ 0.0004612100000000, -0.0003508300000000, 0.0001007200000000 ] - [ 0.0015053400000000, -0.0005766900000000, -0.0008737200000000 ] - [ 0.0001993100000000, -0.0001610400000000, -0.0001020500000000 ] - [ 0.0003472000000000, -0.0008484300000000, -0.0000812000000000 ] - [ 0.0002181000000000, 0.0001131600000000, -0.0001015000000000 ] - [ 0.0001125100000000, 0.0002070600000000, -0.0000619500000000 ] - [ 0.0001895900000000, 0.0005046200000000, 0.0001263500000000 ] - [ -0.0000232400000000, 0.0002970900000000, 0.0000661000000000 ] - [ 0.0002424400000000, -0.0006323300000000, 0.0001685200000000 ] - [ -0.0006570900000000, -0.0011753600000000, 0.0001075900000000 ] - [ 0.0013994300000000, -0.0005559500000000, 0.0008327700000000 ] - [ -0.0000739300000000, -0.0003844400000000, 0.0001827800000000 ] - [ 0.0013597700000000, 0.0005507000000000, 0.0008018900000000 ] - [ 0.0001453400000000, 0.0003654300000000, 0.0000314400000000 ] - [ -0.0008179500000000, 0.0006221500000000, -0.0005507300000000 ] - [ -0.0015241500000000, -0.0000234500000000, 0.0002660700000000 ] - [ -0.0008561100000000, -0.0008348000000000, -0.0006846100000000 ] - [ -0.0005408800000000, -0.0004451500000000, 0.0000698300000000 ] - [ -0.0092354400000000, 0.0113140700000000, -0.0075373700000000 ] - [ 0.0012059200000000, 0.0027179600000000, 0.0004727200000000 ] - [ 0.0020992600000000, 0.0000660700000000, 0.0003711000000000 ] - [ -0.0081373700000000, 0.0118943000000000, 0.0019272900000000 ] - [ -0.0007753600000000, 0.0001632100000000, -0.0002179800000000 ] - [ -0.0012514800000000, -0.0015899000000000, -0.0000202000000000 ] - [ -0.0009770600000000, -0.0003348300000000, -0.0002756800000000 ] - [ -0.0011341300000000, 0.0013397500000000, -0.0000332000000000 ] - [ 0.0104764300000000, -0.0190015300000000, -0.0046986300000000 ] - [ -0.0016963100000000, -0.0031512500000000, -0.0006227900000000 ] - [ 0.0008004200000000, -0.0014368400000000, 0.0004975300000000 ] - [ 0.0009556800000000, 0.0017493200000000, 0.0004855100000000 ] - [ -0.0007962300000000, 0.0001406300000000, 0.0006917700000000 ] - [ -0.0001359500000000, 0.0010391900000000, -0.0014161100000000 ] - [ -0.0010418800000000, -0.0002292400000000, -0.0005865800000000 ] - [ 0.0001150000000000, 0.0001034300000000, -0.0008180000000000 ] - [ -0.0005262100000000, -0.0003374800000000, 0.0023020600000000 ] - [ 0.0006017700000000, -0.0001086700000000, 0.0013456400000000 ] - [ -0.0023092000000000, -0.0025991700000000, 0.0019808700000000 ] - [ -0.0001301600000000, 0.0003020700000000, 0.0009064900000000 ] - [ 0.0003105700000000, 0.0001048100000000, 0.0003283600000000 ] - [ 0.0022693300000000, -0.0004544400000000, -0.0030150300000000 ] - [ -0.0004128100000000, 0.0002583800000000, -0.0005336500000000 ] - [ 0.0006893900000000, -0.0000270900000000, 0.0000810300000000 ] - [ -0.0010709200000000, 0.0013475800000000, 0.0000479200000000 ] - [ -0.0004994700000000, -0.0000040000000000, 0.0001732000000000 ] - [ -0.0009673500000000, -0.0011199400000000, 0.0000617800000000 ] - [ -0.0006728200000000, 0.0001590000000000, 0.0002213200000000 ] - [ 0.0005701200000000, -0.0012267800000000, -0.0002571500000000 ] - [ 0.0015301100000000, 0.0002091800000000, -0.0002553600000000 ] - [ 0.0008684400000000, 0.0019504900000000, -0.0001144500000000 ] - [ 0.0010194900000000, 0.0003003000000000, -0.0002816900000000 ] - [ 0.0007274000000000, -0.0013204700000000, -0.0004971300000000 ] - [ 0.0005856300000000, 0.0010475900000000, -0.0005058500000000 ] - [ -0.0004943800000000, 0.0009188500000000, 0.0003751600000000 ] - [ -0.0009457700000000, -0.0018586300000000, 0.0004854800000000 ] - [ -0.0002482900000000, 0.0000141800000000, -0.0004091700000000 ] - [ -0.0014201100000000, -0.0000604700000000, -0.0017659900000000 ] - [ -0.0002273200000000, 0.0000906400000000, -0.0003815800000000 ] - [ -0.0012575400000000, 0.0000461100000000, -0.0016523000000000 ] - [ -0.0009846400000000, 0.0000722700000000, 0.0013250700000000 ] - [ -0.0006517300000000, -0.0004072500000000, 0.0001918800000000 ] - [ -0.0009495100000000, -0.0000504700000000, 0.0013394800000000 ] - [ -0.0007204800000000, 0.0002294100000000, 0.0001171400000000 ] - [ 0.0010246000000000, -0.0001575400000000, 0.0015005200000000 ] - [ 0.0006914200000000, -0.0001888900000000, -0.0009426500000000 ] - [ 0.0011071200000000, 0.0001398000000000, 0.0014647600000000 ] - [ 0.0006953600000000, 0.0002168600000000, -0.0009331400000000 ] - [ 0.1938686900000000, -0.0128834200000000, 0.1415786300000000 ] - [ 0.0000779500000000, 0.0009795800000000, -0.0004986000000000 ] - [ 0.0025220200000000, -0.0016237300000000, -0.0002666500000000 ] - [ -0.0004757800000000, -0.0002310000000000, -0.0006692400000000 ] - [ -0.0003528600000000, -0.0015581400000000, 0.0003978200000000 ] - [ 0.0009424200000000, 0.0007348900000000, 0.0008869300000000 ] - [ -0.0010004100000000, 0.0008798200000000, 0.0004818200000000 ] - [ 0.0008664400000000, 0.0011980900000000, 0.0004818900000000 ] - [ -0.0016346900000000, 0.0009170000000000, -0.0008416800000000 ] - [ -0.0004930500000000, 0.0005156300000000, -0.0010956600000000 ] - [ -0.0015848800000000, -0.0008620700000000, -0.0008391700000000 ] - [ -0.0021337200000000, -0.0007637300000000, 0.0006642500000000 ] - [ 0.0005553700000000, -0.0011512700000000, 0.0008047800000000 ] - [ -0.0018272700000000, -0.0007871100000000, 0.0008990100000000 ] - [ 0.0004735900000000, 0.0014388600000000, 0.0007898000000000 ] - [ -0.0017648000000000, 0.0007107300000000, 0.0008956100000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003707100000000, -0.0002009200000000, -0.0000253400000000 ] - [ 0.0032590300000000, -0.0001366500000000, -0.0009841000000000 ] - [ -0.0006589500000000, 0.0002167800000000, -0.0000171100000000 ] - [ 0.0023357800000000, 0.0008368200000000, 0.0003284400000000 ] - [ -0.0009118900000000, -0.0014910900000000, 0.0002870200000000 ] - [ -0.0011092500000000, 0.0000163800000000, 0.0000021800000000 ] - [ -0.0000625900000000, 0.0012994800000000, -0.0006462000000000 ] - [ -0.0010981600000000, -0.0000072000000000, -0.0000015300000000 ] - [ -0.0068771200000000, 0.0054480200000000, 0.0006706500000000 ] - [ 0.0007946200000000, -0.0010196400000000, -0.0000362400000000 ] - [ -0.0015428000000000, 0.0006989100000000, -0.0001446700000000 ] - [ -0.0011521500000000, -0.0004937500000000, -0.0000988200000000 ] - [ -0.0104916200000000, -0.0023037000000000, -0.0087346300000000 ] - [ -0.0006340100000000, -0.0002369900000000, -0.0002877300000000 ] - [ 0.0011339000000000, -0.0012139700000000, 0.0003907800000000 ] - [ -0.0004149400000000, -0.0003891500000000, -0.0000110700000000 ] - [ -0.0005516400000000, -0.0004382900000000, 0.0000557400000000 ] - [ -0.0005246700000000, 0.0007673800000000, 0.0001092800000000 ] - [ -0.0004675500000000, -0.0003099100000000, 0.0000928000000000 ] - [ -0.0005490900000000, -0.0008691300000000, 0.0001061800000000 ] - [ 0.2120738100000000, -0.0156634500000000, 0.1549716100000000 ] - [ -0.0010628900000000, -0.0007537000000000, 0.0001719500000000 ] - [ 0.0033570500000000, 0.0007324100000000, 0.0010711600000000 ] - [ -0.0040115400000000, 0.0009812200000000, 0.0025576200000000 ] - [ -0.0014702200000000, 0.0005500700000000, -0.0008312300000000 ] - [ -0.0002622900000000, 0.0003578200000000, -0.0000212600000000 ] - [ -0.0017230600000000, -0.0005888500000000, -0.0010117400000000 ] - [ -0.0002171900000000, -0.0003653800000000, -0.0000496000000000 ] - [ -0.0003905200000000, -0.0006770200000000, -0.0000959800000000 ] - [ -0.0001468700000000, -0.0000026200000000, -0.0001168600000000 ] - [ -0.0004085400000000, 0.0007217300000000, -0.0000964100000000 ] - [ 0.0000847500000000, 0.0006331400000000, -0.0001359800000000 ] - [ 0.0000067300000000, 0.0003397200000000, 0.0000723700000000 ] - [ -0.0001731600000000, 0.0005393300000000, 0.0001322900000000 ] - [ -0.0000449400000000, -0.0002127900000000, 0.0000310600000000 ] - [ 0.0004535700000000, 0.0003209400000000, 0.0000909400000000 ] - [ -0.0001139000000000, -0.0003853200000000, 0.0000890800000000 ] - [ -0.0011922900000000, -0.0005545400000000, 0.0007297000000000 ] - [ -0.0000754100000000, 0.0003904200000000, 0.0001187700000000 ] - [ -0.0014097100000000, 0.0005733700000000, 0.0008805100000000 ] - [ -0.0004623100000000, 0.0003208200000000, -0.0003683800000000 ] - [ 0.0027713000000000, 0.0009432000000000, -0.0011759800000000 ] - [ -0.0004272800000000, -0.0001125700000000, -0.0002390500000000 ] - [ 0.0018006000000000, -0.0004955100000000, -0.0009795700000000 ] - [ 0.0085150200000000, -0.0098244200000000, 0.0074457800000000 ] - [ -0.0008223200000000, -0.0015202800000000, -0.0002076300000000 ] - [ -0.0024230600000000, -0.0012241300000000, -0.0001145300000000 ] - [ 0.0083480100000000, -0.0128602700000000, -0.0016357900000000 ] - [ 0.0011285000000000, -0.0013250100000000, -0.0000429000000000 ] - [ 0.0008696500000000, 0.0004032500000000, -0.0002385600000000 ] - [ 0.0013261100000000, 0.0014903900000000, 0.0000137800000000 ] - [ 0.0007531800000000, -0.0001574500000000, -0.0002250300000000 ] - [ -0.0102510700000000, 0.0186360800000000, 0.0035919100000000 ] - [ 0.0016671200000000, 0.0031074100000000, -0.0003735600000000 ] - [ -0.0007863800000000, 0.0014115200000000, 0.0004987000000000 ] - [ -0.0009469100000000, -0.0017323300000000, 0.0005104800000000 ] - [ 0.0014702900000000, -0.0000537700000000, -0.0024610400000000 ] - [ -0.0005637900000000, -0.0009409100000000, -0.0003959500000000 ] - [ 0.0017302800000000, 0.0001431300000000, -0.0012721200000000 ] - [ -0.0008046300000000, -0.0001821700000000, -0.0009797000000000 ] - [ -0.0001416700000000, 0.0002487500000000, -0.0005212500000000 ] - [ 0.0000972600000000, 0.0000267400000000, 0.0004596500000000 ] - [ 0.0015888600000000, 0.0026436900000000, -0.0001572100000000 ] - [ 0.0008152600000000, -0.0002178600000000, 0.0008877800000000 ] - [ -0.0003032900000000, -0.0004526700000000, -0.0003183700000000 ] - [ -0.0022406800000000, 0.0000907600000000, 0.0029688400000000 ] - [ 0.0004080900000000, 0.0000971100000000, 0.0005282000000000 ] - [ -0.0007375200000000, 0.0003763900000000, -0.0000273900000000 ] - [ 0.0006917900000000, -0.0001617300000000, 0.0002106300000000 ] - [ 0.0008537600000000, 0.0011679700000000, 0.0000872300000000 ] - [ 0.0005916700000000, -0.0000571200000000, 0.0001967300000000 ] - [ 0.0010252200000000, -0.0013185400000000, 0.0000395000000000 ] - [ -0.0001985800000000, 0.0000476000000000, -0.0000043000000000 ] - [ -0.0018660300000000, -0.0013607900000000, -0.0000050400000000 ] - [ -0.0004819900000000, -0.0007449400000000, -0.0001440700000000 ] - [ -0.0013677500000000, 0.0008659600000000, 0.0000203600000000 ] - [ -0.0007198900000000, 0.0013073000000000, -0.0004990200000000 ] - [ -0.0005685900000000, -0.0010185400000000, -0.0004902500000000 ] - [ 0.0004955000000000, -0.0009199300000000, 0.0006192500000000 ] - [ 0.0009175300000000, 0.0018110500000000, 0.0005108200000000 ] - [ 0.0009372000000000, 0.0000667800000000, -0.0013834400000000 ] - [ 0.0007076300000000, 0.0001419100000000, -0.0000468100000000 ] - [ 0.0009147900000000, -0.0001700700000000, -0.0014097000000000 ] - [ 0.0005477500000000, -0.0001280600000000, -0.0001576300000000 ] - [ 0.0002814800000000, -0.0001513100000000, 0.0004782800000000 ] - [ 0.0013326600000000, 0.0003165400000000, 0.0015964500000000 ] - [ 0.0002477000000000, 0.0001313400000000, 0.0004636500000000 ] - [ 0.0013982300000000, -0.0001434800000000, 0.0016678800000000 ] - [ -0.0010121000000000, -0.0001953400000000, -0.0014820000000000 ] - [ -0.0006822600000000, -0.0001652300000000, 0.0009306500000000 ] - [ -0.0010842700000000, 0.0002120800000000, -0.0014346500000000 ] - [ -0.0006840600000000, 0.0001385100000000, 0.0009185500000000 ] - [ -0.2050387100000000, 0.0165444600000000, -0.1547649100000000 ] - [ 0.0012017200000000, 0.0008097400000000, -0.0008712700000000 ] - [ -0.0037758200000000, -0.0001730200000000, -0.0011110800000000 ] - [ 0.0017536400000000, -0.0015531700000000, -0.0007085100000000 ] - [ 0.0016315500000000, -0.0002349500000000, 0.0009731200000000 ] - [ -0.0022153600000000, -0.0025044400000000, 0.0004900200000000 ] - [ 0.0022703600000000, 0.0009005000000000, 0.0008904000000000 ] - [ -0.0021430800000000, 0.0006007800000000, 0.0008927500000000 ] - [ 0.0003308400000000, 0.0008723100000000, -0.0005347000000000 ] - [ 0.0017678800000000, 0.0012604500000000, -0.0002877100000000 ] - [ 0.0002748400000000, -0.0009328400000000, -0.0005423000000000 ] - [ 0.0033758000000000, -0.0010200200000000, -0.0020153300000000 ] - [ 0.0007349000000000, -0.0006366700000000, 0.0005691200000000 ] - [ 0.0005190500000000, -0.0009952900000000, 0.0004774800000000 ] - [ 0.0008221400000000, 0.0003656300000000, 0.0005918000000000 ] - [ 0.0004547000000000, 0.0010748500000000, 0.0004833300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001998300000000, 0.0000179300000000, 0.0000009300000000 ] - [ 0.0001019500000000, -0.0001471100000000, -0.0002280900000000 ] - [ 0.0001764000000000, -0.0000074100000000, 0.0000008800000000 ] - [ -0.0000573100000000, 0.0012012100000000, 0.0000792400000000 ] - [ 0.0008561200000000, -0.0004457300000000, 0.0001179900000000 ] - [ -0.0003901400000000, 0.0000262600000000, 0.0000034900000000 ] - [ 0.0002131700000000, 0.0005062600000000, -0.0002107700000000 ] - [ -0.0003830800000000, -0.0000231600000000, 0.0000021000000000 ] - [ -0.0026831100000000, 0.0000408200000000, -0.0013094800000000 ] - [ 0.0002911400000000, 0.0002408700000000, -0.0000562900000000 ] - [ -0.0001876400000000, 0.0002545600000000, -0.0000413200000000 ] - [ -0.0001419700000000, -0.0002201300000000, -0.0000441500000000 ] - [ 0.0280374700000000, -0.0037454200000000, 0.0230669200000000 ] - [ -0.0000979400000000, -0.0003783500000000, -0.0001595400000000 ] - [ 0.0005054500000000, 0.0000573000000000, -0.0007137600000000 ] - [ -0.0000243800000000, 0.0002789900000000, -0.0000842200000000 ] - [ 0.0000346600000000, 0.0003353700000000, 0.0000860900000000 ] - [ -0.0001620000000000, 0.0004699800000000, 0.0001038600000000 ] - [ 0.0000082600000000, -0.0003868700000000, 0.0000956800000000 ] - [ -0.0001699000000000, -0.0005000300000000, 0.0001020300000000 ] - [ 0.0138962000000000, -0.0584794400000000, 0.0105577800000000 ] - [ -0.0009221900000000, -0.0006105600000000, 0.0004890500000000 ] - [ 0.0009008900000000, 0.0005063100000000, 0.0004352400000000 ] - [ -0.0011564500000000, 0.0006279200000000, 0.0009635300000000 ] - [ -0.0007173400000000, 0.0004837000000000, -0.0004935500000000 ] - [ 0.0005240700000000, 0.0004587200000000, -0.0004062500000000 ] - [ -0.0007556700000000, -0.0004983500000000, -0.0005255900000000 ] - [ 0.0005314300000000, -0.0004599900000000, -0.0004088100000000 ] - [ -0.0001180400000000, -0.0004378100000000, -0.0000970700000000 ] - [ 0.0000475900000000, -0.0003670500000000, -0.0000994200000000 ] - [ -0.0001219100000000, 0.0004490000000000, -0.0000967100000000 ] - [ 0.0000365700000000, 0.0003919300000000, -0.0001002000000000 ] - [ 0.0001560500000000, 0.0004528900000000, 0.0000792100000000 ] - [ -0.0005365500000000, 0.0010726100000000, 0.0002401700000000 ] - [ 0.0001311900000000, -0.0004479100000000, 0.0000871300000000 ] - [ -0.0000969300000000, -0.0003075500000000, 0.0000465800000000 ] - [ 0.0005512700000000, -0.0004574000000000, 0.0004149800000000 ] - [ -0.0007226500000000, -0.0004760700000000, 0.0004925700000000 ] - [ 0.0005563900000000, 0.0004581200000000, 0.0004179900000000 ] - [ -0.0007413200000000, 0.0004817400000000, 0.0005199400000000 ] - [ -0.0004848500000000, 0.0003975000000000, -0.0004188400000000 ] - [ 0.0011234000000000, 0.0021591700000000, -0.0007438500000000 ] - [ -0.0002738400000000, -0.0002986400000000, -0.0001923400000000 ] - [ 0.0006627200000000, -0.0003463800000000, -0.0004583500000000 ] - [ 0.0069131300000000, 0.0023876200000000, 0.0040650800000000 ] - [ 0.0003833800000000, 0.0016788100000000, 0.0004020100000000 ] - [ 0.0008030900000000, 0.0002280000000000, -0.0004582100000000 ] - [ 0.0015332400000000, -0.0038536500000000, 0.0000997700000000 ] - [ 0.0002746500000000, -0.0006691000000000, -0.0001238300000000 ] - [ -0.0000475100000000, -0.0004723700000000, -0.0001437100000000 ] - [ 0.0003041700000000, 0.0006934300000000, -0.0001137100000000 ] - [ -0.0000657900000000, 0.0005070500000000, -0.0001420800000000 ] - [ -0.0072088900000000, 0.0102241300000000, -0.0025258500000000 ] - [ -0.0014955000000000, -0.0020146800000000, -0.0003525100000000 ] - [ -0.0000861200000000, 0.0001530600000000, 0.0004964400000000 ] - [ -0.0001105100000000, -0.0002034400000000, 0.0004988300000000 ] - [ 0.0006263800000000, -0.0001784400000000, -0.0011946400000000 ] - [ -0.0003632900000000, 0.0002963600000000, -0.0009753200000000 ] - [ 0.0005083700000000, -0.0003971400000000, -0.0009733100000000 ] - [ -0.0000964700000000, -0.0004926800000000, -0.0007443600000000 ] - [ -0.0002908900000000, 0.0003675100000000, 0.0008219800000000 ] - [ 0.0004897500000000, 0.0000037800000000, 0.0010950800000000 ] - [ -0.0004134400000000, 0.0015062200000000, 0.0002458600000000 ] - [ 0.0003779200000000, -0.0000148300000000, 0.0007638000000000 ] - [ 0.0001526600000000, -0.0001173100000000, 0.0002953000000000 ] - [ -0.0002330700000000, 0.0002379200000000, 0.0003924100000000 ] - [ -0.0002378400000000, 0.0000891300000000, -0.0003568500000000 ] - [ -0.0000766300000000, 0.0005034900000000, 0.0000496500000000 ] - [ -0.0000748400000000, 0.0004851000000000, 0.0001393400000000 ] - [ 0.0002756700000000, 0.0006552900000000, 0.0001234500000000 ] - [ -0.0000857000000000, -0.0005071200000000, 0.0001376300000000 ] - [ 0.0002939500000000, -0.0006734100000000, 0.0001166300000000 ] - [ 0.0001685300000000, -0.0008566400000000, -0.0001878100000000 ] - [ -0.0011381000000000, -0.0018186700000000, 0.0000950700000000 ] - [ -0.0007391800000000, -0.0008605800000000, -0.0002395900000000 ] - [ -0.0002420100000000, 0.0003806900000000, -0.0001076400000000 ] - [ -0.0000939900000000, 0.0001704000000000, -0.0004994200000000 ] - [ -0.0000737100000000, -0.0001330700000000, -0.0004978600000000 ] - [ -0.0001895400000000, 0.0002612000000000, 0.0005196300000000 ] - [ 0.0011131200000000, 0.0015553400000000, 0.0006436600000000 ] - [ 0.0003429500000000, 0.0000746300000000, -0.0009313700000000 ] - [ -0.0001541000000000, 0.0000522500000000, -0.0007077800000000 ] - [ 0.0003650800000000, -0.0001023400000000, -0.0009353100000000 ] - [ -0.0002129800000000, -0.0000476300000000, -0.0007987200000000 ] - [ -0.0003147800000000, -0.0000591200000000, 0.0008951600000000 ] - [ 0.0004846900000000, 0.0000569700000000, 0.0010024800000000 ] - [ -0.0003233800000000, 0.0000557200000000, 0.0009063400000000 ] - [ 0.0005653900000000, -0.0000278600000000, 0.0010387300000000 ] - [ -0.0001932700000000, -0.0001891100000000, -0.0002967500000000 ] - [ -0.0000145100000000, -0.0001716700000000, 0.0000224700000000 ] - [ -0.0001459400000000, 0.0001876500000000, -0.0001884400000000 ] - [ -0.0000451500000000, 0.0001661000000000, 0.0000505100000000 ] - [ -0.0419073900000000, 0.0516955100000000, -0.0333326600000000 ] - [ 0.0007264600000000, 0.0008515700000000, -0.0007247400000000 ] - [ -0.0013838500000000, -0.0009911300000000, -0.0001464900000000 ] - [ 0.0008026400000000, -0.0008978400000000, -0.0007297400000000 ] - [ 0.0007064500000000, -0.0008625600000000, 0.0007177400000000 ] - [ 0.0002129500000000, -0.0027833600000000, 0.0002826100000000 ] - [ 0.0008377700000000, 0.0008673600000000, 0.0007087300000000 ] - [ -0.0007151800000000, 0.0006656700000000, 0.0006996100000000 ] - [ -0.0005357200000000, 0.0008713400000000, -0.0006739000000000 ] - [ 0.0010248800000000, 0.0010634600000000, -0.0006805000000000 ] - [ -0.0005439600000000, -0.0008885100000000, -0.0006780400000000 ] - [ 0.0010787100000000, -0.0009860700000000, -0.0009251500000000 ] - [ 0.0004820900000000, -0.0008062300000000, 0.0006882800000000 ] - [ -0.0004904400000000, -0.0009271400000000, 0.0006609300000000 ] - [ 0.0003972900000000, 0.0007340900000000, 0.0005335800000000 ] - [ -0.0004986900000000, 0.0009490600000000, 0.0006627300000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003748200000000, -0.0000173000000000, -0.0000014700000000 ] - [ -0.0006829000000000, 0.0001273400000000, 0.0002283000000000 ] - [ 0.0004026400000000, 0.0000047500000000, -0.0000002000000000 ] - [ -0.0005138800000000, -0.0012050000000000, -0.0000773500000000 ] - [ -0.0002755800000000, 0.0004398100000000, -0.0001187400000000 ] - [ -0.0001870600000000, -0.0000254400000000, -0.0000031100000000 ] - [ 0.0003638300000000, -0.0005008600000000, 0.0002087700000000 ] - [ -0.0001930600000000, 0.0000226400000000, -0.0000021900000000 ] - [ 0.0026634100000000, -0.0000888600000000, 0.0013001200000000 ] - [ -0.0002925700000000, -0.0002394000000000, 0.0000568500000000 ] - [ 0.0001872000000000, -0.0002528100000000, 0.0000401400000000 ] - [ 0.0001449800000000, 0.0002194300000000, 0.0000435700000000 ] - [ -0.0283888900000000, 0.0027729200000000, -0.0233226000000000 ] - [ 0.0002930500000000, -0.0004699300000000, -0.0000398300000000 ] - [ -0.0007052600000000, 0.0008045400000000, 0.0005170700000000 ] - [ 0.0002201300000000, 0.0005672000000000, -0.0001145800000000 ] - [ 0.0001650700000000, 0.0005210100000000, 0.0001128800000000 ] - [ -0.0000341700000000, 0.0003775100000000, 0.0000952300000000 ] - [ 0.0001873800000000, -0.0004534900000000, 0.0001029900000000 ] - [ -0.0000264700000000, -0.0003475400000000, 0.0000970000000000 ] - [ -0.0143941000000000, 0.0583825000000000, -0.0110981600000000 ] - [ -0.0003528400000000, -0.0003317200000000, 0.0004276500000000 ] - [ 0.0003770500000000, 0.0004369200000000, 0.0004820200000000 ] - [ -0.0001277900000000, 0.0003133800000000, -0.0000424400000000 ] - [ -0.0005585400000000, 0.0004574200000000, -0.0004233000000000 ] - [ 0.0007515900000000, 0.0004821700000000, -0.0005112700000000 ] - [ -0.0005184800000000, -0.0004426400000000, -0.0003921900000000 ] - [ 0.0007437700000000, -0.0004810100000000, -0.0005080800000000 ] - [ -0.0000778600000000, -0.0004087800000000, -0.0001018400000000 ] - [ 0.0001484300000000, -0.0004810000000000, -0.0000996600000000 ] - [ -0.0000736000000000, 0.0003963800000000, -0.0001019300000000 ] - [ 0.0001576500000000, 0.0004523100000000, -0.0000984000000000 ] - [ 0.0000414900000000, 0.0003954700000000, 0.0001196000000000 ] - [ 0.0003343800000000, -0.0002158800000000, -0.0000401800000000 ] - [ 0.0000657600000000, -0.0003991300000000, 0.0001118400000000 ] - [ -0.0001009300000000, -0.0005409700000000, 0.0001518700000000 ] - [ 0.0007236600000000, -0.0004827100000000, 0.0005020900000000 ] - [ -0.0005543100000000, -0.0004642900000000, 0.0004253100000000 ] - [ 0.0007175400000000, 0.0004824700000000, 0.0004979500000000 ] - [ -0.0005342000000000, 0.0004588200000000, 0.0003974400000000 ] - [ -0.0007880200000000, 0.0005425200000000, -0.0004973700000000 ] - [ 0.0001581600000000, -0.0011896900000000, -0.0001743200000000 ] - [ -0.0009960500000000, -0.0006397400000000, -0.0007211700000000 ] - [ 0.0006133000000000, -0.0005933600000000, -0.0004590500000000 ] - [ -0.0073504300000000, -0.0012574200000000, -0.0038316100000000 ] - [ -0.0000348800000000, -0.0005261700000000, -0.0001448800000000 ] - [ -0.0011685400000000, -0.0013961200000000, 0.0007285400000000 ] - [ -0.0011503100000000, 0.0026261100000000, 0.0001476600000000 ] - [ 0.0000837900000000, -0.0005015900000000, -0.0001367600000000 ] - [ -0.0003112000000000, -0.0006998600000000, -0.0001172000000000 ] - [ 0.0000505600000000, 0.0004720800000000, -0.0001467400000000 ] - [ -0.0002919600000000, 0.0006616200000000, -0.0001182900000000 ] - [ 0.0072691500000000, -0.0101976300000000, 0.0015665500000000 ] - [ 0.0015128200000000, 0.0020455700000000, -0.0006422000000000 ] - [ 0.0000866700000000, -0.0001537200000000, 0.0004995500000000 ] - [ 0.0001096200000000, 0.0002019800000000, 0.0004971700000000 ] - [ 0.0000827800000000, 0.0002541500000000, -0.0006293700000000 ] - [ -0.0003255600000000, -0.0002135400000000, -0.0008236800000000 ] - [ 0.0001713200000000, 0.0003132700000000, -0.0008411400000000 ] - [ -0.0005903100000000, 0.0004074200000000, -0.0010522700000000 ] - [ -0.0004015200000000, -0.0004490900000000, 0.0009836700000000 ] - [ 0.0002103300000000, -0.0000817000000000, 0.0007134300000000 ] - [ -0.0002459500000000, -0.0013871700000000, 0.0015441000000000 ] - [ 0.0003214600000000, 0.0000983400000000, 0.0010449000000000 ] - [ -0.0001570200000000, -0.0002405400000000, -0.0003005200000000 ] - [ 0.0002062000000000, -0.0005870500000000, -0.0003526700000000 ] - [ 0.0002318100000000, 0.0002667300000000, 0.0003485000000000 ] - [ 0.0000593600000000, -0.0001487100000000, -0.0000377600000000 ] - [ -0.0002828000000000, 0.0006870500000000, 0.0001208800000000 ] - [ 0.0000827500000000, 0.0005169100000000, 0.0001366400000000 ] - [ -0.0002683100000000, -0.0006569900000000, 0.0001228000000000 ] - [ 0.0000634500000000, -0.0004957500000000, 0.0001433900000000 ] - [ 0.0001876300000000, -0.0003141700000000, -0.0000735200000000 ] - [ 0.0007698700000000, 0.0006333900000000, -0.0003518700000000 ] - [ 0.0010840500000000, 0.0020130400000000, -0.0000220200000000 ] - [ -0.0001156500000000, 0.0007851000000000, -0.0001525800000000 ] - [ 0.0000931600000000, -0.0001674500000000, -0.0004966700000000 ] - [ 0.0000764700000000, 0.0001371300000000, -0.0004978500000000 ] - [ 0.0001945100000000, -0.0002701100000000, 0.0004764900000000 ] - [ -0.0011047800000000, -0.0015448900000000, 0.0003555300000000 ] - [ 0.0003513900000000, 0.0000061700000000, -0.0008716100000000 ] - [ -0.0005384600000000, 0.0000299100000000, -0.0010928700000000 ] - [ 0.0003281300000000, 0.0000201600000000, -0.0008662900000000 ] - [ -0.0004822200000000, -0.0000343400000000, -0.0010045500000000 ] - [ -0.0003787800000000, -0.0000211600000000, 0.0009070100000000 ] - [ 0.0002094800000000, -0.0001381400000000, 0.0007990700000000 ] - [ -0.0003696700000000, 0.0000253600000000, 0.0008951000000000 ] - [ 0.0001282800000000, 0.0001096400000000, 0.0007624100000000 ] - [ 0.0001893000000000, -0.0001659000000000, 0.0002911500000000 ] - [ 0.0000139100000000, -0.0001850400000000, -0.0000218900000000 ] - [ 0.0001507200000000, 0.0001674800000000, 0.0001944900000000 ] - [ 0.0000467500000000, 0.0001903300000000, -0.0000523200000000 ] - [ 0.0425596100000000, -0.0505207100000000, 0.0334738600000000 ] - [ 0.0005562400000000, 0.0009516200000000, -0.0006539200000000 ] - [ 0.0000997200000000, -0.0008190700000000, -0.0012389700000000 ] - [ 0.0004827400000000, -0.0008996300000000, -0.0006505000000000 ] - [ 0.0005760100000000, -0.0009428600000000, 0.0006598800000000 ] - [ -0.0014812500000000, 0.0009550100000000, 0.0010854500000000 ] - [ 0.0004419000000000, 0.0009200400000000, 0.0006676800000000 ] - [ -0.0005689100000000, 0.0011391100000000, 0.0006822800000000 ] - [ -0.0007498900000000, 0.0009327100000000, -0.0007053000000000 ] - [ 0.0002561200000000, 0.0007346200000000, -0.0006951400000000 ] - [ -0.0007450400000000, -0.0009236600000000, -0.0007052500000000 ] - [ 0.0002129300000000, -0.0008123400000000, -0.0004560400000000 ] - [ 0.0007957900000000, -0.0009906400000000, 0.0006873600000000 ] - [ -0.0007935400000000, -0.0008700600000000, 0.0007160800000000 ] - [ 0.0008875200000000, 0.0010723200000000, 0.0008462700000000 ] - [ -0.0007861100000000, 0.0008529000000000, 0.0007170900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006383900000000, 0.0001013100000000, 0.0000316900000000 ] - [ -0.0014112100000000, -0.0003740900000000, 0.0042064200000000 ] - [ 0.0006983200000000, -0.0000452000000000, -0.0000230400000000 ] - [ -0.0017086100000000, -0.0004982200000000, -0.0006091600000000 ] - [ 0.0005063100000000, 0.0007378000000000, -0.0005587200000000 ] - [ 0.0001227900000000, -0.0000212200000000, -0.0000043100000000 ] - [ 0.0003977600000000, -0.0007022700000000, 0.0006226200000000 ] - [ 0.0001025500000000, 0.0000131500000000, 0.0000015000000000 ] - [ 0.0015141500000000, -0.0024151100000000, -0.0019887900000000 ] - [ -0.0005099700000000, 0.0004131100000000, 0.0000561500000000 ] - [ 0.0008413300000000, -0.0004474000000000, 0.0000852000000000 ] - [ 0.0004912100000000, 0.0002583500000000, 0.0000479500000000 ] - [ 0.0066617000000000, 0.0008699200000000, 0.0048822700000000 ] - [ 0.0005395300000000, -0.0003947400000000, 0.0000907500000000 ] - [ -0.0012182700000000, 0.0005756900000000, 0.0004807500000000 ] - [ 0.0003478300000000, 0.0009573200000000, -0.0002222600000000 ] - [ 0.0003052500000000, 0.0005438600000000, 0.0001461800000000 ] - [ 0.0001107700000000, 0.0002767400000000, 0.0000935300000000 ] - [ 0.0004091900000000, -0.0005776800000000, 0.0000210300000000 ] - [ 0.0001342800000000, -0.0001757300000000, 0.0000954600000000 ] - [ -0.1428939800000000, 0.0097174900000000, -0.1426754600000000 ] - [ -0.0009269400000000, -0.0004395900000000, 0.0011108700000000 ] - [ 0.0000127300000000, 0.0004923400000000, 0.0010297000000000 ] - [ 0.0014911000000000, -0.0000361400000000, -0.0014148900000000 ] - [ -0.0002596000000000, 0.0004363000000000, -0.0003167800000000 ] - [ 0.0010841000000000, 0.0005250700000000, -0.0006729100000000 ] - [ -0.0000779700000000, -0.0004049700000000, -0.0001211900000000 ] - [ 0.0010553400000000, -0.0005218800000000, -0.0006591700000000 ] - [ 0.0000372000000000, -0.0003160300000000, -0.0001023400000000 ] - [ 0.0002256300000000, -0.0006553400000000, -0.0000931500000000 ] - [ 0.0000544000000000, 0.0002697800000000, -0.0001016200000000 ] - [ 0.0000893000000000, 0.0002643800000000, -0.0000741200000000 ] - [ 0.0001110400000000, 0.0004296400000000, 0.0001109900000000 ] - [ -0.0002356600000000, 0.0004122900000000, 0.0002886300000000 ] - [ 0.0001671300000000, -0.0005397800000000, 0.0001415300000000 ] - [ -0.0003574900000000, -0.0008140000000000, 0.0001018500000000 ] - [ 0.0010148800000000, -0.0005155700000000, 0.0006459600000000 ] - [ -0.0003625000000000, -0.0004375000000000, 0.0003226800000000 ] - [ 0.0009845400000000, 0.0005120600000000, 0.0006235000000000 ] - [ -0.0002109900000000, 0.0004103000000000, 0.0002277100000000 ] - [ -0.0007308700000000, 0.0005116100000000, -0.0004542500000000 ] - [ -0.0000923700000000, 0.0001792600000000, -0.0006242100000000 ] - [ -0.0008634800000000, -0.0007383000000000, -0.0006961700000000 ] - [ 0.0001090000000000, -0.0004721900000000, -0.0001697500000000 ] - [ -0.0089855400000000, 0.0073104700000000, 0.0014384500000000 ] - [ 0.0009601700000000, 0.0007755200000000, -0.0000801700000000 ] - [ 0.0012451100000000, -0.0004788100000000, -0.0003292300000000 ] - [ -0.0048079200000000, 0.0094645100000000, 0.0007093300000000 ] - [ -0.0002799800000000, -0.0002194900000000, -0.0001554500000000 ] - [ -0.0006916700000000, -0.0010482500000000, -0.0000727400000000 ] - [ -0.0003745000000000, 0.0001319200000000, -0.0002264000000000 ] - [ -0.0006333600000000, 0.0009422600000000, -0.0000847500000000 ] - [ 0.0023466300000000, -0.0122897000000000, -0.0028788200000000 ] - [ -0.0010848200000000, -0.0008181600000000, -0.0001368100000000 ] - [ 0.0003848200000000, -0.0006899000000000, 0.0005018300000000 ] - [ 0.0004534400000000, 0.0008298500000000, 0.0004847000000000 ] - [ -0.0005972000000000, 0.0002759300000000, 0.0005837100000000 ] - [ -0.0002412700000000, 0.0005450300000000, -0.0012326000000000 ] - [ 0.0004264000000000, -0.0001377300000000, -0.0036313400000000 ] - [ -0.0000023300000000, -0.0000557600000000, -0.0008005800000000 ] - [ 0.0013199700000000, -0.0001228900000000, -0.0000330400000000 ] - [ 0.0005562300000000, -0.0000596000000000, 0.0012364000000000 ] - [ -0.0019739500000000, -0.0021023800000000, 0.0018849500000000 ] - [ 0.0000051200000000, 0.0001690100000000, 0.0008530000000000 ] - [ 0.0002033200000000, 0.0000602900000000, 0.0003413100000000 ] - [ 0.0016722000000000, -0.0006335000000000, -0.0026795300000000 ] - [ -0.0003347400000000, 0.0002122300000000, -0.0004495700000000 ] - [ -0.0016280200000000, 0.0000718700000000, 0.0028285500000000 ] - [ -0.0006166900000000, 0.0009656100000000, 0.0000879500000000 ] - [ -0.0001652600000000, 0.0002914000000000, 0.0001497000000000 ] - [ -0.0005514000000000, -0.0008446900000000, 0.0000961300000000 ] - [ -0.0002620400000000, -0.0002083200000000, 0.0001885400000000 ] - [ 0.0002620200000000, -0.0007671100000000, -0.0002133500000000 ] - [ 0.0007586900000000, 0.0003159600000000, -0.0000967500000000 ] - [ 0.0008906000000000, 0.0017159200000000, -0.0000952400000000 ] - [ 0.0003622400000000, 0.0005615800000000, -0.0002404900000000 ] - [ 0.0003630000000000, -0.0006651300000000, -0.0004930000000000 ] - [ 0.0002921900000000, 0.0005177900000000, -0.0005015200000000 ] - [ -0.0001094500000000, 0.0002697400000000, 0.0004187300000000 ] - [ -0.0008622900000000, -0.0012591600000000, 0.0005540000000000 ] - [ 0.0000905200000000, 0.0000445000000000, -0.0006817700000000 ] - [ -0.0009235000000000, -0.0000115700000000, -0.0013782900000000 ] - [ 0.0000921500000000, 0.0000587300000000, -0.0006560000000000 ] - [ -0.0007677600000000, -0.0000045600000000, -0.0012555600000000 ] - [ -0.0006491800000000, 0.0000217600000000, 0.0010908200000000 ] - [ -0.0001319700000000, -0.0002747600000000, 0.0005695100000000 ] - [ -0.0006148400000000, -0.0000028200000000, 0.0010944700000000 ] - [ -0.0002110700000000, 0.0001147100000000, 0.0004894000000000 ] - [ 0.0004990100000000, -0.0001648500000000, 0.0007711500000000 ] - [ 0.0003046200000000, -0.0001781700000000, -0.0004200100000000 ] - [ 0.0005594500000000, 0.0001547000000000, 0.0007106400000000 ] - [ 0.0003262000000000, 0.0002050300000000, -0.0004290500000000 ] - [ 0.1471633900000000, -0.0102678600000000, 0.1376117200000000 ] - [ 0.0003646400000000, 0.0009595000000000, -0.0005781700000000 ] - [ 0.0008320600000000, -0.0008654700000000, -0.0013423200000000 ] - [ -0.0000595300000000, -0.0005025300000000, -0.0008141000000000 ] - [ 0.0002187700000000, -0.0010244600000000, 0.0005831100000000 ] - [ 0.0004410000000000, -0.0007354400000000, 0.0008116900000000 ] - [ -0.0002838600000000, 0.0008781500000000, 0.0006757200000000 ] - [ 0.0000545200000000, 0.0010820700000000, 0.0005728600000000 ] - [ -0.0011256900000000, 0.0009363500000000, -0.0007643300000000 ] - [ 0.0003329300000000, 0.0006535200000000, -0.0012704100000000 ] - [ -0.0010824700000000, -0.0008849000000000, -0.0007638700000000 ] - [ -0.0010046400000000, -0.0007927100000000, 0.0004673300000000 ] - [ 0.0006510900000000, -0.0009805800000000, 0.0007198100000000 ] - [ -0.0012189200000000, -0.0008546200000000, 0.0007882100000000 ] - [ 0.0006180500000000, 0.0012593700000000, 0.0007940600000000 ] - [ -0.0011725300000000, 0.0007857700000000, 0.0007948600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000550300000000, -0.0000990500000000, -0.0000313800000000 ] - [ 0.0008074100000000, 0.0004031500000000, -0.0042022100000000 ] - [ -0.0001126500000000, 0.0000429600000000, 0.0000230900000000 ] - [ 0.0011056400000000, 0.0004923400000000, 0.0006043900000000 ] - [ 0.0000743400000000, -0.0007247800000000, 0.0005559700000000 ] - [ -0.0006912500000000, 0.0000212800000000, 0.0000044700000000 ] - [ 0.0001834200000000, 0.0006898900000000, -0.0006158000000000 ] - [ -0.0006709800000000, -0.0000130400000000, -0.0000015500000000 ] - [ -0.0014160200000000, 0.0023501400000000, 0.0019583400000000 ] - [ 0.0004993300000000, -0.0004053500000000, -0.0000544600000000 ] - [ -0.0008265600000000, 0.0004382900000000, -0.0000849200000000 ] - [ -0.0004793200000000, -0.0002535700000000, -0.0000472000000000 ] - [ -0.0070014900000000, -0.0016499300000000, -0.0050191200000000 ] - [ -0.0003356600000000, -0.0004570700000000, -0.0002875900000000 ] - [ 0.0010022900000000, 0.0002840700000000, -0.0006816400000000 ] - [ -0.0001452200000000, -0.0001004200000000, 0.0000221400000000 ] - [ -0.0001028700000000, 0.0003117200000000, 0.0000532600000000 ] - [ -0.0003028700000000, 0.0005688700000000, 0.0001056000000000 ] - [ -0.0002068400000000, -0.0002749200000000, 0.0001783600000000 ] - [ -0.0003263200000000, -0.0006688100000000, 0.0001035900000000 ] - [ 0.1534198200000000, -0.0119682400000000, 0.1467351700000000 ] - [ -0.0003431200000000, -0.0004988800000000, -0.0001922800000000 ] - [ 0.0012378900000000, 0.0004432600000000, -0.0001168400000000 ] - [ -0.0027422900000000, 0.0009676300000000, 0.0023082400000000 ] - [ -0.0010089500000000, 0.0005044900000000, -0.0005981000000000 ] - [ 0.0002015500000000, 0.0004175000000000, -0.0002496400000000 ] - [ -0.0011891500000000, -0.0005356500000000, -0.0007923600000000 ] - [ 0.0002301500000000, -0.0004205500000000, -0.0002632300000000 ] - [ -0.0002306800000000, -0.0005300400000000, -0.0000967900000000 ] - [ -0.0000265300000000, -0.0001977300000000, -0.0001058900000000 ] - [ -0.0002476200000000, 0.0005755000000000, -0.0000974400000000 ] - [ 0.0001076400000000, 0.0005828600000000, -0.0001247500000000 ] - [ 0.0000863700000000, 0.0004202400000000, 0.0000884600000000 ] - [ 0.0000404300000000, 0.0004340400000000, -0.0000880600000000 ] - [ 0.0000309000000000, -0.0003108300000000, 0.0000584500000000 ] - [ 0.0001552100000000, -0.0000422900000000, 0.0000976700000000 ] - [ 0.0002691300000000, -0.0004263700000000, 0.0002758700000000 ] - [ -0.0009085500000000, -0.0005027600000000, 0.0005929100000000 ] - [ 0.0002993700000000, 0.0004298800000000, 0.0002980300000000 ] - [ -0.0010588200000000, 0.0005301300000000, 0.0006868100000000 ] - [ -0.0005464800000000, 0.0004313500000000, -0.0004642200000000 ] - [ 0.0013480300000000, 0.0007465800000000, -0.0002874100000000 ] - [ -0.0004166900000000, -0.0002063600000000, -0.0002252900000000 ] - [ 0.0011567700000000, -0.0004690800000000, -0.0007434100000000 ] - [ 0.0083747100000000, -0.0059532600000000, -0.0011493300000000 ] - [ -0.0005978500000000, 0.0004092600000000, 0.0003431700000000 ] - [ -0.0015877700000000, -0.0006770900000000, 0.0005900400000000 ] - [ 0.0051349900000000, -0.0105342200000000, -0.0004530200000000 ] - [ 0.0006266900000000, -0.0009384600000000, -0.0001055600000000 ] - [ 0.0003256300000000, -0.0001262100000000, -0.0001870600000000 ] - [ 0.0007181600000000, 0.0010222200000000, -0.0000353500000000 ] - [ 0.0002674800000000, 0.0002309500000000, -0.0001745900000000 ] - [ -0.0024300100000000, 0.0121623800000000, 0.0018583500000000 ] - [ 0.0010793700000000, 0.0007987500000000, -0.0008599700000000 ] - [ -0.0003756000000000, 0.0006737100000000, 0.0004943100000000 ] - [ -0.0004468900000000, -0.0008171100000000, 0.0005111900000000 ] - [ 0.0012764500000000, -0.0001911900000000, -0.0023644500000000 ] - [ -0.0004519300000000, -0.0004539100000000, -0.0005793400000000 ] - [ 0.0002661300000000, 0.0000530300000000, 0.0017824000000000 ] - [ -0.0006875800000000, -0.0000230000000000, -0.0010021300000000 ] - [ -0.0019951000000000, 0.0000386900000000, 0.0018442300000000 ] - [ 0.0001426000000000, -0.0000217100000000, 0.0005736700000000 ] - [ 0.0012543900000000, 0.0021523500000000, -0.0000644300000000 ] - [ 0.0006865300000000, -0.0000862100000000, 0.0009529700000000 ] - [ -0.0002017500000000, -0.0004122000000000, -0.0003406300000000 ] - [ -0.0016413700000000, 0.0002749300000000, 0.0026393700000000 ] - [ 0.0003309300000000, 0.0001443300000000, 0.0004452900000000 ] - [ 0.0015892600000000, 0.0002806600000000, -0.0027756000000000 ] - [ 0.0002521700000000, 0.0002084400000000, 0.0001713900000000 ] - [ 0.0005137600000000, 0.0008695600000000, 0.0001110300000000 ] - [ 0.0001884700000000, -0.0003260100000000, 0.0001632700000000 ] - [ 0.0006087500000000, -0.0009494900000000, 0.0000723300000000 ] - [ 0.0000943600000000, -0.0004045800000000, -0.0000469500000000 ] - [ -0.0010964300000000, -0.0014715600000000, -0.0001674000000000 ] - [ -0.0005267300000000, -0.0005347100000000, -0.0001634800000000 ] - [ -0.0007033400000000, 0.0005974500000000, -0.0000212900000000 ] - [ -0.0003580900000000, 0.0006560200000000, -0.0005032500000000 ] - [ -0.0002831200000000, -0.0005024400000000, -0.0004944600000000 ] - [ 0.0001102300000000, -0.0002692800000000, 0.0005763200000000 ] - [ 0.0008473800000000, 0.0012330300000000, 0.0004400600000000 ] - [ 0.0006006400000000, 0.0000354900000000, -0.0011182000000000 ] - [ 0.0002176400000000, 0.0000925100000000, -0.0004342000000000 ] - [ 0.0005978900000000, -0.0001386100000000, -0.0011431100000000 ] - [ 0.0000623800000000, -0.0000768600000000, -0.0005568100000000 ] - [ -0.0000508600000000, -0.0001007300000000, 0.0007161300000000 ] - [ 0.0008178100000000, 0.0001888000000000, 0.0012273400000000 ] - [ -0.0000847900000000, 0.0000830600000000, 0.0007126400000000 ] - [ 0.0008954800000000, -0.0000303300000000, 0.0013059600000000 ] - [ -0.0004914700000000, -0.0001894100000000, -0.0007601800000000 ] - [ -0.0002984100000000, -0.0001776400000000, 0.0004118300000000 ] - [ -0.0005437300000000, 0.0001992100000000, -0.0006899800000000 ] - [ -0.0003185300000000, 0.0001512500000000, 0.0004195500000000 ] - [ -0.1572139400000000, 0.0132072700000000, -0.1421717500000000 ] - [ 0.0009081000000000, 0.0008393900000000, -0.0007977200000000 ] - [ -0.0020774000000000, -0.0009364600000000, -0.0000341900000000 ] - [ 0.0013268400000000, -0.0012897100000000, -0.0005645300000000 ] - [ 0.0010507300000000, -0.0007761700000000, 0.0007927800000000 ] - [ -0.0017049300000000, -0.0010458200000000, 0.0005739500000000 ] - [ 0.0015434000000000, 0.0009103100000000, 0.0006985800000000 ] - [ -0.0013210400000000, 0.0007232300000000, 0.0008054800000000 ] - [ -0.0001628600000000, 0.0008642700000000, -0.0006157600000000 ] - [ 0.0009299700000000, 0.0011362800000000, -0.0001093000000000 ] - [ -0.0002085300000000, -0.0009205400000000, -0.0006193300000000 ] - [ 0.0022590200000000, -0.0009992700000000, -0.0018321200000000 ] - [ 0.0006231100000000, -0.0008162500000000, 0.0006564800000000 ] - [ -0.0000695700000000, -0.0009372800000000, 0.0005906400000000 ] - [ 0.0006616100000000, 0.0005499600000000, 0.0005884800000000 ] - [ -0.0001172200000000, 0.0010104700000000, 0.0005869800000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004789200000000, -0.0001788500000000, -0.0000147800000000 ] - [ 0.0022667100000000, 0.0006611000000000, -0.0018677800000000 ] - [ -0.0007766700000000, 0.0002175400000000, -0.0000272200000000 ] - [ 0.0036953900000000, -0.0005706800000000, 0.0006599900000000 ] - [ 0.0044018400000000, 0.0024634000000000, -0.0011342000000000 ] - [ -0.0012783500000000, 0.0000501600000000, 0.0000082400000000 ] - [ -0.0002418200000000, 0.0022873500000000, -0.0021389200000000 ] - [ -0.0011407600000000, -0.0000249800000000, -0.0000018400000000 ] - [ -0.0031335500000000, 0.0031712500000000, 0.0009403300000000 ] - [ -0.0001440000000000, -0.0014052800000000, 0.0001672200000000 ] - [ -0.0023657900000000, 0.0012404100000000, -0.0002830900000000 ] - [ -0.0007309400000000, -0.0004486100000000, -0.0000566700000000 ] - [ -0.0012404600000000, -0.0042515200000000, -0.0005500500000000 ] - [ -0.0005983200000000, -0.0010528300000000, -0.0004509700000000 ] - [ -0.0018225800000000, -0.0008009700000000, 0.0010913400000000 ] - [ -0.0005063600000000, -0.0014585900000000, 0.0001943200000000 ] - [ -0.0006177000000000, -0.0005211300000000, 0.0000718300000000 ] - [ -0.0005618000000000, 0.0006697500000000, 0.0001129200000000 ] - [ -0.0004525600000000, -0.0002708300000000, 0.0000722100000000 ] - [ -0.0006544300000000, -0.0010931000000000, 0.0001089800000000 ] - [ -0.0082626600000000, 0.0066282800000000, -0.0083227300000000 ] - [ 0.0003697500000000, -0.0006776800000000, -0.0003192000000000 ] - [ 0.0029019500000000, -0.0005143400000000, 0.0018685800000000 ] - [ -0.0088796000000000, 0.0018044500000000, 0.0054169400000000 ] - [ -0.0015948200000000, 0.0005667000000000, -0.0009113500000000 ] - [ -0.0004167000000000, 0.0003392000000000, 0.0000500000000000 ] - [ -0.0017944200000000, -0.0005977200000000, -0.0010051800000000 ] - [ -0.0003010200000000, -0.0003583800000000, -0.0000086300000000 ] - [ -0.0003816100000000, -0.0005879900000000, -0.0000916400000000 ] - [ -0.0001885500000000, 0.0000245900000000, -0.0001223000000000 ] - [ -0.0004673900000000, 0.0008526000000000, -0.0000945000000000 ] - [ -0.0000088200000000, 0.0005337000000000, -0.0001255100000000 ] - [ 0.0001530800000000, 0.0005997800000000, 0.0000882000000000 ] - [ -0.0000309700000000, 0.0007282300000000, 0.0002217300000000 ] - [ -0.0000771800000000, 0.0000203900000000, -0.0000514900000000 ] - [ 0.0003450800000000, 0.0002842000000000, 0.0001072100000000 ] - [ -0.0002380400000000, -0.0003672600000000, 0.0000247500000000 ] - [ -0.0013201100000000, -0.0005677200000000, 0.0007975600000000 ] - [ -0.0001385800000000, 0.0003796300000000, 0.0000882100000000 ] - [ -0.0014911800000000, 0.0005866200000000, 0.0008945400000000 ] - [ -0.0002599700000000, 0.0004618800000000, -0.0003747700000000 ] - [ 0.0023442000000000, 0.0014260300000000, -0.0013866100000000 ] - [ 0.0000316800000000, 0.0004408500000000, 0.0002499000000000 ] - [ 0.0018360700000000, -0.0005340600000000, -0.0009914700000000 ] - [ -0.3294249000000000, 0.4145429800000000, -0.0061681000000000 ] - [ -0.0002265300000000, 0.0011117700000000, 0.0002848500000000 ] - [ -0.0033085200000000, 0.0005277500000000, -0.0000856700000000 ] - [ 0.0030747800000000, -0.0521973700000000, -0.0011020700000000 ] - [ 0.0012445800000000, -0.0014060800000000, -0.0000198000000000 ] - [ 0.0010190300000000, 0.0005026100000000, -0.0002524900000000 ] - [ 0.0014467300000000, 0.0016332100000000, 0.0000053800000000 ] - [ 0.0008532900000000, -0.0002347400000000, -0.0002353300000000 ] - [ 0.3130321900000000, -0.3678215700000000, 0.0004547400000000 ] - [ -0.0000371500000000, -0.0005032300000000, -0.0005332900000000 ] - [ -0.0008730900000000, 0.0015657400000000, 0.0005011500000000 ] - [ -0.0010664600000000, -0.0019505400000000, 0.0005029500000000 ] - [ 0.0013444800000000, -0.0000211400000000, -0.0018801900000000 ] - [ -0.0001377400000000, -0.0008264300000000, -0.0003774300000000 ] - [ 0.0022875400000000, 0.0001584500000000, -0.0020283900000000 ] - [ -0.0007306600000000, -0.0001807600000000, -0.0008032700000000 ] - [ 0.0014265400000000, -0.0002028700000000, -0.0003819400000000 ] - [ 0.0002819000000000, 0.0000561100000000, 0.0005576900000000 ] - [ 0.0009295100000000, 0.0018846400000000, -0.0000502300000000 ] - [ 0.0008992100000000, -0.0002130400000000, 0.0010863700000000 ] - [ -0.0005226800000000, -0.0003841800000000, -0.0006640600000000 ] - [ -0.0015899700000000, 0.0000491100000000, 0.0020034300000000 ] - [ 0.0002375300000000, 0.0001320500000000, 0.0003079200000000 ] - [ -0.0009540500000000, 0.0001011800000000, 0.0017207100000000 ] - [ 0.0008129000000000, -0.0002554800000000, 0.0002231600000000 ] - [ 0.0009733000000000, 0.0012386000000000, 0.0000688000000000 ] - [ 0.0006749500000000, 0.0000222200000000, 0.0002023000000000 ] - [ 0.0011450200000000, -0.0014410900000000, 0.0000405800000000 ] - [ 0.0001130800000000, -0.0013232300000000, -0.0000889300000000 ] - [ -0.0028906000000000, -0.0035248000000000, -0.0000400600000000 ] - [ -0.0019338300000000, -0.0027592800000000, -0.0003045700000000 ] - [ -0.0009881900000000, -0.0004815200000000, 0.0001933900000000 ] - [ -0.0008257300000000, 0.0014978200000000, -0.0004953200000000 ] - [ -0.0006501600000000, -0.0011653000000000, -0.0004935700000000 ] - [ -0.0009275100000000, 0.0008699200000000, 0.0006773100000000 ] - [ 0.0028890000000000, 0.0042945000000000, 0.0004307600000000 ] - [ 0.0008553400000000, -0.0001112400000000, -0.0013456000000000 ] - [ 0.0010857900000000, 0.0001641000000000, 0.0001709600000000 ] - [ 0.0010221900000000, -0.0004331100000000, -0.0015177800000000 ] - [ 0.0005221400000000, -0.0001181800000000, -0.0001193300000000 ] - [ 0.0004248300000000, -0.0002003600000000, 0.0003992300000000 ] - [ 0.0013901800000000, 0.0007402700000000, 0.0016527600000000 ] - [ 0.0001700700000000, 0.0001217600000000, 0.0005356800000000 ] - [ 0.0016576300000000, 0.0000959700000000, 0.0018696300000000 ] - [ -0.0011504300000000, -0.0001415300000000, -0.0017484500000000 ] - [ -0.0005991200000000, -0.0002131700000000, 0.0008300400000000 ] - [ -0.0012200300000000, 0.0002784900000000, -0.0015980900000000 ] - [ -0.0008435700000000, 0.0000771500000000, 0.0011056800000000 ] - [ 0.0210568800000000, -0.0034326000000000, 0.0172655300000000 ] - [ 0.0014192300000000, 0.0008493100000000, -0.0008540600000000 ] - [ -0.0008307300000000, 0.0019730000000000, -0.0026032900000000 ] - [ 0.0017791500000000, -0.0014107400000000, -0.0007789500000000 ] - [ 0.0018376100000000, -0.0002564300000000, 0.0009808200000000 ] - [ -0.0017674500000000, -0.0024425300000000, 0.0009981800000000 ] - [ 0.0022589500000000, 0.0008636200000000, 0.0009168800000000 ] - [ -0.0020670200000000, 0.0007428200000000, 0.0007271600000000 ] - [ 0.0005106000000000, 0.0007435900000000, -0.0005353300000000 ] - [ 0.0003423300000000, 0.0014284400000000, -0.0001043600000000 ] - [ 0.0003113300000000, -0.0010272000000000, -0.0005066900000000 ] - [ 0.0060869300000000, -0.0008595000000000, -0.0037540900000000 ] - [ 0.0004063600000000, -0.0009006600000000, 0.0005532400000000 ] - [ 0.0007514200000000, -0.0009217100000000, 0.0004648800000000 ] - [ 0.0007173100000000, -0.0003082700000000, 0.0003961200000000 ] - [ 0.0005252300000000, 0.0012471500000000, 0.0004383600000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010626800000000, 0.0001790000000000, 0.0000147700000000 ] - [ -0.0028262300000000, -0.0006265300000000, 0.0019035300000000 ] - [ 0.0013588200000000, -0.0002173600000000, 0.0000271400000000 ] - [ -0.0042777000000000, 0.0005741300000000, -0.0006547800000000 ] - [ -0.0037394300000000, -0.0023604200000000, 0.0010879100000000 ] - [ 0.0006976800000000, -0.0000506900000000, -0.0000080700000000 ] - [ 0.0008135100000000, -0.0022971700000000, 0.0021382100000000 ] - [ 0.0005589700000000, 0.0000254700000000, 0.0000019700000000 ] - [ 0.0031243100000000, -0.0031639000000000, -0.0009445400000000 ] - [ 0.0001516600000000, 0.0014059200000000, -0.0001687000000000 ] - [ 0.0023719900000000, -0.0012525700000000, 0.0002863600000000 ] - [ 0.0007292900000000, 0.0004546000000000, 0.0000552600000000 ] - [ 0.0010431600000000, 0.0033845900000000, 0.0003572800000000 ] - [ 0.0008012100000000, 0.0002076200000000, 0.0002572200000000 ] - [ 0.0016401500000000, 0.0016401500000000, -0.0012939900000000 ] - [ 0.0007072200000000, 0.0023159200000000, -0.0003950200000000 ] - [ 0.0008132100000000, 0.0013658700000000, 0.0001269900000000 ] - [ 0.0003664300000000, 0.0001778900000000, 0.0000859800000000 ] - [ 0.0006499500000000, -0.0005810400000000, 0.0001269300000000 ] - [ 0.0004599300000000, 0.0002503500000000, 0.0000894900000000 ] - [ 0.0094774100000000, -0.0076325700000000, 0.0090332900000000 ] - [ -0.0016506900000000, -0.0002589400000000, 0.0012404600000000 ] - [ -0.0016275700000000, 0.0014568000000000, -0.0009634400000000 ] - [ 0.0076125200000000, -0.0008801600000000, -0.0045272800000000 ] - [ 0.0003194400000000, 0.0003750400000000, -0.0000058500000000 ] - [ 0.0016948600000000, 0.0006023900000000, -0.0009687100000000 ] - [ 0.0005153900000000, -0.0003449500000000, 0.0000854000000000 ] - [ 0.0015773900000000, -0.0005830200000000, -0.0009088900000000 ] - [ 0.0001848600000000, -0.0002590400000000, -0.0001070400000000 ] - [ 0.0003848800000000, -0.0008705700000000, -0.0000764200000000 ] - [ 0.0002722900000000, -0.0000118800000000, -0.0001037000000000 ] - [ 0.0002063500000000, 0.0003158600000000, -0.0000734400000000 ] - [ 0.0000415500000000, 0.0002449900000000, 0.0001108400000000 ] - [ -0.0001661700000000, 0.0001196500000000, -0.0000208300000000 ] - [ 0.0002721100000000, -0.0008650900000000, 0.0002504300000000 ] - [ -0.0005390800000000, -0.0011265600000000, 0.0000915300000000 ] - [ 0.0015143500000000, -0.0005740400000000, 0.0008931800000000 ] - [ 0.0000454900000000, -0.0003734200000000, 0.0001192400000000 ] - [ 0.0014117300000000, 0.0005613700000000, 0.0008270600000000 ] - [ 0.0002138300000000, 0.0003553800000000, 0.0000243500000000 ] - [ -0.0010213700000000, 0.0004803200000000, -0.0005461600000000 ] - [ -0.0010612700000000, -0.0004826600000000, 0.0004664400000000 ] - [ -0.0013127200000000, -0.0013823100000000, -0.0011675300000000 ] - [ -0.0005578200000000, -0.0004067400000000, 0.0000726500000000 ] - [ 0.3241542600000000, -0.3950751400000000, 0.0071601200000000 ] - [ 0.0006067700000000, 0.0000735500000000, -0.0000264800000000 ] - [ 0.0029520000000000, -0.0016849900000000, 0.0003482300000000 ] - [ -0.0031702600000000, 0.0500931200000000, 0.0013984300000000 ] - [ -0.0008806800000000, 0.0002344100000000, -0.0002403300000000 ] - [ -0.0013836300000000, -0.0016723700000000, -0.0000075700000000 ] - [ -0.0010844500000000, -0.0004668000000000, -0.0002654800000000 ] - [ -0.0012198500000000, 0.0014065700000000, -0.0000235300000000 ] - [ -0.3073019700000000, 0.3503158000000000, -0.0016767600000000 ] - [ 0.0000102500000000, 0.0004651500000000, -0.0004620900000000 ] - [ 0.0008765700000000, -0.0015724600000000, 0.0004943000000000 ] - [ 0.0010600200000000, 0.0019404900000000, 0.0004924400000000 ] - [ -0.0006522200000000, 0.0001032400000000, 0.0000841500000000 ] - [ -0.0005600000000000, 0.0009038700000000, -0.0014224500000000 ] - [ -0.0015878100000000, -0.0002417100000000, 0.0002260000000000 ] - [ 0.0000321500000000, 0.0000981200000000, -0.0009970800000000 ] - [ -0.0021303600000000, 0.0001291800000000, 0.0021763700000000 ] - [ 0.0004113400000000, -0.0001364000000000, 0.0012395700000000 ] - [ -0.0016276500000000, -0.0017976400000000, 0.0018512200000000 ] - [ -0.0002019400000000, 0.0002931100000000, 0.0007139700000000 ] - [ 0.0005230300000000, 0.0000279300000000, 0.0006648400000000 ] - [ 0.0015902800000000, -0.0004036600000000, -0.0020027900000000 ] - [ -0.0002338600000000, 0.0002238500000000, -0.0003023900000000 ] - [ 0.0009521900000000, 0.0002564900000000, -0.0017168500000000 ] - [ -0.0011784700000000, 0.0014296300000000, 0.0000369400000000 ] - [ -0.0006136600000000, -0.0000704300000000, 0.0001912300000000 ] - [ -0.0010383500000000, -0.0011923800000000, 0.0000579500000000 ] - [ -0.0007816000000000, 0.0002703100000000, 0.0002193300000000 ] - [ 0.0002524400000000, 0.0001539700000000, -0.0001685700000000 ] - [ 0.0025194000000000, 0.0023511400000000, -0.0002207200000000 ] - [ 0.0023017700000000, 0.0039306800000000, 0.0000440800000000 ] - [ 0.0006210200000000, 0.0016527900000000, -0.0004521300000000 ] - [ 0.0008219900000000, -0.0014913400000000, -0.0004998900000000 ] - [ 0.0006588100000000, 0.0011795400000000, -0.0005012300000000 ] - [ 0.0009300700000000, -0.0008726200000000, 0.0003200300000000 ] - [ -0.0028881400000000, -0.0042922200000000, 0.0005643600000000 ] - [ -0.0001519100000000, 0.0001924500000000, -0.0004567700000000 ] - [ -0.0017861000000000, -0.0000829100000000, -0.0019728800000000 ] - [ -0.0003229400000000, 0.0003551200000000, -0.0002832400000000 ] - [ -0.0012195400000000, 0.0000357900000000, -0.0016814300000000 ] - [ -0.0011185800000000, 0.0001215200000000, 0.0013968100000000 ] - [ -0.0006953400000000, -0.0008293500000000, 0.0001449000000000 ] - [ -0.0008622500000000, -0.0000411200000000, 0.0012595700000000 ] - [ -0.0009651900000000, -0.0000132200000000, -0.0000741100000000 ] - [ 0.0011484500000000, -0.0002134600000000, 0.0017475500000000 ] - [ 0.0005957200000000, -0.0001427900000000, -0.0008244000000000 ] - [ 0.0012284300000000, 0.0000758600000000, 0.0016079800000000 ] - [ 0.0008430200000000, 0.0002802200000000, -0.0011044600000000 ] - [ -0.0226977000000000, 0.0053611400000000, -0.0189661000000000 ] - [ -0.0001339200000000, 0.0009501800000000, -0.0005207500000000 ] - [ -0.0004846400000000, -0.0037876700000000, 0.0012476900000000 ] - [ -0.0004875500000000, -0.0003894800000000, -0.0005993600000000 ] - [ -0.0005521300000000, -0.0015392500000000, 0.0003948900000000 ] - [ 0.0004739800000000, 0.0006319800000000, 0.0003777500000000 ] - [ -0.0009686700000000, 0.0009290600000000, 0.0004600600000000 ] - [ 0.0007715500000000, 0.0010564600000000, 0.0006503700000000 ] - [ -0.0017988800000000, 0.0010611800000000, -0.0008410100000000 ] - [ 0.0009446200000000, 0.0003515400000000, -0.0012777900000000 ] - [ -0.0016052800000000, -0.0007794900000000, -0.0008742900000000 ] - [ -0.0048188600000000, -0.0009334200000000, 0.0023972700000000 ] - [ 0.0008891500000000, -0.0008943400000000, 0.0008207100000000 ] - [ -0.0020398900000000, -0.0008767100000000, 0.0009112800000000 ] - [ 0.0005780900000000, 0.0021165300000000, 0.0009825000000000 ] - [ -0.0018176900000000, 0.0005496900000000, 0.0009404900000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009302400000000, 0.0000479900000000, 0.0000033700000000 ] - [ -0.0010672700000000, 0.0007569300000000, 0.0026596000000000 ] - [ 0.0011531700000000, -0.0000658200000000, 0.0000072000000000 ] - [ -0.0044740800000000, -0.0011943800000000, -0.0012276000000000 ] - [ -0.0011877900000000, 0.0005899600000000, 0.0000842600000000 ] - [ 0.0006620700000000, -0.0001679700000000, -0.0000252000000000 ] - [ 0.0003433700000000, -0.0037669400000000, 0.0029470700000000 ] - [ 0.0002650700000000, 0.0001222300000000, -0.0000061800000000 ] - [ 0.0025004200000000, -0.0013765000000000, -0.0003174700000000 ] - [ 0.0001987900000000, 0.0005297800000000, -0.0000522800000000 ] - [ 0.0031991600000000, -0.0024518400000000, 0.0005667800000000 ] - [ -0.0004238700000000, 0.0008257600000000, 0.0000528800000000 ] - [ 0.0000922300000000, 0.0017478800000000, -0.0002656400000000 ] - [ 0.0012195800000000, 0.0015135300000000, 0.0008772000000000 ] - [ 0.0004184000000000, 0.0012810700000000, -0.0004621700000000 ] - [ 0.0011659200000000, 0.0039389800000000, -0.0006394400000000 ] - [ 0.0006050900000000, 0.0011117300000000, 0.0001064500000000 ] - [ 0.0002894800000000, 0.0005035700000000, 0.0000714800000000 ] - [ 0.0004715100000000, -0.0005134000000000, 0.0001156300000000 ] - [ 0.0005256400000000, 0.0005475600000000, 0.0000834600000000 ] - [ 0.0111791400000000, 0.0013739700000000, 0.0071022400000000 ] - [ -0.0027347800000000, 0.0006286000000000, 0.0006360200000000 ] - [ -0.0000099600000000, 0.0012760900000000, 0.0003649400000000 ] - [ 0.0116665600000000, -0.0027486000000000, -0.0094702900000000 ] - [ 0.0001078500000000, 0.0003857700000000, -0.0001036300000000 ] - [ 0.0016218500000000, 0.0005822800000000, -0.0009190400000000 ] - [ 0.0002741800000000, -0.0003597600000000, -0.0000174500000000 ] - [ 0.0013761200000000, -0.0005457600000000, -0.0008126200000000 ] - [ -0.0000373600000000, -0.0006563200000000, -0.0001156100000000 ] - [ 0.0004141500000000, -0.0008901900000000, -0.0000866000000000 ] - [ 0.0001936300000000, -0.0001084800000000, -0.0001202300000000 ] - [ 0.0002683000000000, 0.0003917300000000, -0.0000946300000000 ] - [ -0.0003286500000000, -0.0004474700000000, 0.0000794600000000 ] - [ 0.0000858000000000, -0.0002267100000000, -0.0000596200000000 ] - [ 0.0002271700000000, -0.0011862000000000, 0.0003126200000000 ] - [ -0.0002853900000000, -0.0009135600000000, 0.0000994500000000 ] - [ 0.0013814400000000, -0.0005700000000000, 0.0008362900000000 ] - [ -0.0000480700000000, -0.0004007000000000, 0.0001733600000000 ] - [ 0.0011603200000000, 0.0005444200000000, 0.0007163900000000 ] - [ 0.0001010400000000, 0.0003810800000000, 0.0000908100000000 ] - [ -0.0012637400000000, 0.0001981100000000, -0.0006408600000000 ] - [ -0.0001495300000000, -0.0007460600000000, 0.0004242200000000 ] - [ -0.0019735300000000, -0.0019003500000000, -0.0015782600000000 ] - [ 0.0003544300000000, -0.0006719200000000, -0.0004429200000000 ] - [ 0.3888598800000000, -0.6234781100000000, -0.0050298400000000 ] - [ -0.0003493600000000, -0.0050983600000000, -0.0002860700000000 ] - [ -0.0012897400000000, -0.0058566100000000, 0.0003792200000000 ] - [ -0.0503280600000000, 0.0467312800000000, 0.0022263700000000 ] - [ -0.0006332600000000, 0.0000214400000000, -0.0002142700000000 ] - [ -0.0012632100000000, -0.0015105400000000, -0.0000174600000000 ] - [ -0.0008640400000000, -0.0003833000000000, -0.0002380600000000 ] - [ -0.0009962700000000, 0.0011946200000000, -0.0000436200000000 ] - [ -0.3427601400000000, 0.5766320600000000, 0.0029362800000000 ] - [ 0.0058954700000000, 0.0088854200000000, -0.0005490600000000 ] - [ 0.0006669700000000, -0.0011888300000000, 0.0004996100000000 ] - [ 0.0009271100000000, 0.0017026800000000, 0.0004998200000000 ] - [ -0.0002974100000000, 0.0001113800000000, -0.0003320000000000 ] - [ -0.0010450500000000, 0.0006461200000000, -0.0014594400000000 ] - [ -0.0010071900000000, -0.0001461600000000, 0.0000623100000000 ] - [ -0.0003059500000000, 0.0003582500000000, -0.0011363500000000 ] - [ -0.0016082200000000, -0.0002981500000000, 0.0016931700000000 ] - [ 0.0001869400000000, -0.0001083700000000, 0.0009485300000000 ] - [ -0.0010534300000000, -0.0011095900000000, 0.0015389700000000 ] - [ -0.0003910700000000, 0.0002028500000000, 0.0003827500000000 ] - [ 0.0008374100000000, -0.0000286600000000, 0.0010869800000000 ] - [ 0.0008601600000000, -0.0003566700000000, -0.0011803400000000 ] - [ 0.0000606800000000, 0.0002629500000000, 0.0001130900000000 ] - [ 0.0010339400000000, 0.0000819500000000, -0.0015238000000000 ] - [ -0.0010171700000000, 0.0013362600000000, 0.0000521500000000 ] - [ -0.0004677300000000, 0.0001497000000000, 0.0001840700000000 ] - [ -0.0007816300000000, -0.0010439300000000, 0.0000844200000000 ] - [ -0.0006700900000000, 0.0001754800000000, 0.0002093000000000 ] - [ -0.0005579300000000, 0.0030863600000000, 0.0004125800000000 ] - [ 0.0027429000000000, 0.0045639400000000, -0.0004548900000000 ] - [ 0.0035058400000000, 0.0054544900000000, 0.0001727600000000 ] - [ -0.0012462000000000, 0.0041583100000000, -0.0005015700000000 ] - [ 0.0007195100000000, -0.0013109100000000, -0.0004965700000000 ] - [ 0.0004804200000000, 0.0008537300000000, -0.0004950900000000 ] - [ 0.0035793100000000, -0.0042690700000000, 0.0005880800000000 ] - [ -0.0046784700000000, -0.0066016400000000, 0.0005120900000000 ] - [ 0.0008903000000000, 0.0005802000000000, -0.0008759300000000 ] - [ -0.0022256700000000, -0.0001217700000000, -0.0022920100000000 ] - [ -0.0000991700000000, 0.0008774500000000, -0.0003685700000000 ] - [ -0.0008638300000000, -0.0000183100000000, -0.0013964800000000 ] - [ -0.0009996000000000, 0.0002005200000000, 0.0012360600000000 ] - [ -0.0002760000000000, -0.0017769900000000, 0.0002795100000000 ] - [ -0.0001528200000000, -0.0000166100000000, 0.0004537700000000 ] - [ -0.0013132100000000, -0.0002826300000000, -0.0003096300000000 ] - [ 0.0011239500000000, -0.0002180500000000, 0.0019732500000000 ] - [ -0.0004320900000000, -0.0000585600000000, 0.0005422600000000 ] - [ 0.0008738900000000, -0.0000638600000000, 0.0011447300000000 ] - [ 0.0006725300000000, 0.0003906800000000, -0.0008409700000000 ] - [ -0.0118034400000000, -0.0012023600000000, -0.0079642500000000 ] - [ -0.0000643800000000, 0.0010703600000000, -0.0005372000000000 ] - [ -0.0003257900000000, -0.0021283800000000, -0.0005162600000000 ] - [ -0.0003550600000000, -0.0006070000000000, -0.0005823500000000 ] - [ -0.0002757100000000, -0.0013090600000000, 0.0004747800000000 ] - [ -0.0007097100000000, 0.0006926600000000, 0.0002648700000000 ] - [ -0.0006006400000000, 0.0008267400000000, 0.0005060500000000 ] - [ -0.0001536300000000, 0.0012881400000000, 0.0009142400000000 ] - [ -0.0016523700000000, 0.0014254800000000, -0.0007582500000000 ] - [ 0.0022395600000000, -0.0016237100000000, -0.0011403900000000 ] - [ -0.0012050000000000, -0.0006979600000000, -0.0008383900000000 ] - [ -0.0087479200000000, -0.0003626100000000, 0.0057939700000000 ] - [ 0.0017630600000000, -0.0002263400000000, 0.0003527200000000 ] - [ -0.0020264200000000, -0.0010331900000000, 0.0008610300000000 ] - [ 0.0010315600000000, 0.0029756000000000, 0.0011081800000000 ] - [ -0.0015254100000000, 0.0002291100000000, 0.0009377000000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003616900000000, -0.0000484900000000, -0.0000036000000000 ] - [ 0.0004210800000000, -0.0006648100000000, -0.0024878500000000 ] - [ -0.0005858600000000, 0.0000655000000000, -0.0000071400000000 ] - [ 0.0039310900000000, 0.0011880400000000, 0.0012329400000000 ] - [ 0.0019307500000000, -0.0005221400000000, -0.0001420500000000 ] - [ -0.0012501800000000, 0.0001699200000000, 0.0000257600000000 ] - [ 0.0002432800000000, 0.0038008900000000, -0.0029724000000000 ] - [ -0.0008498400000000, -0.0001240200000000, 0.0000062900000000 ] - [ -0.0025277100000000, 0.0013851900000000, 0.0003172200000000 ] - [ -0.0002078900000000, -0.0005375100000000, 0.0000538700000000 ] - [ -0.0032304500000000, 0.0024777200000000, -0.0005734800000000 ] - [ 0.0004253500000000, -0.0008356300000000, -0.0000528200000000 ] - [ -0.0003025200000000, -0.0026173900000000, 0.0000634000000000 ] - [ -0.0010430300000000, -0.0023812500000000, -0.0010900600000000 ] - [ -0.0006273100000000, -0.0004343900000000, 0.0002688500000000 ] - [ -0.0009803500000000, -0.0031169400000000, 0.0004482500000000 ] - [ -0.0004144000000000, -0.0002711700000000, 0.0000922900000000 ] - [ -0.0004904900000000, 0.0003438300000000, 0.0001276600000000 ] - [ -0.0002799200000000, -0.0003309400000000, 0.0000831200000000 ] - [ -0.0007285100000000, -0.0014036900000000, 0.0001154400000000 ] - [ -0.0099459100000000, -0.0022771200000000, -0.0061661400000000 ] - [ 0.0014914600000000, -0.0015802000000000, 0.0002641800000000 ] - [ 0.0012878000000000, -0.0003449400000000, 0.0005603000000000 ] - [ -0.0130956600000000, 0.0037357200000000, 0.0105274200000000 ] - [ -0.0013925000000000, 0.0005571300000000, -0.0008178000000000 ] - [ -0.0003583100000000, 0.0003579700000000, 0.0000078000000000 ] - [ -0.0015604400000000, -0.0005839100000000, -0.0009050700000000 ] - [ -0.0001113000000000, -0.0003952300000000, -0.0000989400000000 ] - [ -0.0001600000000000, -0.0001895100000000, -0.0000829000000000 ] - [ -0.0002217400000000, 0.0000475700000000, -0.0001123100000000 ] - [ -0.0003920800000000, 0.0009570200000000, -0.0000779900000000 ] - [ -0.0000753000000000, 0.0004522400000000, -0.0001040900000000 ] - [ 0.0005296400000000, 0.0013025100000000, 0.0001196800000000 ] - [ -0.0002841700000000, 0.0010834300000000, 0.0002637000000000 ] - [ -0.0000308200000000, 0.0003439200000000, -0.0001158200000000 ] - [ 0.0000907700000000, 0.0000705800000000, 0.0000993000000000 ] - [ -0.0001156900000000, -0.0003707300000000, 0.0000755700000000 ] - [ -0.0012347900000000, -0.0005421100000000, 0.0007471300000000 ] - [ 0.0001060100000000, 0.0003958600000000, 0.0001954900000000 ] - [ -0.0013850500000000, 0.0005614700000000, 0.0008304500000000 ] - [ 0.0000001500000000, 0.0007432300000000, -0.0002717900000000 ] - [ 0.0014320400000000, 0.0017076300000000, -0.0013575100000000 ] - [ 0.0007160500000000, 0.0009723700000000, 0.0006737800000000 ] - [ 0.0009252000000000, -0.0002693900000000, -0.0004745800000000 ] - [ -0.4212954600000000, 0.6616928900000000, 0.0054058200000000 ] - [ 0.0006827900000000, 0.0062934500000000, 0.0005518600000000 ] - [ 0.0009273200000000, 0.0047112500000000, -0.0001146800000000 ] - [ 0.0519695500000000, -0.0483143500000000, -0.0020402500000000 ] - [ 0.0010035600000000, -0.0011999000000000, -0.0000454000000000 ] - [ 0.0009174500000000, 0.0003527700000000, -0.0002450900000000 ] - [ 0.0012332500000000, 0.0015582800000000, -0.0000216900000000 ] - [ 0.0006477100000000, -0.0000359800000000, -0.0002172200000000 ] - [ 0.3735384100000000, -0.6134175700000000, -0.0041316200000000 ] - [ -0.0059139600000000, -0.0089193500000000, -0.0004494400000000 ] - [ -0.0006746900000000, 0.0012020700000000, 0.0004963100000000 ] - [ -0.0009420500000000, -0.0017296100000000, 0.0004960600000000 ] - [ 0.0010006000000000, -0.0000332800000000, -0.0014747000000000 ] - [ 0.0003577400000000, -0.0005708100000000, -0.0003341400000000 ] - [ 0.0017150700000000, 0.0000662000000000, -0.0018713800000000 ] - [ -0.0003826600000000, -0.0004429000000000, -0.0006583100000000 ] - [ 0.0009269800000000, 0.0002170300000000, 0.0000975300000000 ] - [ 0.0005137100000000, 0.0000304800000000, 0.0008561900000000 ] - [ 0.0003701200000000, 0.0011986100000000, 0.0002535700000000 ] - [ 0.0010950200000000, -0.0001248100000000, 0.0014234000000000 ] - [ -0.0008488100000000, -0.0003290300000000, -0.0011009400000000 ] - [ -0.0008754700000000, 0.0000003500000000, 0.0011994300000000 ] - [ -0.0000664200000000, 0.0000928300000000, -0.0001214400000000 ] - [ -0.0010495500000000, 0.0002753900000000, 0.0015433500000000 ] - [ 0.0006687100000000, -0.0001760500000000, 0.0002095200000000 ] - [ 0.0008349000000000, 0.0010255800000000, 0.0000760200000000 ] - [ 0.0004326100000000, -0.0001148400000000, 0.0001769300000000 ] - [ 0.0010392200000000, -0.0013521100000000, 0.0000502800000000 ] - [ 0.0009146500000000, -0.0042834500000000, -0.0006792700000000 ] - [ -0.0031361700000000, -0.0057851500000000, 0.0001998600000000 ] - [ -0.0031791000000000, -0.0043281600000000, -0.0004367700000000 ] - [ 0.0008894300000000, -0.0030082300000000, 0.0002421900000000 ] - [ -0.0007321900000000, 0.0013336200000000, -0.0004993600000000 ] - [ -0.0004822100000000, -0.0008583400000000, -0.0005005500000000 ] - [ -0.0035989300000000, 0.0042906900000000, 0.0004069800000000 ] - [ 0.0047235300000000, 0.0066641000000000, 0.0004870900000000 ] - [ -0.0001957600000000, -0.0005032900000000, -0.0009283800000000 ] - [ 0.0015530700000000, 0.0002035700000000, 0.0005104600000000 ] - [ 0.0007972900000000, -0.0009657400000000, -0.0014369500000000 ] - [ 0.0001779600000000, -0.0000629900000000, -0.0003958000000000 ] - [ 0.0003103200000000, -0.0002823100000000, 0.0005636100000000 ] - [ 0.0009796300000000, 0.0017108500000000, 0.0015265200000000 ] - [ -0.0005397100000000, 0.0000973500000000, 0.0013473600000000 ] - [ 0.0020257100000000, 0.0003623500000000, 0.0021207000000000 ] - [ -0.0011404000000000, -0.0001384300000000, -0.0020003400000000 ] - [ 0.0004326800000000, -0.0002987800000000, -0.0005428000000000 ] - [ -0.0008830500000000, 0.0004212900000000, -0.0011563200000000 ] - [ -0.0006779500000000, -0.0000363900000000, 0.0008482100000000 ] - [ 0.0105604600000000, 0.0029891300000000, 0.0065929800000000 ] - [ 0.0013538000000000, 0.0007261500000000, -0.0008397100000000 ] - [ -0.0009483200000000, 0.0003417700000000, -0.0008699700000000 ] - [ 0.0016517600000000, -0.0011935100000000, -0.0007977300000000 ] - [ 0.0015690500000000, -0.0004852400000000, 0.0009036100000000 ] - [ -0.0005643000000000, -0.0025184200000000, 0.0011151000000000 ] - [ 0.0018965500000000, 0.0009632700000000, 0.0008717400000000 ] - [ -0.0011347400000000, 0.0005120700000000, 0.0004632500000000 ] - [ 0.0003819000000000, 0.0003706100000000, -0.0006179600000000 ] - [ -0.0009669000000000, 0.0034482300000000, -0.0002128700000000 ] - [ -0.0000737900000000, -0.0011085900000000, -0.0005394800000000 ] - [ 0.0101618600000000, -0.0014631700000000, -0.0072732900000000 ] - [ -0.0004959900000000, -0.0015698000000000, 0.0010200000000000 ] - [ 0.0007629800000000, -0.0007623800000000, 0.0005115600000000 ] - [ 0.0002416200000000, -0.0011940500000000, 0.0002640400000000 ] - [ 0.0002529200000000, 0.0015765400000000, 0.0004368300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002080800000000, -0.0000399600000000, -0.0000117800000000 ] - [ -0.0011724700000000, 0.0026617700000000, 0.0024977100000000 ] - [ 0.0002114800000000, 0.0000219300000000, 0.0000075100000000 ] - [ 0.0000111300000000, -0.0001997600000000, 0.0000232800000000 ] - [ -0.0005470100000000, -0.0008593500000000, 0.0009982400000000 ] - [ -0.0003742300000000, 0.0000031200000000, -0.0000015400000000 ] - [ 0.0003325200000000, -0.0000781900000000, 0.0002119900000000 ] - [ -0.0003700600000000, -0.0000072500000000, 0.0000013700000000 ] - [ -0.0011955300000000, 0.0011738300000000, 0.0006570900000000 ] - [ 0.0003371100000000, -0.0000950400000000, -0.0000597900000000 ] - [ -0.0003507900000000, 0.0002467900000000, -0.0001122700000000 ] - [ -0.0001257900000000, -0.0001106500000000, -0.0000228100000000 ] - [ -0.0005069700000000, -0.0026066400000000, -0.0001847600000000 ] - [ 0.0001875500000000, -0.0003065500000000, -0.0000978200000000 ] - [ 0.0009538400000000, 0.0003914800000000, -0.0000825300000000 ] - [ -0.0000134500000000, -0.0000028500000000, -0.0000754600000000 ] - [ 0.0000495500000000, 0.0004175200000000, 0.0000849700000000 ] - [ -0.0001529900000000, 0.0004645300000000, 0.0000982600000000 ] - [ 0.0000012200000000, -0.0003615700000000, 0.0001192600000000 ] - [ -0.0001499500000000, -0.0004681200000000, 0.0001012000000000 ] - [ -0.0069111100000000, 0.0034551800000000, 0.0017180200000000 ] - [ -0.0009930000000000, -0.0001961000000000, 0.0002514500000000 ] - [ 0.0008826600000000, 0.0010733400000000, -0.0000015400000000 ] - [ -0.0023782900000000, 0.0004798900000000, 0.0010074100000000 ] - [ -0.0007239900000000, 0.0004781100000000, -0.0004838400000000 ] - [ 0.0005351500000000, 0.0004592500000000, -0.0004054700000000 ] - [ -0.0007815800000000, -0.0004880900000000, -0.0005546700000000 ] - [ 0.0005472800000000, -0.0004601400000000, -0.0004173300000000 ] - [ -0.0001151600000000, -0.0004248900000000, -0.0000989400000000 ] - [ 0.0000859400000000, -0.0003998300000000, -0.0000998200000000 ] - [ -0.0001264000000000, 0.0004599100000000, -0.0000977500000000 ] - [ 0.0001239900000000, 0.0004819500000000, -0.0001113100000000 ] - [ 0.0000979800000000, 0.0004216700000000, 0.0000940900000000 ] - [ -0.0000766600000000, 0.0004239900000000, 0.0000849500000000 ] - [ 0.0000668300000000, -0.0003801500000000, 0.0001125400000000 ] - [ -0.0000033100000000, -0.0003416900000000, 0.0000842000000000 ] - [ 0.0005614100000000, -0.0004627700000000, 0.0004195700000000 ] - [ -0.0006797400000000, -0.0004776900000000, 0.0004776200000000 ] - [ 0.0005747900000000, 0.0004644500000000, 0.0004275400000000 ] - [ -0.0007282000000000, 0.0004847700000000, 0.0005170500000000 ] - [ -0.0007676900000000, 0.0004132600000000, -0.0005434900000000 ] - [ 0.0007596600000000, 0.0006912600000000, -0.0004208600000000 ] - [ -0.0006297000000000, -0.0003680400000000, -0.0004304900000000 ] - [ 0.0007885400000000, -0.0004940600000000, -0.0005690400000000 ] - [ -0.0048219400000000, -0.0073967000000000, -0.0530828900000000 ] - [ 0.0000252800000000, 0.0001263100000000, 0.0037264600000000 ] - [ -0.0003888400000000, -0.0008398200000000, -0.0008056400000000 ] - [ 0.0014660700000000, -0.0027464200000000, -0.0301665400000000 ] - [ 0.0002842700000000, -0.0006583900000000, -0.0001271100000000 ] - [ -0.0000599100000000, -0.0004665600000000, -0.0001469000000000 ] - [ 0.0003086300000000, 0.0006808000000000, -0.0001007300000000 ] - [ -0.0000757300000000, 0.0004930000000000, -0.0001384700000000 ] - [ -0.0016618900000000, 0.0078894200000000, 0.0665573000000000 ] - [ 0.0004121900000000, 0.0005598100000000, -0.0000808200000000 ] - [ -0.0000890900000000, 0.0001599700000000, 0.0004963900000000 ] - [ -0.0001073500000000, -0.0001968700000000, 0.0005020600000000 ] - [ 0.0006880600000000, -0.0000326900000000, -0.0015035200000000 ] - [ -0.0006715200000000, -0.0000905000000000, -0.0008258300000000 ] - [ 0.0001631200000000, -0.0000120100000000, 0.0004556700000000 ] - [ -0.0004622100000000, -0.0000612500000000, -0.0009607100000000 ] - [ -0.0016262800000000, 0.0000531300000000, 0.0012576000000000 ] - [ 0.0002503300000000, -0.0000256100000000, 0.0007882600000000 ] - [ 0.0003367900000000, 0.0008717300000000, 0.0005357900000000 ] - [ 0.0003532100000000, 0.0000014500000000, 0.0007356400000000 ] - [ 0.0001419900000000, -0.0002577900000000, 0.0002077300000000 ] - [ -0.0007195700000000, -0.0000407800000000, 0.0010723000000000 ] - [ 0.0001276700000000, 0.0001541800000000, 0.0001695000000000 ] - [ 0.0010179200000000, 0.0002534000000000, -0.0017723000000000 ] - [ -0.0000882200000000, 0.0005024000000000, 0.0001392400000000 ] - [ 0.0002348200000000, 0.0006285000000000, 0.0001300500000000 ] - [ -0.0001084800000000, -0.0005348500000000, 0.0001354600000000 ] - [ 0.0002638500000000, -0.0006550400000000, 0.0001141500000000 ] - [ 0.0002131800000000, -0.0000201300000000, -0.0002151200000000 ] - [ -0.0002570000000000, -0.0008890600000000, 0.0001437000000000 ] - [ 0.0000158900000000, 0.0002919400000000, -0.0002435400000000 ] - [ -0.0005000800000000, 0.0009591200000000, -0.0000819600000000 ] - [ -0.0000720200000000, 0.0001326300000000, -0.0004998700000000 ] - [ -0.0000464700000000, -0.0000820600000000, -0.0004962900000000 ] - [ 0.0004851000000000, -0.0005567000000000, 0.0005070900000000 ] - [ 0.0002831700000000, 0.0002295600000000, 0.0005794000000000 ] - [ 0.0002777400000000, -0.0000035700000000, -0.0009363600000000 ] - [ -0.0002808900000000, 0.0000628200000000, -0.0010473500000000 ] - [ 0.0003563400000000, -0.0000654900000000, -0.0009653900000000 ] - [ -0.0002247000000000, -0.0000685200000000, -0.0007948200000000 ] - [ -0.0002867000000000, -0.0000595900000000, 0.0008857000000000 ] - [ 0.0004832500000000, 0.0001711600000000, 0.0010181800000000 ] - [ -0.0003395100000000, 0.0000580400000000, 0.0009492600000000 ] - [ 0.0002492100000000, -0.0000056500000000, 0.0009247600000000 ] - [ 0.0000543800000000, -0.0001696700000000, 0.0001501800000000 ] - [ 0.0000499300000000, -0.0001822100000000, -0.0000660900000000 ] - [ -0.0001519600000000, 0.0002047800000000, -0.0002045600000000 ] - [ -0.0000440900000000, 0.0001597100000000, 0.0000545800000000 ] - [ 0.0153715500000000, -0.0017281200000000, 0.0078819000000000 ] - [ 0.0006597700000000, 0.0009003400000000, -0.0007177000000000 ] - [ -0.0017650300000000, -0.0015658900000000, -0.0004440200000000 ] - [ 0.0008016300000000, -0.0010297200000000, -0.0006390200000000 ] - [ 0.0007239800000000, -0.0008535300000000, 0.0007154500000000 ] - [ -0.0009370700000000, -0.0010996100000000, 0.0003875100000000 ] - [ 0.0008889500000000, 0.0008750300000000, 0.0006896100000000 ] - [ -0.0008641300000000, 0.0008513900000000, 0.0007612800000000 ] - [ -0.0005297300000000, 0.0008629400000000, -0.0006840000000000 ] - [ 0.0007539300000000, 0.0006329900000000, -0.0006968000000000 ] - [ -0.0005574400000000, -0.0008994300000000, -0.0006766300000000 ] - [ 0.0022330300000000, -0.0009526300000000, -0.0015200400000000 ] - [ 0.0006893400000000, -0.0008815300000000, 0.0008051600000000 ] - [ -0.0004916500000000, -0.0008979700000000, 0.0006665200000000 ] - [ 0.0006421400000000, 0.0008049100000000, 0.0007183600000000 ] - [ -0.0005197700000000, 0.0009162500000000, 0.0006667500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003754800000000, 0.0000410100000000, 0.0000115200000000 ] - [ 0.0005290600000000, -0.0025545400000000, -0.0023815000000000 ] - [ 0.0003735300000000, -0.0000231000000000, -0.0000075600000000 ] - [ -0.0006250400000000, 0.0002019000000000, -0.0000348400000000 ] - [ 0.0011142400000000, 0.0008554300000000, -0.0009913100000000 ] - [ -0.0001956400000000, -0.0000038900000000, 0.0000013000000000 ] - [ 0.0002472000000000, 0.0000518100000000, -0.0001861400000000 ] - [ -0.0002024600000000, 0.0000078100000000, -0.0000016800000000 ] - [ 0.0012131400000000, -0.0011867200000000, -0.0006603700000000 ] - [ -0.0003328500000000, 0.0001031500000000, 0.0000582700000000 ] - [ 0.0003774100000000, -0.0002660100000000, 0.0001172600000000 ] - [ 0.0001237200000000, 0.0001160300000000, 0.0000206200000000 ] - [ 0.0003210300000000, 0.0017722100000000, -0.0000117100000000 ] - [ 0.0000152000000000, -0.0005244000000000, -0.0000939700000000 ] - [ -0.0011357800000000, 0.0004561100000000, -0.0001185400000000 ] - [ 0.0002174300000000, 0.0008776700000000, -0.0001286500000000 ] - [ 0.0001505400000000, 0.0004333900000000, 0.0001132200000000 ] - [ -0.0000392300000000, 0.0003816600000000, 0.0000997600000000 ] - [ 0.0001985200000000, -0.0004871600000000, 0.0000792700000000 ] - [ -0.0000407700000000, -0.0003695100000000, 0.0000968200000000 ] - [ 0.0080646500000000, -0.0044394000000000, -0.0008703200000000 ] - [ -0.0003090100000000, -0.0007416400000000, 0.0006715200000000 ] - [ 0.0003930600000000, -0.0001150200000000, 0.0009147700000000 ] - [ 0.0011870500000000, 0.0004306100000000, -0.0001572700000000 ] - [ -0.0005458000000000, 0.0004635900000000, -0.0004309300000000 ] - [ 0.0007498800000000, 0.0004840300000000, -0.0005164700000000 ] - [ -0.0004886800000000, -0.0004537000000000, -0.0003606400000000 ] - [ 0.0007356200000000, -0.0004827600000000, -0.0005036000000000 ] - [ -0.0000786800000000, -0.0004199200000000, -0.0000996100000000 ] - [ 0.0001122700000000, -0.0004497400000000, -0.0000989800000000 ] - [ -0.0000658600000000, 0.0003785500000000, -0.0001008200000000 ] - [ 0.0000732200000000, 0.0003641500000000, -0.0000874500000000 ] - [ 0.0000957300000000, 0.0004200000000000, 0.0001041600000000 ] - [ -0.0001186300000000, 0.0004179000000000, 0.0001125500000000 ] - [ 0.0001306100000000, -0.0004707700000000, 0.0000873500000000 ] - [ -0.0001943400000000, -0.0005066000000000, 0.0001136700000000 ] - [ 0.0007205300000000, -0.0004798100000000, 0.0005000000000000 ] - [ -0.0005918500000000, -0.0004637500000000, 0.0004374800000000 ] - [ 0.0007056800000000, 0.0004778900000000, 0.0004911700000000 ] - [ -0.0005435700000000, 0.0004567700000000, 0.0003981400000000 ] - [ -0.0005130700000000, 0.0005265900000000, -0.0003754600000000 ] - [ 0.0005066400000000, 0.0002429400000000, -0.0004885500000000 ] - [ -0.0006558800000000, -0.0005840800000000, -0.0004955000000000 ] - [ 0.0004824200000000, -0.0004478000000000, -0.0003464500000000 ] - [ 0.0084941500000000, 0.0030463600000000, 0.0532737200000000 ] - [ 0.0003460800000000, 0.0009787700000000, -0.0034678000000000 ] - [ 0.0000385700000000, -0.0003539800000000, 0.0010663900000000 ] - [ -0.0010267000000000, 0.0015108200000000, 0.0304149100000000 ] - [ 0.0000756800000000, -0.0005061200000000, -0.0001332100000000 ] - [ -0.0003165900000000, -0.0007110400000000, -0.0001120100000000 ] - [ 0.0000479500000000, 0.0004775800000000, -0.0001597600000000 ] - [ -0.0002981600000000, 0.0006805700000000, -0.0001193100000000 ] - [ -0.0021189400000000, -0.0023668100000000, -0.0674051500000000 ] - [ -0.0003405400000000, -0.0005042500000000, -0.0009156500000000 ] - [ 0.0000958000000000, -0.0001723500000000, 0.0004995300000000 ] - [ 0.0001135400000000, 0.0002083800000000, 0.0004938400000000 ] - [ 0.0000013900000000, 0.0001157300000000, -0.0002892400000000 ] - [ -0.0000327600000000, 0.0001760600000000, -0.0009809500000000 ] - [ 0.0005246200000000, -0.0000716000000000, -0.0022494100000000 ] - [ -0.0002352600000000, -0.0000187400000000, -0.0008424200000000 ] - [ 0.0009135800000000, -0.0001340700000000, 0.0005516400000000 ] - [ 0.0004475900000000, -0.0000562000000000, 0.0010143500000000 ] - [ -0.0010436600000000, -0.0007970200000000, 0.0012720200000000 ] - [ 0.0003416500000000, 0.0000811400000000, 0.0010641000000000 ] - [ -0.0001387800000000, -0.0000955500000000, -0.0002036100000000 ] - [ 0.0007246500000000, -0.0003132700000000, -0.0010803100000000 ] - [ -0.0001284500000000, 0.0001998500000000, -0.0001695800000000 ] - [ -0.0010097300000000, 0.0000999900000000, 0.0017602800000000 ] - [ -0.0002868700000000, 0.0006762400000000, 0.0001189800000000 ] - [ 0.0001250500000000, 0.0005374500000000, 0.0001295500000000 ] - [ -0.0002634000000000, -0.0006391300000000, 0.0001233100000000 ] - [ 0.0000958600000000, -0.0005092100000000, 0.0001451700000000 ] - [ 0.0001465900000000, -0.0011301700000000, -0.0000428100000000 ] - [ -0.0000878600000000, -0.0002496700000000, -0.0004039800000000 ] - [ 0.0003729800000000, 0.0009099300000000, -0.0000135300000000 ] - [ 0.0001352400000000, 0.0002262500000000, -0.0001805100000000 ] - [ 0.0000739300000000, -0.0001371400000000, -0.0004967500000000 ] - [ 0.0000546800000000, 0.0000965400000000, -0.0005000200000000 ] - [ -0.0004568900000000, 0.0005194900000000, 0.0004881400000000 ] - [ -0.0003186300000000, -0.0002830000000000, 0.0004177000000000 ] - [ 0.0004239100000000, 0.0000883900000000, -0.0008652500000000 ] - [ -0.0004306300000000, 0.0000183700000000, -0.0007611200000000 ] - [ 0.0003380400000000, -0.0000095700000000, -0.0008301700000000 ] - [ -0.0004784400000000, -0.0000141300000000, -0.0010120700000000 ] - [ -0.0004165600000000, -0.0000188200000000, 0.0009171900000000 ] - [ 0.0002090600000000, -0.0002669500000000, 0.0007766800000000 ] - [ -0.0003564900000000, 0.0000231300000000, 0.0008485700000000 ] - [ 0.0004377800000000, 0.0000854900000000, 0.0008661500000000 ] - [ -0.0000485200000000, -0.0001833500000000, -0.0001399400000000 ] - [ -0.0000506700000000, -0.0001710300000000, 0.0000671800000000 ] - [ 0.0001669300000000, 0.0001462100000000, 0.0002229200000000 ] - [ 0.0000547400000000, 0.0001959500000000, -0.0000671800000000 ] - [ -0.0168932900000000, 0.0035758400000000, -0.0093456800000000 ] - [ 0.0006214800000000, 0.0008888100000000, -0.0006545900000000 ] - [ 0.0004617900000000, -0.0002411400000000, -0.0009251000000000 ] - [ 0.0004758100000000, -0.0007528300000000, -0.0007348200000000 ] - [ 0.0005552300000000, -0.0009340500000000, 0.0006544100000000 ] - [ -0.0003429800000000, -0.0006806200000000, 0.0009807000000000 ] - [ 0.0003841900000000, 0.0009031000000000, 0.0006810000000000 ] - [ -0.0004201200000000, 0.0009379500000000, 0.0006144800000000 ] - [ -0.0007660400000000, 0.0009294900000000, -0.0006890300000000 ] - [ 0.0005476500000000, 0.0011355600000000, -0.0006817000000000 ] - [ -0.0007363500000000, -0.0008883600000000, -0.0007001900000000 ] - [ -0.0010093300000000, -0.0008270300000000, 0.0001909500000000 ] - [ 0.0006009700000000, -0.0009023300000000, 0.0005654400000000 ] - [ -0.0008058300000000, -0.0008840800000000, 0.0007055500000000 ] - [ 0.0006487900000000, 0.0009993500000000, 0.0006586000000000 ] - [ -0.0007742100000000, 0.0008639600000000, 0.0007088800000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009338600000000, 0.0001029800000000, 0.0000079700000000 ] - [ 0.0009148100000000, -0.0038224600000000, -0.0023482800000000 ] - [ 0.0011814400000000, -0.0001220300000000, 0.0000162000000000 ] - [ -0.0043135900000000, 0.0008956100000000, -0.0005981600000000 ] - [ -0.0037525900000000, 0.0009314100000000, 0.0005923400000000 ] - [ 0.0006050500000000, -0.0001256800000000, -0.0000166800000000 ] - [ 0.0014367500000000, -0.0038573900000000, 0.0023618900000000 ] - [ 0.0003522100000000, 0.0001058000000000, -0.0000081900000000 ] - [ 0.0023397100000000, -0.0018049700000000, -0.0004474200000000 ] - [ 0.0002324300000000, 0.0009960500000000, -0.0001437000000000 ] - [ 0.0023641700000000, -0.0018502700000000, 0.0004567100000000 ] - [ 0.0002135600000000, 0.0010132000000000, 0.0001443600000000 ] - [ 0.0014421400000000, 0.0017173900000000, 0.0008793800000000 ] - [ 0.0022355600000000, 0.0005651900000000, 0.0010819800000000 ] - [ 0.0020280400000000, 0.0013865900000000, -0.0012640200000000 ] - [ 0.0016447700000000, 0.0026220600000000, -0.0010787500000000 ] - [ 0.0006699400000000, 0.0011849400000000, 0.0001167700000000 ] - [ 0.0003234300000000, 0.0003199600000000, 0.0000773800000000 ] - [ 0.0005191000000000, -0.0005348500000000, 0.0001214700000000 ] - [ 0.0004774000000000, 0.0003450800000000, 0.0000821700000000 ] - [ 0.0109472600000000, -0.0076638900000000, 0.0026976500000000 ] - [ -0.0023425500000000, 0.0010359600000000, 0.0015464700000000 ] - [ -0.0010194700000000, 0.0019730000000000, -0.0006191500000000 ] - [ 0.0097787800000000, -0.0068126300000000, -0.0020798600000000 ] - [ 0.0001553900000000, 0.0003844700000000, -0.0000795100000000 ] - [ 0.0015905900000000, 0.0005809000000000, -0.0009098800000000 ] - [ 0.0003102800000000, -0.0003620000000000, -0.0000098700000000 ] - [ 0.0014323800000000, -0.0005578300000000, -0.0008387500000000 ] - [ 0.0000232300000000, -0.0005172900000000, -0.0001104600000000 ] - [ 0.0003748300000000, -0.0008613800000000, -0.0000793800000000 ] - [ 0.0001767100000000, -0.0000142600000000, -0.0001199700000000 ] - [ 0.0002240600000000, 0.0003381900000000, -0.0000890800000000 ] - [ -0.0001793900000000, -0.0001907200000000, 0.0000962700000000 ] - [ -0.0000155700000000, -0.0001259600000000, -0.0000101300000000 ] - [ 0.0001778500000000, -0.0009745000000000, 0.0002110300000000 ] - [ -0.0003670900000000, -0.0010269500000000, 0.0001027400000000 ] - [ 0.0013611700000000, -0.0005645600000000, 0.0008199500000000 ] - [ -0.0000582800000000, -0.0003957800000000, 0.0001722600000000 ] - [ 0.0012157900000000, 0.0005466700000000, 0.0007447000000000 ] - [ 0.0000844000000000, 0.0003781500000000, 0.0000988200000000 ] - [ -0.0011421500000000, 0.0002781200000000, -0.0005750300000000 ] - [ -0.0002800600000000, -0.0006370000000000, 0.0003913000000000 ] - [ -0.0015835200000000, -0.0015815400000000, -0.0013163500000000 ] - [ 0.0001525700000000, -0.0006636700000000, -0.0003522300000000 ] - [ 0.3071228300000000, -0.3476412500000000, 0.0005322900000000 ] - [ 0.0001577400000000, -0.0053310000000000, -0.0002461300000000 ] - [ -0.0002095800000000, -0.0064792800000000, 0.0005038700000000 ] - [ 0.3131853900000000, -0.3681256300000000, 0.0000735600000000 ] - [ -0.0006941300000000, 0.0000898200000000, -0.0002227800000000 ] - [ -0.0012437500000000, -0.0015140900000000, -0.0000203500000000 ] - [ -0.0008865500000000, -0.0003551300000000, -0.0002398400000000 ] - [ -0.0010511100000000, 0.0012516400000000, -0.0000374300000000 ] - [ -0.6364488400000000, 0.7272506000000000, -0.0006825800000000 ] - [ 0.0061013000000000, 0.0095814500000000, -0.0005029800000000 ] - [ 0.0007229600000000, -0.0012956800000000, 0.0004980400000000 ] - [ 0.0009262200000000, 0.0016951200000000, 0.0004981100000000 ] - [ -0.0003586100000000, 0.0000903500000000, -0.0002891900000000 ] - [ -0.0008774800000000, 0.0007275900000000, -0.0013998100000000 ] - [ -0.0012618200000000, -0.0001999500000000, 0.0004186100000000 ] - [ -0.0000054700000000, 0.0002848800000000, -0.0010504700000000 ] - [ -0.0019314200000000, 0.0000080900000000, 0.0019768700000000 ] - [ 0.0003504000000000, -0.0001295500000000, 0.0011802900000000 ] - [ -0.0012113200000000, -0.0012446400000000, 0.0015485700000000 ] - [ -0.0002711100000000, 0.0002274500000000, 0.0005163700000000 ] - [ 0.0006830600000000, -0.0000214500000000, 0.0008934000000000 ] - [ 0.0010766800000000, -0.0003223300000000, -0.0013263300000000 ] - [ -0.0002018900000000, 0.0002462500000000, -0.0002486700000000 ] - [ 0.0014296700000000, 0.0002332200000000, -0.0020842900000000 ] - [ -0.0010020600000000, 0.0013083200000000, 0.0000567600000000 ] - [ -0.0004724300000000, 0.0001013400000000, 0.0001836700000000 ] - [ -0.0008259000000000, -0.0010612300000000, 0.0000770200000000 ] - [ -0.0006460500000000, 0.0001439900000000, 0.0002037100000000 ] - [ -0.0007429200000000, 0.0030085000000000, 0.0003427600000000 ] - [ 0.0027018700000000, 0.0041215900000000, -0.0004336400000000 ] - [ 0.0030751700000000, 0.0052784900000000, 0.0001719500000000 ] - [ -0.0011169300000000, 0.0041695500000000, -0.0005963000000000 ] - [ 0.0006966800000000, -0.0012663500000000, -0.0004978300000000 ] - [ 0.0005080400000000, 0.0009039700000000, -0.0004976200000000 ] - [ 0.0036321200000000, -0.0041946100000000, 0.0005013200000000 ] - [ -0.0044742000000000, -0.0062347700000000, 0.0004969300000000 ] - [ 0.0007098700000000, 0.0003666400000000, -0.0007622000000000 ] - [ -0.0019769500000000, -0.0001188800000000, -0.0022354500000000 ] - [ -0.0001681700000000, 0.0006586000000000, -0.0004076800000000 ] - [ -0.0010555600000000, 0.0000072600000000, -0.0015159700000000 ] - [ -0.0009632300000000, 0.0001502800000000, 0.0012798800000000 ] - [ -0.0005147500000000, -0.0013504800000000, 0.0002541100000000 ] - [ -0.0003341500000000, -0.0000495100000000, 0.0006098300000000 ] - [ -0.0012495100000000, 0.0000878900000000, -0.0001879100000000 ] - [ 0.0014282500000000, -0.0001203200000000, 0.0020938400000000 ] - [ -0.0002183700000000, -0.0001086700000000, 0.0002715800000000 ] - [ 0.0010842700000000, 0.0000290800000000, 0.0013336200000000 ] - [ 0.0006772900000000, 0.0003362200000000, -0.0008842600000000 ] - [ -0.0065982700000000, 0.0026843700000000, -0.0025518700000000 ] - [ -0.0000391500000000, 0.0010061700000000, -0.0005518000000000 ] - [ -0.0002302900000000, -0.0033678100000000, 0.0004565100000000 ] - [ -0.0003202200000000, -0.0005328800000000, -0.0005933200000000 ] - [ -0.0003519100000000, -0.0013889200000000, 0.0004521500000000 ] - [ -0.0003445300000000, 0.0005187100000000, 0.0002429300000000 ] - [ -0.0006569600000000, 0.0008763500000000, 0.0004959200000000 ] - [ 0.0001698400000000, 0.0012909900000000, 0.0010164700000000 ] - [ -0.0016015400000000, 0.0012732800000000, -0.0007831700000000 ] - [ 0.0010944100000000, -0.0016009000000000, -0.0018402700000000 ] - [ -0.0013162900000000, -0.0007951200000000, -0.0008270900000000 ] - [ -0.0053930700000000, 0.0008883200000000, 0.0013086900000000 ] - [ 0.0014762000000000, -0.0004994800000000, 0.0003605100000000 ] - [ -0.0019407200000000, -0.0009123500000000, 0.0008795300000000 ] - [ 0.0009630400000000, 0.0023360000000000, 0.0011357300000000 ] - [ -0.0016315100000000, 0.0003957800000000, 0.0009268500000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008624400000000, -0.0001792700000000, -0.0000108000000000 ] - [ -0.0011839400000000, 0.0062409900000000, 0.0033758800000000 ] - [ -0.0013397000000000, 0.0002370000000000, -0.0000330200000000 ] - [ 0.0078051400000000, 0.0034985800000000, 0.0025162600000000 ] - [ 0.0084984900000000, 0.0035055400000000, -0.0025630700000000 ] - [ -0.0019180700000000, 0.0002417000000000, 0.0000338500000000 ] - [ -0.0005473300000000, 0.0062531300000000, -0.0033093800000000 ] - [ -0.0014390200000000, -0.0001834400000000, 0.0000114700000000 ] - [ -0.0045242400000000, 0.0037242300000000, 0.0009318000000000 ] - [ -0.0002378600000000, -0.0015838600000000, 0.0001675800000000 ] - [ -0.0045210200000000, 0.0037653600000000, -0.0009437600000000 ] - [ -0.0002330100000000, -0.0016091200000000, -0.0001708100000000 ] - [ -0.0024308000000000, -0.0049863700000000, -0.0014407000000000 ] - [ -0.0026934500000000, -0.0026219600000000, -0.0018789800000000 ] - [ -0.0028552700000000, -0.0017637400000000, 0.0016599600000000 ] - [ -0.0022518200000000, -0.0041450900000000, 0.0012499600000000 ] - [ -0.0009479100000000, -0.0010181000000000, 0.0000701800000000 ] - [ -0.0008595700000000, 0.0005689400000000, 0.0001418600000000 ] - [ -0.0006603500000000, -0.0002770700000000, 0.0000577700000000 ] - [ -0.0011480600000000, -0.0018685700000000, 0.0001293900000000 ] - [ -0.0181676000000000, 0.0096658100000000, -0.0117085200000000 ] - [ 0.0024928500000000, -0.0025137100000000, -0.0003599600000000 ] - [ 0.0037657300000000, -0.0015470500000000, 0.0012582600000000 ] - [ -0.0194697700000000, 0.0107534500000000, 0.0127449900000000 ] - [ -0.0020616500000000, 0.0006247700000000, -0.0011394100000000 ] - [ -0.0011040600000000, 0.0002686100000000, 0.0003654300000000 ] - [ -0.0023773900000000, -0.0006728300000000, -0.0012819900000000 ] - [ -0.0007885300000000, -0.0003168500000000, 0.0002235800000000 ] - [ -0.0003076400000000, -0.0002624100000000, -0.0000742900000000 ] - [ -0.0004021200000000, 0.0003565400000000, -0.0001311500000000 ] - [ -0.0005957200000000, 0.0011995400000000, -0.0000670700000000 ] - [ -0.0001146900000000, 0.0005795000000000, -0.0001239700000000 ] - [ 0.0005949300000000, 0.0014507500000000, 0.0001022400000000 ] - [ -0.0002627000000000, 0.0012621500000000, 0.0002779100000000 ] - [ -0.0000575300000000, 0.0004030100000000, -0.0000752400000000 ] - [ 0.0003900500000000, 0.0005976200000000, 0.0000963900000000 ] - [ -0.0006752800000000, -0.0003016700000000, -0.0002018700000000 ] - [ -0.0016732200000000, -0.0006058800000000, 0.0009671500000000 ] - [ -0.0003972700000000, 0.0003349100000000, -0.0000499000000000 ] - [ -0.0019515600000000, 0.0006392000000000, 0.0011194700000000 ] - [ 0.0002950800000000, 0.0007337700000000, -0.0001797100000000 ] - [ 0.0024576900000000, 0.0020272400000000, -0.0017037800000000 ] - [ 0.0012120300000000, 0.0010744500000000, 0.0007857100000000 ] - [ 0.0015449400000000, -0.0002006300000000, -0.0007225100000000 ] - [ -0.3754340400000000, 0.6140344400000000, 0.0054226900000000 ] - [ 0.0006452900000000, 0.0095034700000000, 0.0006670500000000 ] - [ 0.0003307200000000, 0.0083072600000000, -0.0003939800000000 ] - [ -0.3432456000000000, 0.5759871600000001, -0.0048394900000000 ] - [ 0.0017509600000000, -0.0017891800000000, 0.0000354300000000 ] - [ 0.0017644000000000, 0.0011231800000000, -0.0003325900000000 ] - [ 0.0021317900000000, 0.0023060700000000, 0.0000714300000000 ] - [ 0.0013830200000000, -0.0006058800000000, -0.0002967000000000 ] - [ 0.7277904900000000, -1.2155333100000001, -0.0008003100000000 ] - [ -0.0095803000000000, -0.0145449800000000, -0.0005033000000000 ] - [ -0.0012948200000000, 0.0023150400000000, 0.0004977000000000 ] - [ -0.0016996700000000, -0.0031154000000000, 0.0004976700000000 ] - [ 0.0015988600000000, -0.0000432600000000, -0.0020350300000000 ] - [ 0.0004395400000000, -0.0011868200000000, -0.0000019900000000 ] - [ 0.0033114700000000, 0.0002492000000000, -0.0031820500000000 ] - [ -0.0008552100000000, -0.0005417300000000, -0.0006614100000000 ] - [ 0.0024242800000000, 0.0000180000000000, -0.0010306100000000 ] - [ 0.0003625400000000, 0.0000950200000000, 0.0004656900000000 ] - [ 0.0011399500000000, 0.0024546700000000, -0.0003261300000000 ] - [ 0.0014212400000000, -0.0003226000000000, 0.0014964300000000 ] - [ -0.0011351900000000, -0.0004658200000000, -0.0014818400000000 ] - [ -0.0019038200000000, 0.0001214600000000, 0.0024200600000000 ] - [ 0.0002921900000000, 0.0000636600000000, 0.0003549400000000 ] - [ -0.0020945500000000, 0.0001080600000000, 0.0034018300000000 ] - [ 0.0013096400000000, -0.0007297400000000, 0.0002663300000000 ] - [ 0.0013508900000000, 0.0014488300000000, 0.0000381300000000 ] - [ 0.0009819400000000, 0.0002674600000000, 0.0002230600000000 ] - [ 0.0016797900000000, -0.0019129600000000, -0.0000055000000000 ] - [ 0.0010449600000000, -0.0048829500000000, -0.0006731800000000 ] - [ -0.0044744500000000, -0.0072314200000000, 0.0001304400000000 ] - [ -0.0041145200000000, -0.0060348200000000, -0.0003861000000000 ] - [ 0.0007012200000000, -0.0036789000000000, 0.0004003900000000 ] - [ -0.0012702800000000, 0.0023081200000000, -0.0004977300000000 ] - [ -0.0008985500000000, -0.0016024200000000, -0.0004976100000000 ] - [ -0.0041901800000000, 0.0047433400000000, 0.0004937700000000 ] - [ 0.0062315700000000, 0.0089262600000000, 0.0005022400000000 ] - [ -0.0001747100000000, -0.0004560900000000, -0.0011318600000000 ] - [ 0.0026259700000000, 0.0003293400000000, 0.0013939500000000 ] - [ 0.0011218400000000, -0.0012705400000000, -0.0017914500000000 ] - [ 0.0009057400000000, -0.0001218200000000, 0.0002406400000000 ] - [ 0.0007134200000000, -0.0004016000000000, 0.0003147400000000 ] - [ 0.0018426600000000, 0.0023890400000000, 0.0021290500000000 ] - [ -0.0003466700000000, 0.0001734900000000, 0.0013483900000000 ] - [ 0.0031280000000000, 0.0000826700000000, 0.0028312300000000 ] - [ -0.0020929500000000, -0.0002550400000000, -0.0034108900000000 ] - [ 0.0003093500000000, -0.0002935000000000, -0.0003783600000000 ] - [ -0.0019094700000000, 0.0004816200000000, -0.0024259300000000 ] - [ -0.0011214600000000, -0.0001082600000000, 0.0014644100000000 ] - [ 0.0145532200000000, -0.0026745800000000, 0.0088984500000000 ] - [ 0.0018444500000000, 0.0006955400000000, -0.0009426900000000 ] - [ -0.0012441900000000, 0.0035601700000000, -0.0024743900000000 ] - [ 0.0023929100000000, -0.0015905500000000, -0.0008536800000000 ] - [ 0.0024035500000000, 0.0000331700000000, 0.0011189500000000 ] - [ -0.0014296600000000, -0.0032649700000000, 0.0012749600000000 ] - [ 0.0030276300000000, 0.0009547900000000, 0.0010350400000000 ] - [ -0.0020615600000000, 0.0002756500000000, 0.0003040200000000 ] - [ 0.0011076300000000, 0.0002081700000000, -0.0005264700000000 ] - [ 0.0000723300000000, 0.0054181300000000, 0.0011261400000000 ] - [ 0.0005592600000000, -0.0011042800000000, -0.0004371200000000 ] - [ 0.0160058900000000, -0.0045871700000000, -0.0104379900000000 ] - [ -0.0008069900000000, -0.0015214400000000, 0.0010710800000000 ] - [ 0.0017486300000000, -0.0008501300000000, 0.0003426300000000 ] - [ -0.0001898600000000, -0.0014502300000000, 0.0001015200000000 ] - [ 0.0011231300000000, 0.0018407200000000, 0.0002587200000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002936600000000, -0.0000138900000000, -0.0000030900000000 ] - [ -0.0004002600000000, 0.0004637500000000, -0.0000476500000000 ] - [ 0.0002992500000000, 0.0000101500000000, 0.0000015700000000 ] - [ 0.0002721600000000, 0.0009564700000000, 0.0001394300000000 ] - [ -0.0002721600000000, -0.0009564700000000, 0.0001394300000000 ] - [ -0.0002992500000000, -0.0000101500000000, 0.0000015700000000 ] - [ 0.0004002600000000, -0.0004637500000000, -0.0000476500000000 ] - [ -0.0002936600000000, 0.0000138900000000, -0.0000030900000000 ] - [ -0.0003068100000000, 0.0003421900000000, 0.0001963200000000 ] - [ 0.0000722000000000, -0.0000812500000000, 0.0000100200000000 ] - [ 0.0003068100000000, -0.0003421900000000, 0.0001963200000000 ] - [ -0.0000722000000000, 0.0000812500000000, 0.0000100200000000 ] - [ 0.0001518700000000, -0.0010489200000000, 0.0000102200000000 ] - [ 0.0000840800000000, -0.0004906700000000, -0.0001240300000000 ] - [ -0.0000840800000000, 0.0004906700000000, -0.0001240300000000 ] - [ -0.0001518700000000, 0.0010489200000000, 0.0000102200000000 ] - [ 0.0000970700000000, 0.0004471600000000, 0.0000965400000000 ] - [ -0.0000819900000000, 0.0004206900000000, 0.0001061400000000 ] - [ 0.0000819900000000, -0.0004206900000000, 0.0001061400000000 ] - [ -0.0000970700000000, -0.0004471600000000, 0.0000965400000000 ] - [ -0.0035148700000000, -0.0025100300000000, -0.0018736100000000 ] - [ -0.0005106600000000, -0.0003263800000000, 0.0008149800000000 ] - [ 0.0005106600000000, 0.0003263800000000, 0.0008149800000000 ] - [ 0.0035148700000000, 0.0025100300000000, -0.0018736100000000 ] - [ -0.0006442600000000, 0.0004717800000000, -0.0004604100000000 ] - [ 0.0006575700000000, 0.0004746400000000, -0.0004779800000000 ] - [ -0.0006575700000000, -0.0004746400000000, -0.0004779800000000 ] - [ 0.0006442600000000, -0.0004717800000000, -0.0004604100000000 ] - [ -0.0001167800000000, -0.0004498700000000, -0.0001037800000000 ] - [ 0.0001114000000000, -0.0004441300000000, -0.0001005200000000 ] - [ -0.0001114000000000, 0.0004441300000000, -0.0001005200000000 ] - [ 0.0001167800000000, 0.0004498700000000, -0.0001037800000000 ] - [ 0.0000642800000000, 0.0003994700000000, 0.0000902300000000 ] - [ -0.0000714700000000, 0.0004161200000000, 0.0000870000000000 ] - [ 0.0000714700000000, -0.0004161200000000, 0.0000870000000000 ] - [ -0.0000642800000000, -0.0003994700000000, 0.0000902300000000 ] - [ 0.0006442700000000, -0.0004747300000000, 0.0004692300000000 ] - [ -0.0006357100000000, -0.0004733700000000, 0.0004603900000000 ] - [ 0.0006357100000000, 0.0004733700000000, 0.0004603900000000 ] - [ -0.0006442700000000, 0.0004747300000000, 0.0004692300000000 ] - [ -0.0007655900000000, 0.0004950400000000, -0.0005429400000000 ] - [ 0.0006566700000000, 0.0006160900000000, -0.0004052500000000 ] - [ -0.0006566700000000, -0.0006160900000000, -0.0004052500000000 ] - [ 0.0007655900000000, -0.0004950400000000, -0.0005429400000000 ] - [ 0.0021619200000000, 0.0022026800000000, 0.0670621000000000 ] - [ 0.0002062700000000, 0.0005276300000000, 0.0005478100000000 ] - [ -0.0002062700000000, -0.0005276300000000, 0.0005478100000000 ] - [ -0.0021619200000000, -0.0022026800000000, 0.0670621000000000 ] - [ 0.0001840400000000, -0.0005784700000000, -0.0001310200000000 ] - [ -0.0001849000000000, -0.0005763100000000, -0.0001247400000000 ] - [ 0.0001849000000000, 0.0005763100000000, -0.0001247400000000 ] - [ -0.0001840400000000, 0.0005784700000000, -0.0001310200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1448252000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064501300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004963600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005005700000000 ] - [ 0.0004171700000000, 0.0000200800000000, -0.0010037200000000 ] - [ -0.0005127200000000, 0.0000122000000000, -0.0009272100000000 ] - [ 0.0002756500000000, -0.0000290800000000, -0.0004443500000000 ] - [ -0.0004105900000000, -0.0000296600000000, -0.0009415600000000 ] - [ -0.0007569700000000, -0.0001046100000000, 0.0010132400000000 ] - [ 0.0003151900000000, -0.0000409100000000, 0.0008726500000000 ] - [ -0.0002632500000000, 0.0002870400000000, 0.0008353100000000 ] - [ 0.0003126000000000, 0.0000380200000000, 0.0008115400000000 ] - [ 0.0001046200000000, -0.0001997800000000, 0.0001446300000000 ] - [ -0.0001254800000000, -0.0001277500000000, 0.0001764000000000 ] - [ 0.0000452300000000, 0.0001750000000000, 0.0000664200000000 ] - [ 0.0003222700000000, 0.0001798300000000, -0.0005736100000000 ] - [ -0.0001780100000000, 0.0005810900000000, 0.0001283100000000 ] - [ 0.0001775400000000, 0.0005853800000000, 0.0001313000000000 ] - [ -0.0001775400000000, -0.0005853800000000, 0.0001313000000000 ] - [ 0.0001780100000000, -0.0005810900000000, 0.0001283100000000 ] - [ 0.0003579300000000, -0.0004887500000000, -0.0001188900000000 ] - [ -0.0001119800000000, -0.0005653700000000, -0.0000492700000000 ] - [ 0.0001119800000000, 0.0005653700000000, -0.0000492700000000 ] - [ -0.0003579300000000, 0.0004887500000000, -0.0001188900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004972700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004957100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005372500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006206800000000 ] - [ 0.0004105900000000, 0.0000296600000000, -0.0009415600000000 ] - [ -0.0002756500000000, 0.0000290800000000, -0.0004443500000000 ] - [ 0.0005127200000000, -0.0000122000000000, -0.0009272100000000 ] - [ -0.0004171700000000, -0.0000200800000000, -0.0010037200000000 ] - [ -0.0003126000000000, -0.0000380200000000, 0.0008115400000000 ] - [ 0.0002632500000000, -0.0002870400000000, 0.0008353100000000 ] - [ -0.0003151900000000, 0.0000409100000000, 0.0008726500000000 ] - [ 0.0007569700000000, 0.0001046100000000, 0.0010132400000000 ] - [ -0.0003222700000000, -0.0001798300000000, -0.0005736100000000 ] - [ -0.0000452300000000, -0.0001750000000000, 0.0000664200000000 ] - [ 0.0001254800000000, 0.0001277500000000, 0.0001764000000000 ] - [ -0.0001046200000000, 0.0001997800000000, 0.0001446300000000 ] - [ 0.0036234300000000, 0.0011003000000000, 0.0021444200000000 ] - [ 0.0006302300000000, 0.0009103800000000, -0.0006928300000000 ] - [ -0.0009209500000000, -0.0010089600000000, -0.0006499800000000 ] - [ 0.0006605000000000, -0.0009346500000000, -0.0006714400000000 ] - [ 0.0006447400000000, -0.0008933700000000, 0.0006908600000000 ] - [ -0.0007686100000000, -0.0009649600000000, 0.0005438700000000 ] - [ 0.0006821600000000, 0.0008825600000000, 0.0006863600000000 ] - [ -0.0007733700000000, 0.0009015800000000, 0.0007372000000000 ] - [ -0.0006605000000000, 0.0009346500000000, -0.0006714400000000 ] - [ 0.0009209500000000, 0.0010089600000000, -0.0006499800000000 ] - [ -0.0006302300000000, -0.0009103800000000, -0.0006928300000000 ] - [ -0.0036234300000000, -0.0011003000000000, 0.0021444200000000 ] - [ 0.0007733700000000, -0.0009015800000000, 0.0007372000000000 ] - [ -0.0006821600000000, -0.0008825600000000, 0.0006863600000000 ] - [ 0.0007686100000000, 0.0009649600000000, 0.0005438700000000 ] - [ -0.0006447400000000, 0.0008933700000000, 0.0006908600000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002950400000000, 0.0000145100000000, 0.0000037800000000 ] - [ -0.0002002800000000, -0.0004378800000000, 0.0000527800000000 ] - [ 0.0002879100000000, -0.0000096600000000, -0.0000019700000000 ] - [ -0.0008644900000000, -0.0009439000000000, -0.0001230200000000 ] - [ 0.0008644900000000, 0.0009439000000000, -0.0001230200000000 ] - [ -0.0002879100000000, 0.0000096600000000, -0.0000019700000000 ] - [ 0.0002002800000000, 0.0004378800000000, 0.0000527800000000 ] - [ -0.0002950400000000, -0.0000145100000000, 0.0000037800000000 ] - [ 0.0003064000000000, -0.0003357200000000, -0.0001898500000000 ] - [ -0.0000711400000000, 0.0000808200000000, -0.0000125200000000 ] - [ -0.0003064000000000, 0.0003357200000000, -0.0001898500000000 ] - [ 0.0000711400000000, -0.0000808200000000, -0.0000125200000000 ] - [ -0.0003516600000000, 0.0001814700000000, -0.0002074100000000 ] - [ 0.0001096700000000, -0.0003655000000000, -0.0000821600000000 ] - [ -0.0001096700000000, 0.0003655000000000, -0.0000821600000000 ] - [ 0.0003516600000000, -0.0001814700000000, -0.0002074100000000 ] - [ 0.0001013700000000, 0.0004096100000000, 0.0001033900000000 ] - [ -0.0001191100000000, 0.0004451800000000, 0.0000952100000000 ] - [ 0.0001191100000000, -0.0004451800000000, 0.0000952100000000 ] - [ -0.0001013700000000, -0.0004096100000000, 0.0001033900000000 ] - [ 0.0047726100000000, 0.0015831100000000, 0.0028612700000000 ] - [ -0.0007574300000000, -0.0006156500000000, 0.0000896300000000 ] - [ 0.0007574300000000, 0.0006156500000000, 0.0000896300000000 ] - [ -0.0047726100000000, -0.0015831100000000, 0.0028612700000000 ] - [ -0.0006402800000000, 0.0004742800000000, -0.0004653400000000 ] - [ 0.0006311300000000, 0.0004728400000000, -0.0004498000000000 ] - [ -0.0006311300000000, -0.0004728400000000, -0.0004498000000000 ] - [ 0.0006402800000000, -0.0004742800000000, -0.0004653400000000 ] - [ -0.0000828400000000, -0.0004101900000000, -0.0000959700000000 ] - [ 0.0000884400000000, -0.0004158800000000, -0.0001001100000000 ] - [ -0.0000884400000000, 0.0004158800000000, -0.0001001100000000 ] - [ 0.0000828400000000, 0.0004101900000000, -0.0000959700000000 ] - [ 0.0001338800000000, 0.0004559400000000, 0.0001098800000000 ] - [ -0.0001285800000000, 0.0004420500000000, 0.0001129300000000 ] - [ 0.0001285800000000, -0.0004420500000000, 0.0001129300000000 ] - [ -0.0001338800000000, -0.0004559400000000, 0.0001098800000000 ] - [ 0.0006408000000000, -0.0004717100000000, 0.0004570400000000 ] - [ -0.0006491500000000, -0.0004729100000000, 0.0004652300000000 ] - [ 0.0006491500000000, 0.0004729100000000, 0.0004652300000000 ] - [ -0.0006408000000000, 0.0004717100000000, 0.0004570400000000 ] - [ -0.0005189500000000, 0.0004514600000000, -0.0003829100000000 ] - [ 0.0006289800000000, 0.0003273000000000, -0.0005170400000000 ] - [ -0.0006289800000000, -0.0003273000000000, -0.0005170400000000 ] - [ 0.0005189500000000, -0.0004514600000000, -0.0003829100000000 ] - [ 0.0000306800000000, -0.0048594300000000, -0.0668888600000000 ] - [ 0.0001326100000000, 0.0006241600000000, -0.0002872000000000 ] - [ -0.0001326100000000, -0.0006241600000000, -0.0002872000000000 ] - [ -0.0000306800000000, 0.0048594300000000, -0.0668888600000000 ] - [ 0.0001752600000000, -0.0005791800000000, -0.0001284700000000 ] - [ -0.0001713900000000, -0.0005758900000000, -0.0001332100000000 ] - [ 0.0001713900000000, 0.0005758900000000, -0.0001332100000000 ] - [ -0.0001752600000000, 0.0005791800000000, -0.0001284700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1439187000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074415500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004968100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004945800000000 ] - [ 0.0002803500000000, 0.0000704400000000, -0.0008003000000000 ] - [ -0.0002167300000000, 0.0000731500000000, -0.0009144100000000 ] - [ 0.0004481800000000, -0.0000587400000000, -0.0013889600000000 ] - [ -0.0003118500000000, -0.0000583800000000, -0.0008850100000000 ] - [ 0.0000505600000000, 0.0000158500000000, 0.0007970600000000 ] - [ 0.0003971000000000, -0.0000463000000000, 0.0009528800000000 ] - [ -0.0004672500000000, -0.0001963200000000, 0.0010049500000000 ] - [ 0.0003880400000000, 0.0000497500000000, 0.0009955300000000 ] - [ -0.0000912800000000, -0.0001511300000000, -0.0001264700000000 ] - [ 0.0001401000000000, -0.0002209200000000, -0.0001953400000000 ] - [ -0.0000480700000000, 0.0001754100000000, -0.0000615700000000 ] - [ -0.0003354300000000, 0.0001695100000000, 0.0005852100000000 ] - [ -0.0001799300000000, 0.0005747200000000, 0.0001314300000000 ] - [ 0.0001819400000000, 0.0005751900000000, 0.0001275400000000 ] - [ -0.0001819400000000, -0.0005751900000000, 0.0001275400000000 ] - [ 0.0001799300000000, -0.0005747200000000, 0.0001314300000000 ] - [ -0.0000024000000000, -0.0006652900000000, -0.0001383500000000 ] - [ -0.0002439400000000, -0.0005883600000000, -0.0002114200000000 ] - [ 0.0002439400000000, 0.0005883600000000, -0.0002114200000000 ] - [ 0.0000024000000000, 0.0006652900000000, -0.0001383500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004957300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004577000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003719800000000 ] - [ 0.0003118500000000, 0.0000583800000000, -0.0008850100000000 ] - [ -0.0004481800000000, 0.0000587400000000, -0.0013889600000000 ] - [ 0.0002167300000000, -0.0000731500000000, -0.0009144100000000 ] - [ -0.0002803500000000, -0.0000704400000000, -0.0008003000000000 ] - [ -0.0003880400000000, -0.0000497500000000, 0.0009955300000000 ] - [ 0.0004672500000000, 0.0001963200000000, 0.0010049500000000 ] - [ -0.0003971000000000, 0.0000463000000000, 0.0009528800000000 ] - [ -0.0000505600000000, -0.0000158500000000, 0.0007970600000000 ] - [ 0.0003354300000000, -0.0001695100000000, 0.0005852100000000 ] - [ 0.0000480700000000, -0.0001754100000000, -0.0000615700000000 ] - [ -0.0001401000000000, 0.0002209200000000, -0.0001953400000000 ] - [ 0.0000912800000000, 0.0001511300000000, -0.0001264700000000 ] - [ -0.0049289700000000, 0.0006958800000000, -0.0035687000000000 ] - [ 0.0006563600000000, 0.0008738900000000, -0.0006896500000000 ] - [ -0.0003754400000000, -0.0007752600000000, -0.0007084900000000 ] - [ 0.0006254100000000, -0.0008519300000000, -0.0007074900000000 ] - [ 0.0006408700000000, -0.0008925600000000, 0.0006888300000000 ] - [ -0.0005255600000000, -0.0008239600000000, 0.0008408800000000 ] - [ 0.0005989600000000, 0.0008864500000000, 0.0006923200000000 ] - [ -0.0005141400000000, 0.0008835200000000, 0.0006420600000000 ] - [ -0.0006254100000000, 0.0008519300000000, -0.0007074900000000 ] - [ 0.0003754400000000, 0.0007752600000000, -0.0007084900000000 ] - [ -0.0006563600000000, -0.0008738900000000, -0.0006896500000000 ] - [ 0.0049289700000000, -0.0006958800000000, -0.0035687000000000 ] - [ 0.0005141400000000, -0.0008835200000000, 0.0006420600000000 ] - [ -0.0005989600000000, -0.0008864500000000, 0.0006923200000000 ] - [ 0.0005255600000000, 0.0008239600000000, 0.0008408800000000 ] - [ -0.0006408700000000, 0.0008925600000000, 0.0006888300000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022209000000000, 0.0001436200000000, 0.0006462300000000 ] - [ -0.0000408700000000, -0.0005525200000000, 0.0002645300000000 ] - [ 0.0007936000000000, 0.0005984700000000, 0.0004715500000000 ] - [ -0.0022480900000000, 0.0017169800000000, -0.0011982800000000 ] - [ -0.0004686300000000, -0.0002177400000000, -0.0000513000000000 ] - [ -0.0011070000000000, -0.0002689100000000, -0.0000191500000000 ] - [ -0.0005656900000000, 0.0002212400000000, -0.0000048900000000 ] - [ -0.0010783700000000, 0.0002717600000000, -0.0000518000000000 ] - [ 0.0048866800000000, 0.0004179500000000, -0.0011160200000000 ] - [ 0.0088120400000000, 0.0043682300000000, 0.0112006100000000 ] - [ -0.0013373600000000, -0.0000252200000000, -0.0000428500000000 ] - [ -0.0013540800000000, 0.0000230700000000, -0.0000506600000000 ] - [ -0.0044238600000000, -0.0097254600000000, -0.0009476800000000 ] - [ -0.0003229100000000, -0.0000331600000000, -0.0000962700000000 ] - [ 0.0008907000000000, -0.0013016100000000, 0.0009752400000000 ] - [ -0.0003269800000000, 0.0000661400000000, -0.0001109100000000 ] - [ 0.0029147300000000, 0.0006657100000000, -0.0004390900000000 ] - [ -0.0005248100000000, 0.0008043300000000, 0.0000930900000000 ] - [ -0.0018672800000000, 0.0113955900000000, 0.0020994200000000 ] - [ -0.0005318400000000, -0.0008054700000000, 0.0000945000000000 ] - [ -0.0004936700000000, -0.0001978200000000, -0.0004783500000000 ] - [ -0.0017034100000000, -0.0006634800000000, 0.0010290800000000 ] - [ -0.0007448700000000, 0.0003012700000000, 0.0005381300000000 ] - [ -0.0015420600000000, 0.0006058400000000, 0.0008732400000000 ] - [ -0.0008356300000000, 0.0005269000000000, 0.0012132900000000 ] - [ -0.0003538400000000, 0.0003332300000000, 0.0000168700000000 ] - [ -0.0025891900000000, -0.0003911500000000, -0.0020774100000000 ] - [ -0.0004240200000000, -0.0002510000000000, 0.0000979500000000 ] - [ -0.0004015900000000, -0.0007144200000000, -0.0001132100000000 ] - [ 0.0008405800000000, -0.0009960500000000, -0.0003353500000000 ] - [ -0.0004010200000000, 0.0007024000000000, -0.0001082300000000 ] - [ 0.0007243900000000, 0.0010497700000000, -0.0000801800000000 ] - [ -0.0002119000000000, 0.0001291500000000, 0.0000886700000000 ] - [ 0.0002607600000000, 0.0001976800000000, 0.0001299900000000 ] - [ -0.0002130700000000, -0.0001397100000000, 0.0000926100000000 ] - [ 0.0007224400000000, 0.0005082600000000, -0.0001999100000000 ] - [ 0.0000460000000000, -0.0004749300000000, 0.0002023700000000 ] - [ -0.0004253800000000, -0.0004520000000000, 0.0003536100000000 ] - [ 0.0000664300000000, 0.0004523200000000, 0.0002042600000000 ] - [ -0.0001779400000000, 0.0007180100000000, 0.0001155900000000 ] - [ -0.0012724400000000, 0.0005028900000000, -0.0007578600000000 ] - [ 0.0008898900000000, 0.0003303600000000, -0.0006644800000000 ] - [ -0.0012385900000000, -0.0004940900000000, -0.0007237700000000 ] - [ 0.0001635800000000, -0.0004423400000000, -0.0001158600000000 ] - [ 0.0008165700000000, -0.0000620700000000, 0.0004733500000000 ] - [ 0.0016180600000000, 0.0024761500000000, 0.0000549000000000 ] - [ 0.0017588100000000, 0.0007786800000000, -0.0000494600000000 ] - [ 0.0010544300000000, -0.0011074900000000, 0.0000044200000000 ] - [ 0.0019659300000000, -0.0018599600000000, -0.0014030500000000 ] - [ 0.0008626800000000, 0.0000430700000000, -0.0002669300000000 ] - [ 0.0014601400000000, 0.0012966000000000, 0.0005615600000000 ] - [ 0.0011361200000000, -0.0010951700000000, -0.0000351100000000 ] - [ -0.0007076600000000, 0.0012538300000000, -0.0004318400000000 ] - [ -0.0016217100000000, -0.0029706600000000, -0.0005831200000000 ] - [ -0.0015960200000000, 0.0027878600000000, 0.0000974600000000 ] - [ -0.0008642100000000, -0.0014947300000000, 0.0006018500000000 ] - [ -0.3747000500000000, 0.0008626500000000, 0.4210504800000000 ] - [ -0.0019054000000000, -0.0001955000000000, -0.0022179800000000 ] - [ -0.0009327300000000, 0.0007687600000000, -0.0013028500000000 ] - [ -0.0012943500000000, -0.0004680400000000, -0.0022641000000000 ] - [ -0.0014276100000000, 0.0005275800000000, 0.0010105900000000 ] - [ -0.0026184200000000, -0.0004480400000000, 0.0005404200000000 ] - [ 0.0135361800000000, -0.0002365400000000, -0.0563208700000000 ] - [ -0.0011371600000000, 0.0001152800000000, -0.0003627600000000 ] - [ 0.0017944800000000, -0.0002413000000000, 0.0024636300000000 ] - [ 0.3522700800000000, -0.0008818200000000, -0.3759294900000000 ] - [ 0.0021710000000000, 0.0003015700000000, 0.0019157700000000 ] - [ -0.0004153400000000, 0.0003922500000000, 0.0008577800000000 ] - [ 0.0003231700000000, 0.0011293200000000, 0.0000574800000000 ] - [ 0.0003900500000000, 0.0012874600000000, 0.0004476700000000 ] - [ 0.0004933100000000, -0.0001352900000000, 0.0001392000000000 ] - [ -0.0002034700000000, -0.0005452800000000, 0.0002443200000000 ] - [ 0.0009543200000000, -0.0012440500000000, -0.0000652500000000 ] - [ -0.0002460300000000, -0.0004250600000000, -0.0000315400000000 ] - [ 0.0006985400000000, 0.0003958800000000, -0.0001218600000000 ] - [ 0.0003715600000000, -0.0001585700000000, -0.0001372400000000 ] - [ 0.0003509100000000, -0.0005148200000000, -0.0004502800000000 ] - [ -0.0005229100000000, -0.0007783200000000, -0.0003531000000000 ] - [ -0.0006191100000000, 0.0010684100000000, 0.0005349700000000 ] - [ 0.0000057000000000, -0.0000109800000000, 0.0005394900000000 ] - [ 0.0010658500000000, -0.0000260300000000, -0.0014560400000000 ] - [ 0.0005102500000000, 0.0001732200000000, -0.0002410500000000 ] - [ 0.0010641800000000, 0.0000308900000000, -0.0014501100000000 ] - [ 0.0005089600000000, -0.0001732900000000, -0.0002442700000000 ] - [ 0.0003601500000000, -0.0000986100000000, 0.0003500100000000 ] - [ 0.0012063000000000, 0.0000796000000000, 0.0015599600000000 ] - [ 0.0003675100000000, 0.0001033700000000, 0.0003469000000000 ] - [ 0.0012109700000000, -0.0000888700000000, 0.0015659700000000 ] - [ -0.0009375700000000, -0.0001769300000000, -0.0012851300000000 ] - [ -0.0007963100000000, -0.0001787100000000, 0.0010878200000000 ] - [ -0.0009145400000000, 0.0001757800000000, -0.0012617200000000 ] - [ -0.0007932000000000, 0.0001804200000000, 0.0010806200000000 ] - [ 0.0009958300000000, 0.0068580300000000, 0.0010440800000000 ] - [ -0.0008455500000000, 0.0023008600000000, -0.0017788300000000 ] - [ 0.0026602300000000, -0.0004510400000000, -0.0012104300000000 ] - [ -0.0005815500000000, -0.0016260900000000, -0.0004001300000000 ] - [ -0.0033617600000000, -0.0008144200000000, -0.0004422600000000 ] - [ -0.0015161200000000, -0.0005943100000000, 0.0007644500000000 ] - [ 0.0040715200000000, -0.0141892700000000, 0.0020661900000000 ] - [ -0.0007241900000000, -0.0009959500000000, 0.0001442600000000 ] - [ 0.0001818700000000, 0.0010439600000000, -0.0005797800000000 ] - [ 0.0018951400000000, 0.0008783800000000, -0.0009835000000000 ] - [ 0.0001734700000000, -0.0010294300000000, -0.0005881800000000 ] - [ 0.0017894200000000, -0.0008679100000000, -0.0008702000000000 ] - [ 0.0015143500000000, -0.0007841500000000, 0.0008232100000000 ] - [ 0.0005570700000000, -0.0009306400000000, 0.0004659900000000 ] - [ 0.0014903800000000, 0.0007949600000000, 0.0007973300000000 ] - [ 0.0006211400000000, 0.0008904600000000, 0.0004089900000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018196700000000, -0.0002805000000000, -0.0007483000000000 ] - [ -0.0005394900000000, 0.0005511000000000, -0.0002646100000000 ] - [ -0.0002114000000000, -0.0005962600000000, -0.0004691800000000 ] - [ 0.0016688000000000, -0.0017190400000000, 0.0011941200000000 ] - [ 0.0010458600000000, 0.0002172100000000, 0.0000513100000000 ] - [ 0.0005262600000000, 0.0002669200000000, 0.0000200100000000 ] - [ 0.0011425400000000, -0.0002211900000000, 0.0000051500000000 ] - [ 0.0004987000000000, -0.0002697200000000, 0.0000505900000000 ] - [ -0.0048801900000000, -0.0004152100000000, 0.0011137700000000 ] - [ -0.0088124700000000, -0.0043141800000000, -0.0111653700000000 ] - [ 0.0013351000000000, 0.0000235200000000, 0.0000432800000000 ] - [ 0.0013528900000000, -0.0000207200000000, 0.0000500200000000 ] - [ 0.0041987400000000, 0.0088467200000000, 0.0007310400000000 ] - [ 0.0005192200000000, -0.0008156500000000, -0.0001027500000000 ] - [ -0.0010835900000000, 0.0021461400000000, -0.0011554300000000 ] - [ 0.0005232100000000, 0.0007823800000000, -0.0000881100000000 ] - [ -0.0026977300000000, 0.0001762700000000, 0.0006483000000000 ] - [ 0.0003262600000000, 0.0000457000000000, 0.0001058900000000 ] - [ 0.0020520000000000, -0.0122320500000000, -0.0018889000000000 ] - [ 0.0003335400000000, -0.0000450000000000, 0.0001048700000000 ] - [ 0.0017708700000000, -0.0007419900000000, 0.0013967700000000 ] - [ 0.0004246900000000, -0.0002792700000000, -0.0001097300000000 ] - [ 0.0020248200000000, 0.0006381700000000, 0.0003797600000000 ] - [ 0.0002640300000000, 0.0003365000000000, 0.0000456900000000 ] - [ -0.0004501100000000, 0.0004167300000000, -0.0021041600000000 ] - [ 0.0016291100000000, 0.0006084000000000, -0.0009352200000000 ] - [ 0.0013091200000000, -0.0005586800000000, 0.0011498500000000 ] - [ 0.0016936700000000, -0.0006893800000000, -0.0010111800000000 ] - [ 0.0002041300000000, -0.0001347100000000, -0.0000859800000000 ] - [ -0.0006408900000000, 0.0001433800000000, 0.0001341000000000 ] - [ 0.0002040300000000, 0.0001448400000000, -0.0000906700000000 ] - [ -0.0005261100000000, -0.0001989300000000, -0.0001187000000000 ] - [ 0.0004087900000000, 0.0007204300000000, 0.0001107700000000 ] - [ -0.0004575600000000, 0.0006507000000000, 0.0000697300000000 ] - [ 0.0004093200000000, -0.0007082200000000, 0.0001067600000000 ] - [ -0.0009180900000000, -0.0013548500000000, 0.0003987600000000 ] - [ 0.0012299000000000, -0.0004671700000000, 0.0007154900000000 ] - [ -0.0008514600000000, -0.0004899700000000, 0.0005654300000000 ] - [ 0.0012085400000000, 0.0004901000000000, 0.0007131100000000 ] - [ -0.0010980200000000, 0.0002245900000000, 0.0008026200000000 ] - [ -0.0000063100000000, 0.0004396400000000, -0.0001616400000000 ] - [ 0.0003855700000000, 0.0006113400000000, -0.0002530900000000 ] - [ -0.0000393200000000, -0.0004482000000000, -0.0001946900000000 ] - [ 0.0011095400000000, -0.0004998200000000, -0.0007994600000000 ] - [ -0.0011763200000000, 0.0012303300000000, -0.0002127900000000 ] - [ -0.0012574200000000, -0.0013076400000000, 0.0002054600000000 ] - [ -0.0021127400000000, -0.0019391900000000, 0.0003136600000000 ] - [ -0.0006940600000000, -0.0000595100000000, 0.0002557400000000 ] - [ -0.0015940100000000, 0.0006788600000000, 0.0011352300000000 ] - [ -0.0012220500000000, -0.0012079400000000, 0.0000053300000000 ] - [ -0.0010997900000000, -0.0001294200000000, -0.0008202300000000 ] - [ -0.0014845100000000, 0.0022404400000000, -0.0002246000000000 ] - [ 0.0007103800000000, -0.0012568400000000, -0.0005636200000000 ] - [ 0.0016169400000000, 0.0029635600000000, -0.0004113900000000 ] - [ 0.0015815400000000, -0.0027560200000000, 0.0008932100000000 ] - [ 0.0008583700000000, 0.0014838300000000, 0.0003943300000000 ] - [ 0.3661458600000000, -0.0008958600000000, -0.4005594000000000 ] - [ 0.0012009900000000, 0.0002738000000000, 0.0004088600000000 ] - [ 0.0016333100000000, -0.0008446400000000, -0.0005109400000000 ] - [ 0.0006068000000000, 0.0003923600000000, 0.0004699300000000 ] - [ 0.0007321200000000, -0.0006039200000000, 0.0007911800000000 ] - [ 0.0033145200000000, 0.0003562600000000, 0.0012756600000000 ] - [ -0.0144736900000000, 0.0002821500000000, 0.0570270500000000 ] - [ 0.0018332000000000, -0.0000345700000000, 0.0021645800000000 ] - [ -0.0017896800000000, -0.0001156600000000, -0.0024567300000000 ] - [ -0.3426023300000000, 0.0006548400000000, 0.3547789700000000 ] - [ -0.0021871800000000, 0.0000510600000000, -0.0019378700000000 ] - [ 0.0004084700000000, -0.0000301100000000, -0.0008508800000000 ] - [ -0.0006819300000000, 0.0000385600000000, 0.0002043300000000 ] - [ -0.0000337200000000, -0.0001208700000000, -0.0001882700000000 ] - [ -0.0008530000000000, -0.0010325600000000, 0.0001219200000000 ] - [ 0.0005609900000000, -0.0006215300000000, 0.0000165300000000 ] - [ -0.0005945700000000, 0.0000752400000000, -0.0001948900000000 ] - [ -0.0001113700000000, -0.0007426800000000, -0.0002286800000000 ] - [ -0.0003369300000000, 0.0007757100000000, -0.0001383100000000 ] - [ -0.0007273100000000, 0.0013221000000000, -0.0001241100000000 ] - [ -0.0003550000000000, 0.0005217400000000, -0.0005450500000000 ] - [ 0.0005324900000000, 0.0007935100000000, -0.0006425000000000 ] - [ 0.0006202400000000, -0.0010702600000000, 0.0004603800000000 ] - [ -0.0000109600000000, 0.0000022700000000, 0.0004562800000000 ] - [ -0.0003633400000000, 0.0001057500000000, -0.0003506900000000 ] - [ -0.0012069500000000, -0.0000915400000000, -0.0015605200000000 ] - [ -0.0003630100000000, -0.0001106600000000, -0.0003553000000000 ] - [ -0.0012065700000000, 0.0000913900000000, -0.0015581800000000 ] - [ -0.0010577900000000, 0.0000197900000000, 0.0014525300000000 ] - [ -0.0005046100000000, -0.0001615700000000, 0.0002456200000000 ] - [ -0.0010642200000000, -0.0000235900000000, 0.0014551100000000 ] - [ -0.0005090800000000, 0.0001696800000000, 0.0002403300000000 ] - [ 0.0009316700000000, -0.0001780900000000, 0.0012771800000000 ] - [ 0.0007930100000000, -0.0001774300000000, -0.0010830600000000 ] - [ 0.0009140200000000, 0.0001784900000000, 0.0012606300000000 ] - [ 0.0007910600000000, 0.0001761000000000, -0.0010771100000000 ] - [ -0.0022717000000000, -0.0050344600000000, -0.0024124500000000 ] - [ 0.0021207800000000, -0.0005030300000000, 0.0004029100000000 ] - [ -0.0038587000000000, -0.0013422300000000, -0.0001423700000000 ] - [ 0.0018643400000000, -0.0001745500000000, -0.0009782100000000 ] - [ 0.0046027200000000, -0.0009876700000000, 0.0017822900000000 ] - [ 0.0002292500000000, -0.0012094500000000, 0.0006126700000000 ] - [ -0.0027922700000000, 0.0160985500000000, -0.0006946100000000 ] - [ -0.0005588700000000, 0.0027943900000000, 0.0012351400000000 ] - [ -0.0014682700000000, 0.0007587900000000, -0.0007972500000000 ] - [ -0.0006065900000000, 0.0009174600000000, -0.0003935100000000 ] - [ -0.0014664200000000, -0.0007797400000000, -0.0007937500000000 ] - [ -0.0005019500000000, -0.0009276900000000, -0.0005068000000000 ] - [ -0.0002274800000000, -0.0010097500000000, 0.0005524100000000 ] - [ -0.0018383500000000, -0.0008643200000000, 0.0009101100000000 ] - [ -0.0002005500000000, 0.0010098900000000, 0.0005825200000000 ] - [ -0.0019046000000000, 0.0009080100000000, 0.0009659700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010741400000000, 0.0017872300000000, 0.0003471600000000 ] - [ -0.0004896500000000, -0.0001047200000000, -0.0000737200000000 ] - [ 0.0007458600000000, -0.0007605800000000, -0.0004395000000000 ] - [ -0.0001012700000000, 0.0001470700000000, -0.0002009800000000 ] - [ 0.0003839900000000, -0.0000218700000000, -0.0000018600000000 ] - [ -0.0003026200000000, 0.0002380200000000, 0.0000415600000000 ] - [ 0.0003970700000000, 0.0000226000000000, -0.0000018300000000 ] - [ -0.0000641500000000, -0.0002469600000000, 0.0000299500000000 ] - [ -0.0027298800000000, -0.0024259500000000, 0.0007979400000000 ] - [ 0.0003751200000000, 0.0036196300000000, 0.0012148800000000 ] - [ 0.0001788900000000, 0.0001171200000000, 0.0000202800000000 ] - [ 0.0001598400000000, -0.0001121400000000, 0.0000199500000000 ] - [ 0.0006497000000000, 0.0009150200000000, 0.0002289700000000 ] - [ 0.0001543100000000, -0.0004812700000000, -0.0001026600000000 ] - [ -0.0010299400000000, 0.0010620000000000, -0.0004378300000000 ] - [ 0.0001526800000000, 0.0004692000000000, -0.0001003200000000 ] - [ 0.0002467500000000, 0.0011675200000000, 0.0000647100000000 ] - [ -0.0000143400000000, 0.0003357400000000, 0.0001001000000000 ] - [ 0.0074086400000000, -0.0096591500000000, -0.0007362600000000 ] - [ 0.0000000400000000, -0.0003719800000000, 0.0001165300000000 ] - [ 0.0007424000000000, -0.0006903700000000, 0.0006992600000000 ] - [ -0.0005338900000000, -0.0004605700000000, 0.0004052400000000 ] - [ 0.0008287500000000, 0.0001173100000000, 0.0005508700000000 ] - [ -0.0005484900000000, 0.0004649000000000, 0.0004217300000000 ] - [ -0.0009327800000000, 0.0008807700000000, -0.0005474700000000 ] - [ 0.0010052500000000, 0.0005702300000000, -0.0006934200000000 ] - [ 0.0019891500000000, 0.0009855300000000, 0.0016753200000000 ] - [ 0.0008291100000000, -0.0005416700000000, -0.0005334300000000 ] - [ -0.0000986700000000, -0.0004037200000000, -0.0000859600000000 ] - [ 0.0004435900000000, -0.0012578900000000, -0.0003209500000000 ] - [ -0.0000932000000000, 0.0004262600000000, -0.0000963700000000 ] - [ -0.0004098700000000, -0.0005340100000000, -0.0000565100000000 ] - [ 0.0001372100000000, 0.0004652500000000, 0.0000995800000000 ] - [ 0.0003194900000000, -0.0004104200000000, 0.0001616000000000 ] - [ 0.0001364800000000, -0.0004543900000000, 0.0000969800000000 ] - [ -0.0000670500000000, -0.0008446600000000, 0.0000134500000000 ] - [ 0.0006150300000000, -0.0004374200000000, 0.0004650300000000 ] - [ -0.0016276700000000, -0.0002186300000000, 0.0009594500000000 ] - [ 0.0005110900000000, 0.0004100200000000, 0.0003619100000000 ] - [ -0.0004966400000000, 0.0000191700000000, 0.0004772400000000 ] - [ -0.0005251400000000, 0.0004524600000000, -0.0003975800000000 ] - [ 0.0007038900000000, 0.0005148500000000, -0.0004763400000000 ] - [ -0.0005459200000000, -0.0004564300000000, -0.0004159800000000 ] - [ 0.0008997300000000, -0.0005277400000000, -0.0005882500000000 ] - [ -0.0002448500000000, 0.0006536200000000, 0.0000522300000000 ] - [ 0.0000458900000000, 0.0004046000000000, 0.0001510300000000 ] - [ -0.0003839200000000, -0.0006884800000000, 0.0001022700000000 ] - [ 0.0000970000000000, -0.0005533300000000, 0.0001562700000000 ] - [ 0.0000114700000000, -0.0008338500000000, -0.0000331500000000 ] - [ -0.0009661500000000, -0.0023254000000000, 0.0000909400000000 ] - [ -0.0016722100000000, -0.0005823300000000, -0.0009680000000000 ] - [ -0.0001234600000000, 0.0002538300000000, -0.0000831100000000 ] - [ 0.0000501200000000, -0.0000853300000000, -0.0005234500000000 ] - [ 0.0001677800000000, 0.0003038600000000, -0.0005116000000000 ] - [ 0.0000505300000000, 0.0000482600000000, 0.0004381300000000 ] - [ 0.0012995400000000, 0.0024271700000000, 0.0002551300000000 ] - [ 0.0033395400000000, -0.0554788900000000, 0.0026266100000000 ] - [ -0.0001082100000000, 0.0002648300000000, -0.0007698400000000 ] - [ -0.0004616500000000, -0.0009880300000000, 0.0002144900000000 ] - [ -0.0007692000000000, 0.0023707000000000, 0.0009571100000000 ] - [ 0.0002250100000000, 0.0017428500000000, 0.0034141900000000 ] - [ 0.0007628800000000, 0.0000095700000000, 0.0011789700000000 ] - [ -0.0000538500000000, -0.0312156400000000, -0.0002147900000000 ] - [ 0.0004301700000000, 0.0008610900000000, 0.0011361800000000 ] - [ -0.0002043800000000, -0.0000011100000000, -0.0002183300000000 ] - [ -0.0024448000000000, 0.0683467200000000, -0.0015394000000000 ] - [ -0.0021358100000000, 0.0012123300000000, -0.0016914500000000 ] - [ 0.0027514100000000, 0.0006666900000000, -0.0027728100000000 ] - [ -0.0003317300000000, 0.0011203500000000, 0.0000832700000000 ] - [ 0.0010395100000000, 0.0011825600000000, -0.0000043700000000 ] - [ 0.0002147100000000, 0.0003409400000000, 0.0001568300000000 ] - [ 0.0000374300000000, -0.0001771400000000, 0.0001503300000000 ] - [ 0.0000107100000000, -0.0003308400000000, -0.0001499400000000 ] - [ -0.0002718700000000, -0.0006483400000000, -0.0001145300000000 ] - [ 0.0000960500000000, 0.0005257900000000, -0.0001464000000000 ] - [ -0.0004303100000000, 0.0007432200000000, -0.0000895700000000 ] - [ 0.0003245000000000, -0.0004974500000000, -0.0005127200000000 ] - [ -0.0006857000000000, -0.0012177900000000, -0.0005287400000000 ] - [ 0.0001959200000000, -0.0003731700000000, 0.0005037500000000 ] - [ 0.0000856800000000, 0.0001277200000000, 0.0005006000000000 ] - [ 0.0002813900000000, 0.0000539700000000, -0.0008566900000000 ] - [ -0.0004840800000000, 0.0000028900000000, -0.0009990400000000 ] - [ 0.0002756600000000, -0.0000582800000000, -0.0008553100000000 ] - [ -0.0004837300000000, 0.0000039200000000, -0.0009950200000000 ] - [ -0.0004099500000000, -0.0000623800000000, 0.0009615400000000 ] - [ 0.0002260100000000, -0.0000502000000000, 0.0007984800000000 ] - [ -0.0004134300000000, 0.0000567100000000, 0.0009591900000000 ] - [ 0.0002164300000000, 0.0000531500000000, 0.0007924700000000 ] - [ 0.0001346700000000, -0.0001804100000000, 0.0001915000000000 ] - [ 0.0000840600000000, -0.0001726800000000, -0.0001098800000000 ] - [ 0.0001438200000000, 0.0001806900000000, 0.0001939000000000 ] - [ 0.0000765500000000, 0.0001714200000000, -0.0001049800000000 ] - [ -0.0010220600000000, -0.0005170500000000, -0.0009790500000000 ] - [ 0.0021524000000000, 0.0028615200000000, -0.0018202300000000 ] - [ -0.0009950700000000, -0.0015816900000000, -0.0006178200000000 ] - [ 0.0009168000000000, 0.0004249600000000, -0.0009410100000000 ] - [ 0.0008323400000000, -0.0026568300000000, 0.0006147900000000 ] - [ -0.0006063200000000, -0.0000977500000000, 0.0007837600000000 ] - [ -0.0090305400000000, 0.0191049800000000, -0.0020769200000000 ] - [ -0.0012724200000000, 0.0010864200000000, 0.0004958300000000 ] - [ -0.0006454900000000, 0.0008286500000000, -0.0006996700000000 ] - [ 0.0005020700000000, 0.0009187000000000, -0.0006574300000000 ] - [ -0.0005830400000000, -0.0008380200000000, -0.0006241600000000 ] - [ 0.0005125200000000, -0.0009163300000000, -0.0006716200000000 ] - [ 0.0005042400000000, -0.0008864800000000, 0.0006558200000000 ] - [ -0.0009773000000000, -0.0009432700000000, 0.0008222300000000 ] - [ 0.0005184400000000, 0.0008864600000000, 0.0006729000000000 ] - [ -0.0008787400000000, 0.0009519500000000, 0.0007078700000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005355600000000, -0.0017964300000000, -0.0003668500000000 ] - [ -0.0000919100000000, 0.0001105200000000, 0.0000703700000000 ] - [ -0.0001680600000000, 0.0007571300000000, 0.0004345500000000 ] - [ -0.0004589500000000, -0.0001685100000000, 0.0002167300000000 ] - [ 0.0001996100000000, 0.0000237100000000, 0.0000024100000000 ] - [ -0.0002696800000000, -0.0002374600000000, -0.0000409900000000 ] - [ 0.0001870900000000, -0.0000251000000000, 0.0000020100000000 ] - [ -0.0005062600000000, 0.0002456000000000, -0.0000300100000000 ] - [ 0.0026785700000000, 0.0024163700000000, -0.0007838100000000 ] - [ -0.0003714800000000, -0.0037265100000000, -0.0012107100000000 ] - [ -0.0001683000000000, -0.0001186600000000, -0.0000201700000000 ] - [ -0.0001476800000000, 0.0001135100000000, -0.0000198300000000 ] - [ -0.0008138100000000, -0.0016859400000000, -0.0004368000000000 ] - [ 0.0000463100000000, -0.0003731700000000, -0.0000966100000000 ] - [ 0.0008152100000000, -0.0002084400000000, 0.0002231600000000 ] - [ 0.0000477600000000, 0.0003834100000000, -0.0000986500000000 ] - [ -0.0000682200000000, -0.0003089000000000, 0.0001401500000000 ] - [ -0.0001795100000000, 0.0005117600000000, 0.0000992700000000 ] - [ -0.0071373900000000, 0.0088261000000000, 0.0008628000000000 ] - [ -0.0001939200000000, -0.0004766200000000, 0.0000829300000000 ] - [ 0.0005478000000000, -0.0002544600000000, 0.0002326300000000 ] - [ -0.0007349400000000, -0.0004801600000000, 0.0005091500000000 ] - [ 0.0004558700000000, 0.0008251200000000, 0.0003602000000000 ] - [ -0.0007218900000000, 0.0004756100000000, 0.0004942900000000 ] - [ -0.0003453800000000, 0.0000610700000000, -0.0003858900000000 ] - [ 0.0002802400000000, 0.0003723700000000, -0.0002298500000000 ] - [ -0.0032514800000000, -0.0019045400000000, -0.0025789400000000 ] - [ 0.0004546100000000, -0.0004015200000000, -0.0003882600000000 ] - [ -0.0000954000000000, -0.0004436300000000, -0.0001132200000000 ] - [ -0.0002492200000000, 0.0004116700000000, 0.0001216900000000 ] - [ -0.0001009700000000, 0.0004201300000000, -0.0001029000000000 ] - [ 0.0006056600000000, 0.0013847500000000, -0.0001434200000000 ] - [ 0.0000623500000000, 0.0003873100000000, 0.0000999300000000 ] - [ -0.0005242900000000, 0.0012686400000000, 0.0000360400000000 ] - [ 0.0000629800000000, -0.0003979700000000, 0.0001025700000000 ] - [ -0.0001384700000000, -0.0000121000000000, 0.0001897100000000 ] - [ 0.0006673400000000, -0.0005047300000000, 0.0004561700000000 ] - [ 0.0003525000000000, -0.0007272400000000, -0.0000397900000000 ] - [ 0.0007718000000000, 0.0005318000000000, 0.0005593700000000 ] - [ -0.0007813900000000, 0.0009179500000000, 0.0004440400000000 ] - [ -0.0007478700000000, 0.0004892000000000, -0.0005193600000000 ] - [ 0.0005675700000000, 0.0004278600000000, -0.0004382600000000 ] - [ -0.0007283300000000, -0.0004856800000000, -0.0005018200000000 ] - [ 0.0003792200000000, -0.0004133300000000, -0.0003328300000000 ] - [ -0.0001219900000000, 0.0005143000000000, 0.0002028200000000 ] - [ 0.0002956900000000, 0.0007364800000000, 0.0001089500000000 ] - [ 0.0000148100000000, -0.0004806400000000, 0.0001644300000000 ] - [ 0.0002522600000000, -0.0006025700000000, 0.0001043000000000 ] - [ 0.0003461100000000, -0.0003260800000000, -0.0002229000000000 ] - [ 0.0006004200000000, 0.0011542900000000, -0.0003496000000000 ] - [ 0.0020118400000000, 0.0017312400000000, 0.0006985600000000 ] - [ -0.0002365200000000, 0.0009059400000000, -0.0001766800000000 ] - [ -0.0000476000000000, 0.0000798400000000, -0.0004736400000000 ] - [ -0.0001499900000000, -0.0002733200000000, -0.0004819600000000 ] - [ -0.0000462100000000, -0.0000522500000000, 0.0005591700000000 ] - [ -0.0012945000000000, -0.0024147600000000, 0.0007384200000000 ] - [ 0.0015699800000000, 0.0552886600000000, -0.0096563600000000 ] - [ -0.0005758200000000, -0.0001838800000000, -0.0010266900000000 ] - [ 0.0011514400000000, 0.0008845300000000, -0.0019986600000000 ] - [ 0.0000940700000000, -0.0025076400000000, -0.0027801200000000 ] - [ -0.0009059000000000, -0.0017954500000000, -0.0015721600000000 ] - [ -0.0000445200000000, -0.0000893000000000, 0.0006264600000000 ] - [ -0.0005720200000000, 0.0312847300000000, 0.0019170500000000 ] - [ 0.0002792000000000, -0.0007798500000000, 0.0006820000000000 ] - [ 0.0001854400000000, -0.0003535300000000, 0.0001923700000000 ] - [ -0.0017547700000000, -0.0686525700000000, 0.0069531400000000 ] - [ 0.0021635700000000, -0.0009198000000000, 0.0016816100000000 ] - [ -0.0027090000000000, -0.0002940700000000, 0.0027424300000000 ] - [ -0.0000287200000000, 0.0000413700000000, 0.0001767500000000 ] - [ -0.0006896000000000, -0.0000280500000000, 0.0002635600000000 ] - [ -0.0005751600000000, -0.0015064400000000, 0.0001026200000000 ] - [ 0.0003162000000000, -0.0009813100000000, 0.0001093400000000 ] - [ 0.0003361500000000, -0.0008229100000000, -0.0001102500000000 ] - [ -0.0000802000000000, -0.0005144400000000, -0.0001464800000000 ] - [ 0.0002583000000000, 0.0006425200000000, -0.0001127400000000 ] - [ 0.0000750000000000, 0.0004197600000000, -0.0001708200000000 ] - [ -0.0003261500000000, 0.0004997500000000, -0.0004834500000000 ] - [ 0.0006979400000000, 0.0012359400000000, -0.0004677800000000 ] - [ -0.0001841200000000, 0.0003547900000000, 0.0004918000000000 ] - [ -0.0000927900000000, -0.0001392600000000, 0.0004951500000000 ] - [ 0.0004116300000000, 0.0000276700000000, -0.0009451700000000 ] - [ -0.0002181800000000, 0.0000788300000000, -0.0008102600000000 ] - [ 0.0004152600000000, -0.0000245300000000, -0.0009442500000000 ] - [ -0.0002181100000000, -0.0000869500000000, -0.0008139300000000 ] - [ -0.0002897300000000, -0.0000179700000000, 0.0008454300000000 ] - [ 0.0004650300000000, -0.0000347900000000, 0.0010014500000000 ] - [ -0.0002861800000000, 0.0000241600000000, 0.0008484100000000 ] - [ 0.0004727900000000, 0.0000308300000000, 0.0010055300000000 ] - [ -0.0001274800000000, -0.0001728800000000, -0.0001826000000000 ] - [ -0.0000759800000000, -0.0001822400000000, 0.0001002500000000 ] - [ -0.0001317300000000, 0.0001718500000000, -0.0001785900000000 ] - [ -0.0000682300000000, 0.0001830400000000, 0.0000948800000000 ] - [ -0.0002758100000000, 0.0022610400000000, -0.0004096700000000 ] - [ -0.0008833300000000, -0.0010844600000000, 0.0004632800000000 ] - [ -0.0002772100000000, -0.0002127200000000, -0.0007347200000000 ] - [ 0.0003679500000000, -0.0022138700000000, -0.0004382900000000 ] - [ 0.0004731100000000, 0.0008625100000000, 0.0007637700000000 ] - [ -0.0006613700000000, -0.0017107600000000, 0.0005925900000000 ] - [ 0.0100666900000000, -0.0168915100000000, 0.0034184800000000 ] - [ -0.0000040000000000, 0.0007310600000000, 0.0008910400000000 ] - [ -0.0006433800000000, 0.0009683300000000, -0.0006790000000000 ] - [ 0.0007661600000000, 0.0008700800000000, -0.0007159500000000 ] - [ -0.0007102200000000, -0.0009692600000000, -0.0007596100000000 ] - [ 0.0007607000000000, -0.0008766800000000, -0.0007040800000000 ] - [ 0.0007677600000000, -0.0009050700000000, 0.0007179700000000 ] - [ -0.0003118200000000, -0.0008461300000000, 0.0005553800000000 ] - [ 0.0007595100000000, 0.0009150900000000, 0.0007056200000000 ] - [ -0.0004088400000000, 0.0008388600000000, 0.0006702200000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0031540500000000, 0.0016618000000000, 0.0009550700000000 ] - [ -0.0007272900000000, 0.0005195300000000, -0.0004269000000000 ] - [ 0.0002158100000000, -0.0004200000000000, -0.0002333300000000 ] - [ 0.0018939900000000, -0.0023068600000000, 0.0020800000000000 ] - [ 0.0008892300000000, 0.0002242600000000, 0.0000514500000000 ] - [ 0.0003485900000000, 0.0001358500000000, 0.0000045900000000 ] - [ 0.0009139000000000, -0.0002243500000000, 0.0000001500000000 ] - [ 0.0003108300000000, -0.0001363300000000, 0.0000285600000000 ] - [ -0.0040865800000000, -0.0000464700000000, 0.0010682900000000 ] - [ -0.0051263800000000, -0.0041149600000000, -0.0110072200000000 ] - [ 0.0010208800000000, -0.0000379800000000, 0.0000323000000000 ] - [ 0.0010392800000000, 0.0000463700000000, 0.0000377000000000 ] - [ 0.0048690900000000, 0.0120831300000000, 0.0002520900000000 ] - [ 0.0004331100000000, -0.0007267900000000, -0.0000984600000000 ] - [ -0.0033023800000000, -0.0007527600000000, -0.0012473800000000 ] - [ 0.0004261400000000, 0.0007087400000000, -0.0000904700000000 ] - [ -0.0018947800000000, 0.0001028500000000, -0.0007129000000000 ] - [ 0.0002196100000000, 0.0001491700000000, 0.0001052100000000 ] - [ 0.0048109800000000, -0.0082050100000000, 0.0034138900000000 ] - [ 0.0002204900000000, -0.0001339800000000, 0.0000976700000000 ] - [ 0.0022071500000000, -0.0007535600000000, 0.0019283800000000 ] - [ 0.0002161500000000, -0.0002791100000000, -0.0000082900000000 ] - [ 0.0009809500000000, 0.0005341600000000, -0.0022376500000000 ] - [ 0.0001058300000000, 0.0003679300000000, 0.0001133700000000 ] - [ 0.0007437000000000, 0.0003920500000000, -0.0013988500000000 ] - [ 0.0013351900000000, 0.0005711200000000, -0.0007875100000000 ] - [ 0.0004225700000000, 0.0001772900000000, 0.0005091100000000 ] - [ 0.0014061500000000, -0.0006081500000000, -0.0008657900000000 ] - [ 0.0001458900000000, -0.0002010500000000, -0.0000950100000000 ] - [ -0.0005227200000000, 0.0003139200000000, 0.0001537700000000 ] - [ 0.0001446400000000, 0.0001906700000000, -0.0000915900000000 ] - [ -0.0000620200000000, 0.0004051200000000, -0.0001530700000000 ] - [ 0.0003292900000000, 0.0006393800000000, 0.0001075800000000 ] - [ -0.0007506200000000, 0.0011121000000000, 0.0000412000000000 ] - [ 0.0003279600000000, -0.0006406900000000, 0.0001097200000000 ] - [ -0.0009042000000000, -0.0010041900000000, 0.0004333300000000 ] - [ 0.0011196800000000, -0.0005000900000000, 0.0006765200000000 ] - [ -0.0001270500000000, -0.0005478100000000, 0.0001322900000000 ] - [ 0.0011450500000000, 0.0005040400000000, 0.0006998300000000 ] - [ -0.0007188500000000, 0.0003172700000000, 0.0005615800000000 ] - [ -0.0002169800000000, 0.0004643200000000, -0.0002748200000000 ] - [ 0.0001957000000000, 0.0006600600000000, -0.0001295500000000 ] - [ -0.0002003400000000, -0.0004757200000000, -0.0002690700000000 ] - [ 0.0006263700000000, -0.0003301000000000, -0.0005076600000000 ] - [ -0.0011612200000000, 0.0011524800000000, -0.0004722600000000 ] - [ -0.0008821500000000, -0.0008093500000000, -0.0000099400000000 ] - [ -0.0012983900000000, -0.0015387300000000, 0.0014822000000000 ] - [ -0.0005960500000000, -0.0000815900000000, 0.0002390700000000 ] - [ -0.0010876100000000, 0.0002075300000000, 0.0002234900000000 ] - [ -0.0009323600000000, -0.0012015000000000, -0.0000136500000000 ] - [ -0.0007616200000000, -0.0000575400000000, -0.0004997500000000 ] - [ -0.0011482400000000, 0.0017894300000000, -0.0001049800000000 ] - [ 0.0006097700000000, -0.0011312500000000, -0.0005966200000000 ] - [ 0.0013183900000000, 0.0022726900000000, -0.0000271400000000 ] - [ 0.0010770500000000, -0.0019203500000000, 0.0006015200000000 ] - [ 0.0006381800000000, 0.0012137100000000, 0.0004121200000000 ] - [ 0.3954868600000000, 0.0063545400000000, -0.5752034200000000 ] - [ 0.0009550300000000, 0.0001666700000000, 0.0001403400000000 ] - [ -0.0000555400000000, -0.0011571800000000, 0.0011049900000000 ] - [ 0.0010081400000000, -0.0018995800000000, -0.0017320600000000 ] - [ -0.0002512600000000, 0.0024538500000000, 0.0039046200000000 ] - [ 0.0007055900000000, 0.0002393100000000, 0.0008510600000000 ] - [ -0.0564088900000000, 0.0011467500000000, 0.0426956700000000 ] - [ 0.0016033800000000, -0.0001866500000000, 0.0020501400000000 ] - [ -0.0015231500000000, -0.0002273700000000, -0.0020924600000000 ] - [ -0.3501533900000000, -0.0042384600000000, 0.5306245100000000 ] - [ 0.0003302500000000, -0.0003886200000000, 0.0013356700000000 ] - [ 0.0041076100000000, 0.0009845900000000, -0.0048119500000000 ] - [ -0.0006227400000000, 0.0006067000000000, 0.0000973700000000 ] - [ -0.0003394200000000, 0.0000208200000000, 0.0002115800000000 ] - [ -0.0007995100000000, -0.0011179700000000, 0.0000656300000000 ] - [ 0.0000873000000000, -0.0003450000000000, 0.0000727500000000 ] - [ -0.0003168100000000, -0.0002433500000000, -0.0001477300000000 ] - [ 0.0001579700000000, -0.0005352600000000, -0.0002444600000000 ] - [ -0.0001759800000000, 0.0010272600000000, -0.0000818700000000 ] - [ -0.0003666700000000, 0.0010978800000000, -0.0002953100000000 ] - [ 0.0001380400000000, -0.0002236000000000, -0.0005243100000000 ] - [ 0.0005023400000000, 0.0009031700000000, -0.0005013900000000 ] - [ 0.0003873000000000, -0.0005981100000000, 0.0004066200000000 ] - [ -0.0002866000000000, -0.0004449800000000, 0.0004572700000000 ] - [ -0.0001983700000000, 0.0000841000000000, -0.0004711100000000 ] - [ -0.0010018300000000, -0.0000535300000000, -0.0014034400000000 ] - [ -0.0001933700000000, -0.0000845100000000, -0.0004747300000000 ] - [ -0.0009992200000000, 0.0000486500000000, -0.0013962300000000 ] - [ -0.0008943200000000, 0.0000178500000000, 0.0013145700000000 ] - [ -0.0003026600000000, -0.0001422300000000, 0.0003979800000000 ] - [ -0.0008970300000000, -0.0000152700000000, 0.0013187300000000 ] - [ -0.0003095900000000, 0.0001467200000000, 0.0003934400000000 ] - [ 0.0007135100000000, -0.0001755300000000, 0.0009769700000000 ] - [ 0.0006115100000000, -0.0001794300000000, -0.0008340900000000 ] - [ 0.0006952600000000, 0.0001747200000000, 0.0009575900000000 ] - [ 0.0006069800000000, 0.0001793700000000, -0.0008259200000000 ] - [ -0.0029215900000000, -0.0073765300000000, -0.0025615400000000 ] - [ 0.0002489100000000, -0.0010252600000000, -0.0000238100000000 ] - [ 0.0068070800000000, -0.0006556800000000, 0.0048144800000000 ] - [ 0.0011881100000000, -0.0007182800000000, -0.0007007900000000 ] - [ 0.0003726500000000, -0.0006814800000000, 0.0058590700000000 ] - [ 0.0004986600000000, -0.0016398500000000, 0.0004345100000000 ] - [ -0.0019413000000000, 0.0066966200000000, -0.0024836500000000 ] - [ 0.0006897000000000, 0.0022916700000000, 0.0017327400000000 ] - [ -0.0013138800000000, 0.0008166000000000, -0.0007753900000000 ] - [ -0.0003539800000000, 0.0008741100000000, -0.0004399700000000 ] - [ -0.0013356700000000, -0.0008145500000000, -0.0007950400000000 ] - [ -0.0002621700000000, -0.0009100400000000, -0.0005309700000000 ] - [ 0.0000321200000000, -0.0009962700000000, 0.0006088400000000 ] - [ -0.0015186600000000, -0.0008604900000000, 0.0008338100000000 ] - [ 0.0000295700000000, 0.0010034900000000, 0.0006070100000000 ] - [ -0.0015740600000000, 0.0008689500000000, 0.0008914900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0026102100000000, -0.0016832700000000, -0.0009402100000000 ] - [ 0.0001539600000000, -0.0005247800000000, 0.0004306700000000 ] - [ 0.0003649800000000, 0.0004267700000000, 0.0002356600000000 ] - [ -0.0024890300000000, 0.0023271600000000, -0.0020946400000000 ] - [ -0.0003166900000000, -0.0002272200000000, -0.0000519200000000 ] - [ -0.0009356000000000, -0.0001386900000000, -0.0000049700000000 ] - [ -0.0003421600000000, 0.0002267400000000, -0.0000001200000000 ] - [ -0.0008974000000000, 0.0001387000000000, -0.0000289600000000 ] - [ 0.0041314500000000, 0.0000597400000000, -0.0010774300000000 ] - [ 0.0053949400000000, 0.0038191700000000, 0.0114436300000000 ] - [ -0.0010331400000000, 0.0000366400000000, -0.0000318200000000 ] - [ -0.0010519800000000, -0.0000455200000000, -0.0000386600000000 ] - [ -0.0051074200000000, -0.0130707700000000, -0.0004542900000000 ] - [ -0.0002395900000000, -0.0001191900000000, -0.0001005900000000 ] - [ 0.0031282500000000, 0.0015844000000000, 0.0010557500000000 ] - [ -0.0002330500000000, 0.0001349900000000, -0.0001085500000000 ] - [ 0.0021146000000000, 0.0007805800000000, 0.0009121400000000 ] - [ -0.0004212900000000, 0.0007041300000000, 0.0000939300000000 ] - [ -0.0046886100000000, 0.0074161300000000, -0.0031536300000000 ] - [ -0.0004214200000000, -0.0007170800000000, 0.0001010900000000 ] - [ -0.0009398700000000, -0.0001896100000000, -0.0010193000000000 ] - [ -0.0015057600000000, -0.0006649000000000, 0.0009343000000000 ] - [ 0.0003020200000000, 0.0004031700000000, 0.0031776700000000 ] - [ -0.0013926400000000, 0.0005743300000000, 0.0008102100000000 ] - [ -0.0020822600000000, 0.0005536600000000, 0.0004809700000000 ] - [ -0.0000657400000000, 0.0003685200000000, -0.0001280200000000 ] - [ -0.0017191300000000, -0.0011225600000000, -0.0014393200000000 ] - [ -0.0001388200000000, -0.0003315100000000, -0.0000480000000000 ] - [ -0.0003451900000000, -0.0006480300000000, -0.0001037900000000 ] - [ 0.0007265800000000, -0.0011695200000000, -0.0003536200000000 ] - [ -0.0003429500000000, 0.0006542200000000, -0.0001067200000000 ] - [ 0.0002618300000000, 0.0004459200000000, -0.0000461200000000 ] - [ -0.0001346100000000, 0.0002069500000000, 0.0000914100000000 ] - [ 0.0005611200000000, -0.0002745700000000, 0.0001583800000000 ] - [ -0.0001340100000000, -0.0002025600000000, 0.0000890300000000 ] - [ 0.0007157300000000, 0.0001675800000000, -0.0002376400000000 ] - [ 0.0001515700000000, -0.0004408900000000, 0.0002394400000000 ] - [ -0.0011523600000000, -0.0003965900000000, 0.0007863900000000 ] - [ 0.0001241900000000, 0.0004359500000000, 0.0002141400000000 ] - [ -0.0005599300000000, 0.0006263400000000, 0.0003591000000000 ] - [ -0.0010671800000000, 0.0004769600000000, -0.0006479200000000 ] - [ 0.0010856700000000, 0.0002791000000000, -0.0007921600000000 ] - [ -0.0010823100000000, -0.0004655100000000, -0.0006518000000000 ] - [ 0.0006493800000000, -0.0006112100000000, -0.0004079700000000 ] - [ 0.0008054900000000, 0.0000127200000000, 0.0007369500000000 ] - [ 0.0012586400000000, 0.0019963000000000, 0.0002705800000000 ] - [ 0.0009571000000000, 0.0003913900000000, -0.0012292900000000 ] - [ 0.0009658300000000, -0.0010850100000000, 0.0000198500000000 ] - [ 0.0014698600000000, -0.0013912100000000, -0.0004763000000000 ] - [ 0.0005796700000000, 0.0000427100000000, -0.0002485500000000 ] - [ 0.0011384800000000, 0.0012305800000000, 0.0002423000000000 ] - [ 0.0007995800000000, -0.0006400800000000, -0.0001583600000000 ] - [ -0.0006164700000000, 0.0011441000000000, -0.0003982300000000 ] - [ -0.0013342800000000, -0.0023009400000000, -0.0009705400000000 ] - [ -0.0010900900000000, 0.0019445400000000, 0.0003965900000000 ] - [ -0.0006535100000000, -0.0012399800000000, 0.0005842300000000 ] - [ -0.4264930600000000, -0.0059348800000000, 0.6035923500000000 ] - [ -0.0016691500000000, -0.0000913100000000, -0.0019518500000000 ] - [ 0.0007377100000000, 0.0010559300000000, -0.0029003200000000 ] - [ -0.0017243300000000, 0.0018400600000000, -0.0000661900000000 ] - [ -0.0004680400000000, -0.0025330900000000, -0.0020999400000000 ] - [ -0.0000297200000000, -0.0003106300000000, 0.0009475200000000 ] - [ 0.0569452400000000, -0.0009849300000000, -0.0411764000000000 ] - [ -0.0009223600000000, 0.0002670200000000, -0.0002673300000000 ] - [ 0.0015407300000000, -0.0001288300000000, 0.0021170500000000 ] - [ 0.3804440900000000, 0.0037851700000000, -0.5610267799999999 ] - [ -0.0003217800000000, 0.0007304800000000, -0.0013242400000000 ] - [ -0.0040928700000000, -0.0006043400000000, 0.0048148900000000 ] - [ 0.0002657300000000, 0.0005603200000000, 0.0001633300000000 ] - [ 0.0007022200000000, 0.0011499300000000, 0.0000490200000000 ] - [ 0.0004425600000000, -0.0000465800000000, 0.0001951700000000 ] - [ 0.0002759100000000, -0.0008247900000000, 0.0001879200000000 ] - [ 0.0006828000000000, -0.0009260800000000, -0.0001116900000000 ] - [ -0.0005235400000000, -0.0006343200000000, -0.0000137600000000 ] - [ 0.0005444700000000, 0.0001365700000000, -0.0001785200000000 ] - [ 0.0000104500000000, 0.0000580900000000, 0.0000361000000000 ] - [ -0.0001464500000000, 0.0002371100000000, -0.0004706400000000 ] - [ -0.0004982100000000, -0.0008970000000000, -0.0004937100000000 ] - [ -0.0003836800000000, 0.0005928400000000, 0.0005894800000000 ] - [ 0.0002846800000000, 0.0004404200000000, 0.0005387400000000 ] - [ 0.0009040400000000, -0.0000054000000000, -0.0013348500000000 ] - [ 0.0003159900000000, 0.0001351800000000, -0.0003870000000000 ] - [ 0.0008982400000000, 0.0000047300000000, -0.0013307900000000 ] - [ 0.0003141200000000, -0.0001313500000000, -0.0003933800000000 ] - [ 0.0002064400000000, -0.0000975900000000, 0.0004778400000000 ] - [ 0.0010092800000000, 0.0000624700000000, 0.0014083800000000 ] - [ 0.0002098000000000, 0.0000955600000000, 0.0004731800000000 ] - [ 0.0010135300000000, -0.0000673700000000, 0.0014091800000000 ] - [ -0.0007244900000000, -0.0001804200000000, -0.0009932100000000 ] - [ -0.0006185600000000, -0.0001773000000000, 0.0008451700000000 ] - [ -0.0007061600000000, 0.0001802100000000, -0.0009737600000000 ] - [ -0.0006147200000000, 0.0001772000000000, 0.0008378200000000 ] - [ 0.0016562200000000, 0.0092885600000000, 0.0012010900000000 ] - [ 0.0010216500000000, 0.0028213300000000, -0.0013541500000000 ] - [ -0.0080856700000000, -0.0011326300000000, -0.0061978100000000 ] - [ 0.0000963900000000, -0.0010774600000000, -0.0006766400000000 ] - [ 0.0009269000000000, -0.0011144600000000, -0.0045025400000000 ] - [ -0.0018003900000000, -0.0001484700000000, 0.0009427400000000 ] - [ 0.0032804200000000, -0.0049845400000000, 0.0038519700000000 ] - [ -0.0019824300000000, -0.0005150900000000, -0.0003625400000000 ] - [ 0.0000356900000000, 0.0009759100000000, -0.0005986000000000 ] - [ 0.0016552000000000, 0.0009171100000000, -0.0009392700000000 ] - [ 0.0000526700000000, -0.0009840900000000, -0.0005818100000000 ] - [ 0.0015638200000000, -0.0008829600000000, -0.0008487000000000 ] - [ 0.0012631900000000, -0.0007933700000000, 0.0007662300000000 ] - [ 0.0002441000000000, -0.0009306100000000, 0.0005395700000000 ] - [ 0.0012695700000000, 0.0007932100000000, 0.0007727600000000 ] - [ 0.0002955400000000, 0.0009255100000000, 0.0004839600000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000439200000000, -0.0006337000000000, 0.0004414700000000 ] - [ 0.0047154700000000, -0.0034406900000000, -0.0013245300000000 ] - [ 0.0052483700000000, 0.0033743400000000, -0.0012822800000000 ] - [ -0.0006368500000000, 0.0006368400000000, 0.0004459700000000 ] - [ 0.0011855800000000, -0.0002212000000000, -0.0000392500000000 ] - [ 0.0005860000000000, -0.0002272300000000, -0.0000165200000000 ] - [ 0.0011609600000000, 0.0002315700000000, -0.0000182400000000 ] - [ 0.0006090900000000, 0.0002163200000000, -0.0000400200000000 ] - [ -0.0093306800000000, 0.0000747700000000, 0.0234516700000000 ] - [ -0.0061794900000000, -0.0000155100000000, -0.0015868500000000 ] - [ 0.0014501300000000, 0.0000020100000000, -0.0000435000000000 ] - [ 0.0014884700000000, -0.0000016800000000, -0.0000420100000000 ] - [ -0.0010314600000000, -0.0014025100000000, -0.0003884800000000 ] - [ 0.0004448300000000, -0.0007483100000000, -0.0001112900000000 ] - [ -0.0007374000000000, 0.0010124100000000, -0.0000061300000000 ] - [ 0.0004420600000000, 0.0007421400000000, -0.0001075100000000 ] - [ -0.0005307700000000, -0.0001532500000000, 0.0001923300000000 ] - [ 0.0002462000000000, 0.0001052500000000, 0.0000916800000000 ] - [ -0.0008293000000000, 0.0005587300000000, -0.0001865100000000 ] - [ 0.0002495500000000, -0.0000976500000000, 0.0000877500000000 ] - [ 0.0009366400000000, -0.0003165600000000, 0.0006558700000000 ] - [ 0.0000488800000000, -0.0004572900000000, 0.0001584000000000 ] - [ 0.0002202200000000, 0.0007053200000000, 0.0001222500000000 ] - [ 0.0000502000000000, 0.0004256700000000, 0.0001376300000000 ] - [ -0.0010417000000000, 0.0002353400000000, -0.0007872700000000 ] - [ 0.0013290500000000, 0.0005170100000000, -0.0007817300000000 ] - [ -0.0003208800000000, -0.0006255500000000, -0.0002513600000000 ] - [ 0.0013260400000000, -0.0004854500000000, -0.0007593100000000 ] - [ 0.0003643100000000, -0.0000278600000000, -0.0001099100000000 ] - [ 0.0099368500000000, -0.0147222200000000, 0.0034669700000000 ] - [ 0.0003483700000000, 0.0000087500000000, -0.0000962500000000 ] - [ -0.0035291200000000, 0.0007916400000000, -0.0001034400000000 ] - [ 0.0005450300000000, 0.0008368500000000, 0.0001020700000000 ] - [ -0.0037785400000000, 0.0000386700000000, 0.0000884900000000 ] - [ 0.0005606800000000, -0.0008190200000000, 0.0000890200000000 ] - [ 0.0096743900000000, 0.0140384500000000, 0.0037011000000000 ] - [ 0.0016521800000000, -0.0006605500000000, 0.0009497800000000 ] - [ 0.0016171700000000, -0.0002438100000000, -0.0011954200000000 ] - [ 0.0017307600000000, 0.0006182700000000, 0.0010091900000000 ] - [ 0.0000785600000000, 0.0004005400000000, 0.0020497000000000 ] - [ 0.0004564000000000, 0.0003224500000000, 0.0000919100000000 ] - [ 0.0013499900000000, 0.0005361600000000, 0.0011657200000000 ] - [ 0.0003854500000000, -0.0002779200000000, 0.0000395800000000 ] - [ 0.0028905700000000, -0.0006839000000000, -0.0021193600000000 ] - [ -0.0006962000000000, 0.0014282100000000, 0.0002737800000000 ] - [ -0.0004150700000000, 0.0010248300000000, 0.0000808700000000 ] - [ 0.0000652600000000, -0.0006425400000000, 0.0002596800000000 ] - [ -0.0006607400000000, 0.0000871100000000, 0.0001781700000000 ] - [ 0.0004073200000000, -0.0005166600000000, -0.0000032100000000 ] - [ -0.0010243500000000, -0.0012647600000000, -0.0000815300000000 ] - [ -0.0003483600000000, -0.0002587700000000, 0.0000052500000000 ] - [ -0.0007780100000000, 0.0001608100000000, -0.0001785400000000 ] - [ 0.0006786800000000, -0.0011220300000000, -0.0003981800000000 ] - [ -0.0002161200000000, -0.0003094400000000, -0.0004507900000000 ] - [ -0.0002029700000000, 0.0002877000000000, 0.0005443000000000 ] - [ 0.0006823000000000, 0.0011317900000000, 0.0005950300000000 ] - [ 0.0021392900000000, -0.0001568900000000, -0.0024344700000000 ] - [ 0.3519593800000000, 0.0002507900000000, 0.3757245700000000 ] - [ 0.0025136700000000, 0.0021018900000000, -0.0005822400000000 ] - [ -0.0007558600000000, 0.0026948900000000, -0.0050057200000000 ] - [ 0.0018416600000000, -0.0021968900000000, 0.0012378900000000 ] - [ -0.0000728400000000, -0.0027658700000000, -0.0031999400000000 ] - [ 0.0014474700000000, 0.0002348100000000, -0.0006309600000000 ] - [ 0.3428881000000000, -0.0004356000000000, 0.3545092100000000 ] - [ -0.7197505800000000, -0.0000516300000000, -0.7481525800000000 ] - [ -0.0021178800000000, -0.0001805000000000, 0.0029054600000000 ] - [ 0.0066172100000000, 0.0002008300000000, 0.0075884700000000 ] - [ -0.0005463000000000, 0.0001731000000000, -0.0007506600000000 ] - [ -0.0013208100000000, 0.0017033600000000, 0.0001780300000000 ] - [ -0.0014140000000000, -0.0002832000000000, 0.0008500300000000 ] - [ -0.0014070400000000, -0.0014695500000000, -0.0000283500000000 ] - [ -0.0007621300000000, 0.0004493100000000, -0.0008673500000000 ] - [ -0.0010431800000000, 0.0002859600000000, -0.0002886600000000 ] - [ -0.0011459700000000, -0.0016378300000000, -0.0011602100000000 ] - [ -0.0009754700000000, -0.0005607700000000, -0.0000777200000000 ] - [ -0.0017661100000000, 0.0014468100000000, 0.0005925600000000 ] - [ 0.0014178300000000, -0.0020695700000000, -0.0008182500000000 ] - [ 0.0010831100000000, 0.0019146600000000, -0.0003668700000000 ] - [ 0.0010796200000000, -0.0019053400000000, 0.0006280200000000 ] - [ 0.0014362900000000, 0.0021102500000000, 0.0001661600000000 ] - [ -0.0005866500000000, 0.0001708200000000, -0.0001808500000000 ] - [ -0.0011406400000000, -0.0000402000000000, -0.0015125600000000 ] - [ -0.0005700800000000, -0.0001774900000000, -0.0001955400000000 ] - [ -0.0011397000000000, 0.0000338100000000, -0.0015115800000000 ] - [ -0.0012633400000000, 0.0000983200000000, 0.0016030200000000 ] - [ -0.0004463600000000, -0.0001126800000000, 0.0002859600000000 ] - [ -0.0012786500000000, -0.0000913500000000, 0.0016167500000000 ] - [ -0.0004491000000000, 0.0001184100000000, 0.0002836500000000 ] - [ 0.0008805600000000, -0.0001790300000000, 0.0012050400000000 ] - [ 0.0010022000000000, -0.0001791000000000, -0.0013834200000000 ] - [ 0.0008777200000000, 0.0001784900000000, 0.0011959000000000 ] - [ 0.0009953500000000, 0.0001789700000000, -0.0013624200000000 ] - [ 0.0000260300000000, 0.0026253100000000, -0.0019292200000000 ] - [ -0.0036921500000000, 0.0106312300000000, 0.0003413100000000 ] - [ 0.0006452100000000, -0.0016315700000000, -0.0004868600000000 ] - [ 0.0069109800000000, -0.0011168700000000, -0.0044556100000000 ] - [ 0.0019036400000000, -0.0001774700000000, 0.0008847000000000 ] - [ 0.0057738600000000, -0.0006840700000000, -0.0030893800000000 ] - [ 0.0012525900000000, -0.0008260700000000, -0.0005425800000000 ] - [ -0.0049137300000000, -0.0088501600000000, 0.0017249000000000 ] - [ -0.0019182300000000, 0.0008874800000000, -0.0009190900000000 ] - [ -0.0003097300000000, 0.0010365100000000, -0.0005578500000000 ] - [ -0.0019433300000000, -0.0008542200000000, -0.0009595100000000 ] - [ -0.0003059100000000, -0.0010135700000000, -0.0005509200000000 ] - [ -0.0006632000000000, -0.0009455000000000, 0.0004170200000000 ] - [ -0.0015905100000000, -0.0007879100000000, 0.0008247900000000 ] - [ -0.0006398700000000, 0.0009160300000000, 0.0004531300000000 ] - [ -0.0015924600000000, 0.0007649900000000, 0.0008185600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004117500000000, -0.0001370700000000, 0.0000762100000000 ] - [ -0.0008208100000000, 0.0002181600000000, -0.0002862800000000 ] - [ 0.0008208100000000, 0.0002181600000000, 0.0002862800000000 ] - [ -0.0004117500000000, -0.0001370700000000, -0.0000762100000000 ] - [ 0.0003196100000000, 0.0000400500000000, 0.0000033700000000 ] - [ -0.0002663200000000, -0.0000395600000000, -0.0000097400000000 ] - [ 0.0002663200000000, -0.0000395600000000, 0.0000097400000000 ] - [ -0.0003196100000000, 0.0000400500000000, -0.0000033700000000 ] - [ 0.0000000000000000, -0.0002825200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007237300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000364200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000351400000000, 0.0000000000000000 ] - [ -0.0003489600000000, -0.0006377900000000, -0.0002789900000000 ] - [ 0.0001053900000000, -0.0004292600000000, -0.0000969800000000 ] - [ -0.0001249000000000, 0.0004973200000000, -0.0001140100000000 ] - [ 0.0001030400000000, 0.0004352900000000, -0.0000994600000000 ] - [ 0.0001249000000000, 0.0004973200000000, 0.0001140100000000 ] - [ -0.0001030400000000, 0.0004352900000000, 0.0000994600000000 ] - [ 0.0003489600000000, -0.0006377900000000, 0.0002789900000000 ] - [ -0.0001053900000000, -0.0004292600000000, 0.0000969800000000 ] - [ 0.0009248200000000, -0.0004106900000000, 0.0006997500000000 ] - [ -0.0006290500000000, -0.0004665800000000, 0.0004606600000000 ] - [ 0.0005646000000000, 0.0003862700000000, 0.0004295200000000 ] - [ -0.0006015900000000, 0.0004612100000000, 0.0004339500000000 ] - [ -0.0005646000000000, 0.0003862700000000, -0.0004295200000000 ] - [ 0.0006015900000000, 0.0004612100000000, -0.0004339500000000 ] - [ -0.0009248200000000, -0.0004106900000000, -0.0006997500000000 ] - [ 0.0006290500000000, -0.0004665800000000, -0.0004606600000000 ] - [ -0.0000924600000000, -0.0004264200000000, -0.0001017900000000 ] - [ -0.0015528100000000, -0.0015319200000000, -0.0033248800000000 ] - [ -0.0000940200000000, 0.0004226700000000, -0.0001008400000000 ] - [ -0.0000668000000000, 0.0006747800000000, 0.0008396800000000 ] - [ 0.0000940200000000, 0.0004226700000000, 0.0001008400000000 ] - [ 0.0000668000000000, 0.0006747800000000, -0.0008396800000000 ] - [ 0.0000924600000000, -0.0004264200000000, 0.0001017900000000 ] - [ 0.0015528100000000, -0.0015319200000000, 0.0033248800000000 ] - [ 0.0006616700000000, -0.0004857900000000, 0.0004742100000000 ] - [ -0.0003768700000000, -0.0000674900000000, 0.0000127400000000 ] - [ 0.0006775400000000, 0.0004840800000000, 0.0004829700000000 ] - [ -0.0008347000000000, 0.0008000500000000, 0.0005665000000000 ] - [ -0.0006775400000000, 0.0004840800000000, -0.0004829700000000 ] - [ 0.0008347000000000, 0.0008000500000000, -0.0005665000000000 ] - [ -0.0006616700000000, -0.0004857900000000, -0.0004742100000000 ] - [ 0.0003768700000000, -0.0000674900000000, -0.0000127400000000 ] - [ -0.0003885700000000, 0.0007270200000000, 0.0000465200000000 ] - [ 0.0002102400000000, 0.0006878200000000, 0.0001234400000000 ] - [ -0.0001368800000000, -0.0004928800000000, 0.0001508200000000 ] - [ 0.0000726800000000, -0.0003541200000000, 0.0001473100000000 ] - [ 0.0001368800000000, -0.0004928800000000, -0.0001508200000000 ] - [ -0.0000726800000000, -0.0003541200000000, -0.0001473100000000 ] - [ 0.0003885700000000, 0.0007270200000000, -0.0000465200000000 ] - [ -0.0002102400000000, 0.0006878200000000, -0.0001234400000000 ] - [ 0.0001665300000000, -0.0003026500000000, -0.0005225000000000 ] - [ -0.0000615800000000, -0.0001028500000000, -0.0004979500000000 ] - [ 0.0000615800000000, -0.0001028500000000, 0.0004979500000000 ] - [ -0.0001665300000000, -0.0003026500000000, 0.0005225000000000 ] - [ 0.0002892400000000, 0.0002240100000000, -0.0009574100000000 ] - [ -0.0009949000000000, 0.0685509100000000, -0.0067335000000000 ] - [ 0.0002265800000000, 0.0010006800000000, -0.0003469600000000 ] - [ -0.0001417300000000, 0.0004409000000000, -0.0017052700000000 ] - [ -0.0002265800000000, 0.0010006800000000, 0.0003469600000000 ] - [ 0.0001417300000000, 0.0004409000000000, 0.0017052700000000 ] - [ -0.0002892400000000, 0.0002240100000000, 0.0009574100000000 ] - [ 0.0009949000000000, 0.0685509100000000, 0.0067335000000000 ] - [ 0.0000000000000000, -0.1534855400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000880800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006944300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0068897800000000, 0.0000000000000000 ] - [ -0.0001430500000000, 0.0005383600000000, 0.0001352700000000 ] - [ -0.0000447400000000, 0.0004010200000000, 0.0002630800000000 ] - [ -0.0002761100000000, -0.0008112400000000, 0.0000993700000000 ] - [ 0.0000951800000000, -0.0006696900000000, 0.0000530100000000 ] - [ 0.0002761100000000, -0.0008112400000000, -0.0000993700000000 ] - [ -0.0000951800000000, -0.0006696900000000, -0.0000530100000000 ] - [ 0.0001430500000000, 0.0005383600000000, -0.0001352700000000 ] - [ 0.0000447400000000, 0.0004010200000000, -0.0002630800000000 ] - [ 0.0000567500000000, -0.0000756600000000, -0.0005026100000000 ] - [ 0.0001396500000000, 0.0002886000000000, -0.0004516400000000 ] - [ -0.0001396500000000, 0.0002886000000000, 0.0004516400000000 ] - [ -0.0000567500000000, -0.0000756600000000, 0.0005026100000000 ] - [ 0.0003521400000000, 0.0000428400000000, -0.0009060700000000 ] - [ -0.0003507900000000, 0.0000529500000000, -0.0009093800000000 ] - [ 0.0003527800000000, -0.0000422500000000, -0.0009055300000000 ] - [ -0.0003497200000000, -0.0000536800000000, -0.0009093000000000 ] - [ -0.0003527800000000, -0.0000422500000000, 0.0009055300000000 ] - [ 0.0003497200000000, -0.0000536800000000, 0.0009093000000000 ] - [ -0.0003521400000000, 0.0000428400000000, 0.0009060700000000 ] - [ 0.0003507900000000, 0.0000529500000000, 0.0009093800000000 ] - [ 0.0000000000000000, -0.0001690700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001725300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001694300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001728400000000, 0.0000000000000000 ] - [ -0.0010342300000000, 0.0018466800000000, -0.0008642300000000 ] - [ -0.0003485100000000, 0.0035053600000000, 0.0004843900000000 ] - [ -0.0005898900000000, -0.0007977500000000, -0.0006800400000000 ] - [ 0.0008525600000000, -0.0016203300000000, -0.0008964300000000 ] - [ 0.0005898900000000, -0.0007977500000000, 0.0006800400000000 ] - [ -0.0008525600000000, -0.0016203300000000, 0.0008964300000000 ] - [ 0.0010342300000000, 0.0018466800000000, 0.0008642300000000 ] - [ 0.0003485100000000, 0.0035053600000000, -0.0004843900000000 ] - [ -0.0006614100000000, 0.0008977500000000, -0.0006928700000000 ] - [ 0.0006240000000000, 0.0008698900000000, -0.0006895000000000 ] - [ -0.0006685300000000, -0.0008950900000000, -0.0007003500000000 ] - [ 0.0006077700000000, -0.0008694900000000, -0.0006696200000000 ] - [ 0.0006685300000000, -0.0008950900000000, 0.0007003500000000 ] - [ -0.0006077700000000, -0.0008694900000000, 0.0006696200000000 ] - [ 0.0006614100000000, 0.0008977500000000, 0.0006928700000000 ] - [ -0.0006240000000000, 0.0008698900000000, 0.0006895000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001649600000000, 0.0001352600000000, -0.0000772400000000 ] - [ 0.0002441000000000, -0.0002044500000000, 0.0002761000000000 ] - [ -0.0002441000000000, -0.0002044500000000, -0.0002761000000000 ] - [ -0.0001649600000000, 0.0001352600000000, 0.0000772400000000 ] - [ 0.0002606300000000, -0.0000386200000000, -0.0000033100000000 ] - [ -0.0003159700000000, 0.0000381600000000, 0.0000091800000000 ] - [ 0.0003159700000000, 0.0000381600000000, -0.0000091800000000 ] - [ -0.0002606300000000, -0.0000386200000000, 0.0000033100000000 ] - [ 0.0000000000000000, 0.0003338500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007167200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000329700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000324800000000, 0.0000000000000000 ] - [ 0.0001532500000000, -0.0002202400000000, 0.0000784600000000 ] - [ 0.0000922100000000, -0.0004265800000000, -0.0001021900000000 ] - [ -0.0000690400000000, 0.0003539100000000, -0.0000851400000000 ] - [ 0.0000941800000000, 0.0004203400000000, -0.0000996800000000 ] - [ 0.0000690400000000, 0.0003539100000000, 0.0000851400000000 ] - [ -0.0000941800000000, 0.0004203400000000, 0.0000996800000000 ] - [ -0.0001532500000000, -0.0002202400000000, -0.0000784600000000 ] - [ -0.0000922100000000, -0.0004265800000000, 0.0001021900000000 ] - [ 0.0003670900000000, -0.0005325500000000, 0.0002268400000000 ] - [ -0.0006529100000000, -0.0004793900000000, 0.0004613800000000 ] - [ 0.0007245100000000, 0.0005619800000000, 0.0004966600000000 ] - [ -0.0006791100000000, 0.0004844500000000, 0.0004873000000000 ] - [ -0.0007245100000000, 0.0005619800000000, -0.0004966600000000 ] - [ 0.0006791100000000, 0.0004844500000000, -0.0004873000000000 ] - [ -0.0003670900000000, -0.0005325500000000, -0.0002268400000000 ] - [ 0.0006529100000000, -0.0004793900000000, -0.0004613800000000 ] - [ -0.0001042800000000, -0.0004266500000000, -0.0000973500000000 ] - [ 0.0016839400000000, 0.0007077200000000, 0.0031173700000000 ] - [ -0.0001029000000000, 0.0004328700000000, -0.0000986600000000 ] - [ 0.0002660400000000, 0.0001480500000000, -0.0010571800000000 ] - [ 0.0001029000000000, 0.0004328700000000, 0.0000986600000000 ] - [ -0.0002660400000000, 0.0001480500000000, 0.0010571800000000 ] - [ 0.0001042800000000, -0.0004266500000000, 0.0000973500000000 ] - [ -0.0016839400000000, 0.0007077200000000, -0.0031173700000000 ] - [ 0.0006213500000000, -0.0004604300000000, 0.0004486100000000 ] - [ -0.0009197300000000, -0.0008895600000000, 0.0009199500000000 ] - [ 0.0006059100000000, 0.0004624600000000, 0.0004396800000000 ] - [ -0.0004304100000000, 0.0001450200000000, 0.0003574400000000 ] - [ -0.0006059100000000, 0.0004624600000000, -0.0004396800000000 ] - [ 0.0004304100000000, 0.0001450200000000, -0.0003574400000000 ] - [ -0.0006213500000000, -0.0004604300000000, -0.0004486100000000 ] - [ 0.0009197300000000, -0.0008895600000000, -0.0009199500000000 ] - [ 0.0000227600000000, 0.0004285200000000, 0.0002095700000000 ] - [ 0.0001428000000000, 0.0004528500000000, 0.0001350500000000 ] - [ -0.0002257900000000, -0.0006587000000000, 0.0001061200000000 ] - [ 0.0002776600000000, -0.0007837800000000, 0.0001111500000000 ] - [ 0.0002257900000000, -0.0006587000000000, -0.0001061200000000 ] - [ -0.0002776600000000, -0.0007837800000000, -0.0001111500000000 ] - [ -0.0000227600000000, 0.0004285200000000, -0.0002095700000000 ] - [ -0.0001428000000000, 0.0004528500000000, -0.0001350500000000 ] - [ -0.0001521700000000, 0.0002787900000000, -0.0004740300000000 ] - [ 0.0000640000000000, 0.0001097300000000, -0.0004982100000000 ] - [ -0.0000640000000000, 0.0001097300000000, 0.0004982100000000 ] - [ 0.0001521700000000, 0.0002787900000000, 0.0004740300000000 ] - [ 0.0004142500000000, -0.0001297400000000, -0.0008569000000000 ] - [ -0.0025340200000000, -0.0684357100000000, 0.0012890700000000 ] - [ 0.0004763800000000, -0.0011310800000000, -0.0014649200000000 ] - [ -0.0005644600000000, -0.0005198400000000, -0.0001147600000000 ] - [ -0.0004763800000000, -0.0011310800000000, 0.0014649200000000 ] - [ 0.0005644600000000, -0.0005198400000000, 0.0001147600000000 ] - [ -0.0004142500000000, -0.0001297400000000, 0.0008569000000000 ] - [ 0.0025340200000000, -0.0684357100000000, -0.0012890700000000 ] - [ 0.0000000000000000, 0.1531969000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002552600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003418200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0067303100000000, 0.0000000000000000 ] - [ -0.0002170500000000, 0.0006198900000000, 0.0001228900000000 ] - [ 0.0004049800000000, 0.0007523400000000, -0.0000079000000000 ] - [ -0.0000787600000000, -0.0003341400000000, 0.0001590300000000 ] - [ 0.0002522700000000, -0.0004796200000000, 0.0002078300000000 ] - [ 0.0000787600000000, -0.0003341400000000, -0.0001590300000000 ] - [ -0.0002522700000000, -0.0004796200000000, -0.0002078300000000 ] - [ 0.0002170500000000, 0.0006198900000000, -0.0001228900000000 ] - [ -0.0004049800000000, 0.0007523400000000, 0.0000079000000000 ] - [ -0.0000587200000000, 0.0000732100000000, -0.0004923400000000 ] - [ -0.0001414800000000, -0.0002970100000000, -0.0005451600000000 ] - [ 0.0001414800000000, -0.0002970100000000, 0.0005451600000000 ] - [ 0.0000587200000000, 0.0000732100000000, 0.0004923400000000 ] - [ 0.0003520400000000, 0.0000505000000000, -0.0009106700000000 ] - [ -0.0003518200000000, 0.0000421800000000, -0.0009062100000000 ] - [ 0.0003490000000000, -0.0000510300000000, -0.0009086800000000 ] - [ -0.0003528900000000, -0.0000418300000000, -0.0009053600000000 ] - [ -0.0003490000000000, -0.0000510300000000, 0.0009086800000000 ] - [ 0.0003528900000000, -0.0000418300000000, 0.0009053600000000 ] - [ -0.0003520400000000, 0.0000505000000000, 0.0009106700000000 ] - [ 0.0003518200000000, 0.0000421800000000, 0.0009062100000000 ] - [ 0.0000000000000000, -0.0001732600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001713900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001734000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001708200000000, 0.0000000000000000 ] - [ -0.0002423100000000, -0.0001032100000000, -0.0005127700000000 ] - [ 0.0016236600000000, -0.0017174700000000, -0.0018726700000000 ] - [ -0.0006877500000000, -0.0009536600000000, -0.0006921600000000 ] - [ 0.0003898900000000, -0.0001313100000000, -0.0004672600000000 ] - [ 0.0006877500000000, -0.0009536600000000, 0.0006921600000000 ] - [ -0.0003898900000000, -0.0001313100000000, 0.0004672600000000 ] - [ 0.0002423100000000, -0.0001032100000000, 0.0005127700000000 ] - [ -0.0016236600000000, -0.0017174700000000, 0.0018726700000000 ] - [ -0.0006216300000000, 0.0008767100000000, -0.0006849700000000 ] - [ 0.0006531600000000, 0.0008931300000000, -0.0006854400000000 ] - [ -0.0006096700000000, -0.0008718900000000, -0.0006748300000000 ] - [ 0.0006671800000000, -0.0008929400000000, -0.0007042800000000 ] - [ 0.0006096700000000, -0.0008718900000000, 0.0006748300000000 ] - [ -0.0006671800000000, -0.0008929400000000, 0.0007042800000000 ] - [ 0.0006216300000000, 0.0008767100000000, 0.0006849700000000 ] - [ -0.0006531600000000, 0.0008931300000000, 0.0006854400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001876300000000, -0.0008388200000000, 0.0006775300000000 ] - [ 0.0037565700000000, -0.0033925600000000, -0.0024894700000000 ] - [ 0.0043201500000000, 0.0033944100000000, -0.0024955200000000 ] - [ -0.0007628000000000, 0.0008405300000000, 0.0006742100000000 ] - [ 0.0015016500000000, -0.0003150700000000, -0.0000222500000000 ] - [ 0.0009048700000000, -0.0003243400000000, -0.0000551100000000 ] - [ 0.0014843400000000, 0.0003242400000000, -0.0000548300000000 ] - [ 0.0009199800000000, 0.0003153500000000, -0.0000221300000000 ] - [ -0.0080676600000000, -0.0002108800000000, 0.0326763100000000 ] - [ -0.0084658100000000, -0.0000172800000000, -0.0023104100000000 ] - [ 0.0020085700000000, -0.0000008100000000, -0.0000663500000000 ] - [ 0.0020203400000000, 0.0000009800000000, -0.0000573800000000 ] - [ -0.0013097200000000, -0.0017154300000000, -0.0005217000000000 ] - [ 0.0005695200000000, -0.0008667100000000, -0.0001156000000000 ] - [ -0.0009006600000000, 0.0011308000000000, 0.0000176800000000 ] - [ 0.0005678500000000, 0.0008595100000000, -0.0001110400000000 ] - [ -0.0007064400000000, -0.0002864300000000, 0.0002156400000000 ] - [ 0.0003703100000000, -0.0000086700000000, 0.0000882300000000 ] - [ -0.0011058500000000, 0.0008560900000000, -0.0003193200000000 ] - [ 0.0003719000000000, 0.0000165400000000, 0.0000834600000000 ] - [ 0.0009698900000000, -0.0001751900000000, 0.0008050500000000 ] - [ 0.0002993000000000, -0.0004490700000000, 0.0000442300000000 ] - [ 0.0001078500000000, 0.0008229000000000, 0.0000129900000000 ] - [ 0.0002881900000000, 0.0004200700000000, 0.0000345200000000 ] - [ -0.0011707100000000, 0.0001171700000000, -0.0009069200000000 ] - [ 0.0015636800000000, 0.0005223400000000, -0.0008830600000000 ] - [ -0.0003216300000000, -0.0007703700000000, -0.0001242400000000 ] - [ 0.0015761100000000, -0.0004929700000000, -0.0008742700000000 ] - [ 0.0005360900000000, 0.0001344800000000, -0.0001062100000000 ] - [ 0.0109415400000000, -0.0203672100000000, 0.0030405600000000 ] - [ 0.0005201200000000, -0.0001331300000000, -0.0001038900000000 ] - [ -0.0052046500000000, 0.0022517400000000, 0.0016086400000000 ] - [ 0.0007171400000000, 0.0009818000000000, 0.0000951600000000 ] - [ -0.0053699100000000, -0.0013444700000000, 0.0018547100000000 ] - [ 0.0007330000000000, -0.0009835500000000, 0.0000931300000000 ] - [ 0.0107708700000000, 0.0194027500000000, 0.0031803900000000 ] - [ 0.0021308900000000, -0.0007655900000000, 0.0012246300000000 ] - [ 0.0023560800000000, -0.0001033400000000, -0.0022064400000000 ] - [ 0.0020856200000000, 0.0006621300000000, 0.0011589200000000 ] - [ -0.0007370500000000, 0.0004304500000000, 0.0032871000000000 ] - [ 0.0008083000000000, 0.0002801000000000, 0.0002403900000000 ] - [ 0.0006273400000000, 0.0005171900000000, 0.0023170700000000 ] - [ 0.0008536700000000, -0.0001772900000000, 0.0003061500000000 ] - [ 0.0036243800000000, -0.0008493600000000, -0.0031142700000000 ] - [ -0.0008457900000000, 0.0016770600000000, 0.0003317300000000 ] - [ -0.0006494700000000, 0.0011196400000000, 0.0000659600000000 ] - [ 0.0001260500000000, -0.0006986100000000, 0.0002999200000000 ] - [ -0.0009283600000000, 0.0002672000000000, 0.0001904500000000 ] - [ 0.0004864700000000, -0.0004662400000000, 0.0000389800000000 ] - [ -0.0012818800000000, -0.0014248700000000, -0.0000716200000000 ] - [ -0.0004822600000000, -0.0005115600000000, 0.0000776500000000 ] - [ -0.0010049700000000, 0.0000377500000000, -0.0001961300000000 ] - [ 0.0008906700000000, -0.0014738000000000, -0.0003637700000000 ] - [ -0.0002563300000000, -0.0003595100000000, -0.0004342700000000 ] - [ -0.0002625800000000, 0.0003683400000000, 0.0005612100000000 ] - [ 0.0008875800000000, 0.0014669400000000, 0.0006341200000000 ] - [ 0.0028083000000000, -0.0001639400000000, -0.0030057100000000 ] - [ 0.3809694100000000, -0.0041411300000000, 0.5601720300000000 ] - [ 0.0022874800000000, 0.0016501400000000, 0.0004402400000000 ] - [ -0.0011939300000000, 0.0027034300000000, -0.0057076300000000 ] - [ 0.0015606500000000, -0.0017239900000000, 0.0022251100000000 ] - [ -0.0005181800000000, -0.0028132500000000, -0.0039205400000000 ] - [ 0.0021133100000000, 0.0002489100000000, -0.0012034400000000 ] - [ 0.3501158100000000, 0.0043556800000000, 0.5314479300000000 ] - [ -0.7485257200000000, -0.0001990100000000, -1.1248815200000000 ] - [ -0.0029066900000000, -0.0001765400000000, 0.0039961300000000 ] - [ 0.0075902700000000, 0.0002018000000000, 0.0095553300000000 ] - [ 0.0007518900000000, 0.0001661400000000, -0.0021828600000000 ] - [ -0.0019246300000000, 0.0025692800000000, 0.0002765700000000 ] - [ -0.0018275700000000, -0.0006057300000000, 0.0012095100000000 ] - [ -0.0017849300000000, -0.0017353400000000, -0.0000815400000000 ] - [ -0.0015329100000000, 0.0009447700000000, -0.0016472100000000 ] - [ -0.0014256700000000, 0.0005668700000000, -0.0003419700000000 ] - [ -0.0019027000000000, -0.0021188700000000, -0.0018846100000000 ] - [ -0.0015696500000000, -0.0014035200000000, 0.0000111400000000 ] - [ -0.0021801300000000, 0.0017706000000000, 0.0009413000000000 ] - [ 0.0020868700000000, -0.0034008600000000, -0.0010766900000000 ] - [ 0.0013319200000000, 0.0024282600000000, -0.0003137100000000 ] - [ 0.0013310300000000, -0.0024264500000000, 0.0006812700000000 ] - [ 0.0020887700000000, 0.0034037400000000, -0.0000723900000000 ] - [ -0.0009293000000000, 0.0002264300000000, 0.0000828900000000 ] - [ -0.0014334100000000, -0.0000640100000000, -0.0017397900000000 ] - [ -0.0009143100000000, -0.0002258000000000, 0.0000672300000000 ] - [ -0.0014275200000000, 0.0000604500000000, -0.0017346600000000 ] - [ -0.0016120000000000, 0.0001479500000000, 0.0018704400000000 ] - [ -0.0007299500000000, -0.0001415200000000, 0.0000677500000000 ] - [ -0.0016265000000000, -0.0001479000000000, 0.0018851600000000 ] - [ -0.0007367400000000, 0.0001448600000000, 0.0000614800000000 ] - [ 0.0012055500000000, -0.0001777100000000, 0.0016473900000000 ] - [ 0.0013835000000000, -0.0001787100000000, -0.0019029500000000 ] - [ 0.0011968500000000, 0.0001776700000000, 0.0016310900000000 ] - [ 0.0013636800000000, 0.0001789900000000, -0.0018714200000000 ] - [ 0.0000599700000000, 0.0032117800000000, -0.0024107400000000 ] - [ -0.0049578400000000, 0.0160338900000000, 0.0011349500000000 ] - [ 0.0010540300000000, -0.0018331200000000, -0.0004221200000000 ] - [ 0.0069468300000000, -0.0010940300000000, -0.0019339000000000 ] - [ 0.0023388000000000, 0.0000414700000000, 0.0009603900000000 ] - [ 0.0055479700000000, -0.0007171600000000, -0.0007061400000000 ] - [ 0.0013691000000000, -0.0013902000000000, -0.0010463200000000 ] - [ -0.0062054300000000, -0.0140507900000000, 0.0025183500000000 ] - [ -0.0024618300000000, 0.0008899400000000, -0.0010705800000000 ] - [ -0.0006510900000000, 0.0010808800000000, -0.0005086600000000 ] - [ -0.0023987000000000, -0.0008399200000000, -0.0010193500000000 ] - [ -0.0006476100000000, -0.0010631900000000, -0.0005091700000000 ] - [ -0.0011138900000000, -0.0009633900000000, 0.0003589800000000 ] - [ -0.0019283500000000, -0.0007312000000000, 0.0008668600000000 ] - [ -0.0011765000000000, 0.0009145100000000, 0.0003077000000000 ] - [ -0.0019329900000000, 0.0007134700000000, 0.0008678600000000 ]- atom: 93 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004457300000000, -0.0003273900000000, -0.0000468900000000 ] - [ 0.0033922000000000, -0.0007660500000000, -0.0001374200000000 ] - [ -0.0009436600000000, 0.0003796700000000, -0.0000202100000000 ] - [ 0.0024346100000000, 0.0011545000000000, 0.0000554700000000 ] - [ -0.0009607100000000, -0.0012394300000000, 0.0000393300000000 ] - [ -0.0013251300000000, -0.0000213400000000, -0.0000040800000000 ] - [ -0.0003681400000000, 0.0012064400000000, -0.0004037500000000 ] - [ -0.0013605800000000, 0.0000275800000000, -0.0000050300000000 ] - [ 0.0118833600000000, -0.0011018400000000, -0.0032091100000000 ] - [ 0.0017295800000000, -0.0013786400000000, -0.0000950700000000 ] - [ -0.0018651700000000, 0.0005774400000000, -0.0001231400000000 ] - [ -0.0016288000000000, -0.0004701400000000, -0.0001031400000000 ] - [ 0.0641033000000000, 0.1076792400000000, 0.0306407500000000 ] - [ -0.0006928900000000, -0.0000219100000000, -0.0002230600000000 ] - [ 0.0020763200000000, -0.0018072400000000, 0.0001317000000000 ] - [ -0.0005444800000000, -0.0003405200000000, -0.0000637300000000 ] - [ -0.0007005900000000, -0.0006955600000000, 0.0000279200000000 ] - [ -0.0006360400000000, 0.0008867400000000, 0.0001093600000000 ] - [ -0.0007066600000000, -0.0005478100000000, 0.0002433600000000 ] - [ -0.0006544900000000, -0.0009438800000000, 0.0001038700000000 ] - [ 0.2048586600000000, -0.0438114500000000, 0.1588395200000000 ] - [ -0.0017780100000000, -0.0008571700000000, 0.0007614500000000 ] - [ 0.0038026800000000, 0.0012132000000000, 0.0019199300000000 ] - [ -0.0033936500000000, 0.0009043600000000, 0.0020867500000000 ] - [ -0.0016393500000000, 0.0005365700000000, -0.0008766500000000 ] - [ -0.0005261400000000, 0.0003196800000000, 0.0001146800000000 ] - [ -0.0022807600000000, -0.0006693500000000, -0.0013733800000000 ] - [ -0.0004630400000000, -0.0003289600000000, 0.0000665600000000 ] - [ -0.0005012100000000, -0.0007863900000000, -0.0001001300000000 ] - [ -0.0000866200000000, -0.0000096000000000, -0.0001176800000000 ] - [ -0.0005144800000000, 0.0008103800000000, -0.0000973100000000 ] - [ 0.0003530000000000, 0.0010789900000000, -0.0002253100000000 ] - [ -0.0001382300000000, 0.0002071800000000, 0.0000715100000000 ] - [ 0.0006900000000000, -0.0000300400000000, 0.0002273900000000 ] - [ -0.0001611300000000, -0.0001131000000000, 0.0000389300000000 ] - [ 0.0007919800000000, 0.0005469700000000, 0.0001150500000000 ] - [ -0.0003372800000000, -0.0003647700000000, -0.0000200100000000 ] - [ -0.0012084300000000, -0.0005563500000000, 0.0007327900000000 ] - [ -0.0002839100000000, 0.0003720300000000, 0.0000238700000000 ] - [ -0.0017594000000000, 0.0006312700000000, 0.0011524600000000 ] - [ -0.0007353200000000, 0.0003162900000000, -0.0004460400000000 ] - [ 0.0022222200000000, -0.0003874500000000, -0.0015360600000000 ] - [ -0.0008234900000000, -0.0002276500000000, -0.0004844000000000 ] - [ 0.0021531300000000, -0.0005446700000000, -0.0011492100000000 ] - [ 0.0216767600000000, -0.0105696300000000, 0.0163004900000000 ] - [ -0.0001217800000000, -0.0010382100000000, 0.0000206000000000 ] - [ -0.0003501500000000, -0.0008906200000000, -0.0009925000000000 ] - [ 0.0056277200000000, -0.0100146000000000, -0.0014942200000000 ] - [ 0.0013756100000000, -0.0015017900000000, -0.0000407000000000 ] - [ 0.0012170600000000, 0.0008157700000000, -0.0002826300000000 ] - [ 0.0017898700000000, 0.0018221600000000, 0.0001279800000000 ] - [ 0.0009940000000000, -0.0003150500000000, -0.0002523800000000 ] - [ -0.0059985100000000, 0.0152373800000000, 0.0037586600000000 ] - [ 0.0004455300000000, 0.0005930000000000, -0.0007697300000000 ] - [ -0.0009907700000000, 0.0017635900000000, 0.0004972500000000 ] - [ -0.0012991900000000, -0.0023901700000000, 0.0005360000000000 ] - [ 0.0020077600000000, -0.0003373900000000, -0.0032188500000000 ] - [ -0.0018301700000000, -0.0014791500000000, -0.0005117800000000 ] - [ 0.0035760500000000, 0.0003149500000000, 0.0064959800000000 ] - [ -0.0015754300000000, 0.0002396100000000, -0.0014446500000000 ] - [ -0.0043101900000000, 0.0001380000000000, 0.0006211700000000 ] - [ -0.0005208000000000, -0.0000641600000000, -0.0002513400000000 ] - [ 0.0031329900000000, 0.0096324200000000, -0.0017354000000000 ] - [ 0.0002698800000000, -0.0005925200000000, -0.0004300100000000 ] - [ 0.0006353900000000, -0.0005724900000000, 0.0007108700000000 ] - [ -0.0043341800000000, 0.0008153800000000, 0.0056310700000000 ] - [ 0.0012767100000000, 0.0001293300000000, 0.0016995600000000 ] - [ 0.0062959400000000, 0.0004072600000000, -0.0062399700000000 ] - [ 0.0009744100000000, -0.0004366500000000, 0.0002439700000000 ] - [ 0.0009568800000000, 0.0012898200000000, 0.0001054800000000 ] - [ 0.0007798800000000, -0.0000099200000000, 0.0002151100000000 ] - [ 0.0013109700000000, -0.0015792100000000, -0.0000382900000000 ] - [ -0.0000618600000000, 0.0005526500000000, -0.0000815700000000 ] - [ -0.0012957200000000, -0.0004993000000000, 0.0001696500000000 ] - [ 0.0002569700000000, 0.0001958100000000, -0.0001276900000000 ] - [ -0.0015975200000000, 0.0010692000000000, 0.0000978100000000 ] - [ -0.0009604600000000, 0.0017514200000000, -0.0005126300000000 ] - [ -0.0006739400000000, -0.0011990400000000, -0.0004820700000000 ] - [ 0.0008274900000000, -0.0014384600000000, 0.0006242800000000 ] - [ 0.0003011900000000, 0.0007990000000000, 0.0006157900000000 ] - [ 0.0011775900000000, 0.0000383200000000, -0.0015748300000000 ] - [ 0.0008997900000000, 0.0001725600000000, 0.0001070500000000 ] - [ 0.0011709400000000, -0.0001032000000000, -0.0015929500000000 ] - [ 0.0007945600000000, -0.0001647600000000, 0.0000137900000000 ] - [ 0.0005207300000000, -0.0001705600000000, 0.0002814200000000 ] - [ 0.0015485700000000, 0.0002918700000000, 0.0017796800000000 ] - [ 0.0004955100000000, 0.0001598800000000, 0.0002784400000000 ] - [ 0.0016123700000000, -0.0001940900000000, 0.0018310800000000 ] - [ -0.0012803700000000, -0.0001952700000000, -0.0018203500000000 ] - [ -0.0009514500000000, -0.0001615800000000, 0.0012935100000000 ] - [ -0.0012993800000000, 0.0002040100000000, -0.0017524100000000 ] - [ -0.0009472700000000, 0.0001470200000000, 0.0012875100000000 ] - [ -0.3121157700000000, -0.0630210800000000, -0.2066599400000000 ] - [ 0.0011217500000000, 0.0008766400000000, -0.0009074100000000 ] - [ -0.0048332200000000, -0.0000320600000000, -0.0013379500000000 ] - [ 0.0026587000000000, -0.0024158500000000, -0.0002259600000000 ] - [ 0.0017520000000000, 0.0000453600000000, 0.0010270800000000 ] - [ -0.0043859400000000, -0.0002698800000000, 0.0011305000000000 ] - [ 0.0033646700000000, 0.0010999900000000, 0.0007861000000000 ] - [ -0.0027994600000000, 0.0005200500000000, 0.0009783900000000 ] - [ 0.0006162900000000, 0.0009198100000000, -0.0004779700000000 ] - [ 0.0023352300000000, 0.0011848300000000, -0.0006914700000000 ] - [ 0.0005646300000000, -0.0009546100000000, -0.0005023300000000 ] - [ 0.0031942800000000, -0.0010074800000000, -0.0016169000000000 ] - [ 0.0011128600000000, -0.0005856800000000, 0.0006145700000000 ] - [ 0.0008336000000000, -0.0010158800000000, 0.0004084000000000 ] - [ 0.0012280900000000, 0.0004324200000000, 0.0007015200000000 ] - [ 0.0007747900000000, 0.0010610200000000, 0.0004342700000000 ]- atom: 93 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010191300000000, 0.0003248700000000, 0.0000455200000000 ] - [ -0.0039601800000000, 0.0007838200000000, 0.0001350600000000 ] - [ 0.0015264700000000, -0.0003791700000000, 0.0000204900000000 ] - [ -0.0030108900000000, -0.0011601000000000, -0.0000590900000000 ] - [ 0.0015324300000000, 0.0012438700000000, -0.0000448300000000 ] - [ 0.0007489300000000, 0.0000212900000000, 0.0000042000000000 ] - [ 0.0009460400000000, -0.0012117400000000, 0.0004092400000000 ] - [ 0.0007850000000000, -0.0000268300000000, 0.0000048000000000 ] - [ -0.0123329700000000, 0.0015127300000000, 0.0034325700000000 ] - [ -0.0017282600000000, 0.0013636000000000, 0.0000953300000000 ] - [ 0.0018691500000000, -0.0005811000000000, 0.0001225600000000 ] - [ 0.0016311100000000, 0.0004724900000000, 0.0001034600000000 ] - [ -0.0624119300000000, -0.1090436400000000, -0.0309733000000000 ] - [ 0.0008934500000000, -0.0008285200000000, 0.0000250900000000 ] - [ -0.0022768800000000, 0.0026684500000000, -0.0003312800000000 ] - [ 0.0007431600000000, 0.0011948100000000, -0.0001364600000000 ] - [ 0.0008994800000000, 0.0015556000000000, 0.0001712700000000 ] - [ 0.0004405000000000, -0.0000352400000000, 0.0000899800000000 ] - [ 0.0008987200000000, -0.0002809500000000, -0.0000487900000000 ] - [ 0.0004592600000000, 0.0000940400000000, 0.0000954700000000 ] - [ -0.1940561900000000, 0.0407198000000000, -0.1456751600000000 ] - [ 0.0004964300000000, -0.0000859700000000, 0.0001640100000000 ] - [ -0.0025119100000000, -0.0002703600000000, -0.0009923800000000 ] - [ 0.0021295300000000, 0.0000366700000000, -0.0011789400000000 ] - [ 0.0003592300000000, 0.0004070700000000, -0.0000426500000000 ] - [ 0.0018062000000000, 0.0006234600000000, -0.0010343700000000 ] - [ 0.0010059500000000, -0.0002735700000000, 0.0004550000000000 ] - [ 0.0017425700000000, -0.0006137600000000, -0.0009857100000000 ] - [ 0.0003055800000000, -0.0000634100000000, -0.0000992000000000 ] - [ 0.0002870800000000, -0.0008459600000000, -0.0000824800000000 ] - [ 0.0003193400000000, 0.0000383700000000, -0.0001019100000000 ] - [ -0.0001551000000000, -0.0002340100000000, 0.0000273800000000 ] - [ 0.0003353500000000, 0.0006432800000000, 0.0001280400000000 ] - [ -0.0008827300000000, 0.0008707100000000, -0.0000266800000000 ] - [ 0.0003587900000000, -0.0007370100000000, 0.0001607200000000 ] - [ -0.0009890700000000, -0.0014021100000000, 0.0000851800000000 ] - [ 0.0016167800000000, -0.0005778100000000, 0.0009392800000000 ] - [ -0.0000689900000000, -0.0003862700000000, 0.0001863600000000 ] - [ 0.0015628300000000, 0.0005709400000000, 0.0008946300000000 ] - [ 0.0004865000000000, 0.0003112200000000, -0.0002362500000000 ] - [ -0.0005428700000000, 0.0006269200000000, -0.0004725700000000 ] - [ -0.0009486800000000, 0.0013064300000000, 0.0006152200000000 ] - [ -0.0004593700000000, -0.0007175100000000, -0.0004390000000000 ] - [ -0.0008716500000000, -0.0003989400000000, 0.0002293100000000 ] - [ -0.0220694300000000, 0.0117954500000000, -0.0159556200000000 ] - [ 0.0004772200000000, 0.0021736000000000, 0.0002349100000000 ] - [ -0.0000004400000000, -0.0002730800000000, 0.0012449500000000 ] - [ -0.0052810300000000, 0.0088869700000000, 0.0017577700000000 ] - [ -0.0010167300000000, 0.0003410600000000, -0.0002193200000000 ] - [ -0.0015728800000000, -0.0019776600000000, 0.0000221500000000 ] - [ -0.0014377500000000, -0.0006683700000000, -0.0003887500000000 ] - [ -0.0013470300000000, 0.0014698800000000, -0.0000077100000000 ] - [ 0.0059913900000000, -0.0153167200000000, -0.0048004400000000 ] - [ -0.0004207700000000, -0.0005780900000000, -0.0002317800000000 ] - [ 0.0009913700000000, -0.0017619700000000, 0.0004991200000000 ] - [ 0.0012994700000000, 0.0023899700000000, 0.0004601400000000 ] - [ -0.0012643500000000, 0.0004110200000000, 0.0013539000000000 ] - [ 0.0011421100000000, 0.0015593800000000, -0.0012901900000000 ] - [ -0.0029481800000000, -0.0004058000000000, -0.0084037500000000 ] - [ 0.0008758300000000, -0.0003133800000000, -0.0003604200000000 ] - [ 0.0036601100000000, -0.0002248500000000, 0.0011810700000000 ] - [ 0.0012190400000000, -0.0000116500000000, 0.0020534300000000 ] - [ -0.0037271400000000, -0.0094591800000000, 0.0034936700000000 ] - [ 0.0004283900000000, 0.0006793500000000, 0.0022471900000000 ] - [ -0.0006422400000000, 0.0002188200000000, -0.0007185700000000 ] - [ 0.0042654500000000, -0.0011550400000000, -0.0055273700000000 ] - [ -0.0012721000000000, 0.0002253300000000, -0.0016944700000000 ] - [ -0.0063895500000000, -0.0000576300000000, 0.0062571300000000 ] - [ -0.0013312600000000, 0.0016027700000000, 0.0000157400000000 ] - [ -0.0006016300000000, -0.0001285000000000, 0.0001548400000000 ] - [ -0.0011344400000000, -0.0011496300000000, 0.0000447100000000 ] - [ -0.0009586800000000, 0.0004222300000000, 0.0002990400000000 ] - [ 0.0004148300000000, -0.0017069100000000, -0.0001784800000000 ] - [ 0.0009537100000000, -0.0006442300000000, -0.0004313300000000 ] - [ 0.0001147500000000, 0.0009885700000000, -0.0001305700000000 ] - [ 0.0012442600000000, 0.0000920300000000, -0.0003577300000000 ] - [ 0.0009632400000000, -0.0017541000000000, -0.0004834700000000 ] - [ 0.0006814800000000, 0.0012087300000000, -0.0005140600000000 ] - [ -0.0008148300000000, 0.0014203100000000, 0.0003716000000000 ] - [ -0.0003210700000000, -0.0008304700000000, 0.0003798100000000 ] - [ -0.0004770700000000, 0.0000423100000000, -0.0002312700000000 ] - [ -0.0015978100000000, -0.0000901300000000, -0.0019136000000000 ] - [ -0.0004720600000000, 0.0000227800000000, -0.0002118500000000 ] - [ -0.0014916300000000, 0.0000824600000000, -0.0018195300000000 ] - [ -0.0012155100000000, 0.0000904800000000, 0.0015221600000000 ] - [ -0.0008510800000000, -0.0003762700000000, 0.0000240600000000 ] - [ -0.0011903400000000, -0.0000787400000000, 0.0015246800000000 ] - [ -0.0009173900000000, 0.0002771900000000, -0.0000289200000000 ] - [ 0.0012813600000000, -0.0001576900000000, 0.0018207900000000 ] - [ 0.0009514100000000, -0.0001927000000000, -0.0012920200000000 ] - [ 0.0013047100000000, 0.0001489500000000, 0.0017574500000000 ] - [ 0.0009503100000000, 0.0002079500000000, -0.0012890000000000 ] - [ 0.2998531400000000, 0.0669579000000000, 0.1930224000000000 ] - [ 0.0001565000000000, 0.0009258700000000, -0.0004683500000000 ] - [ 0.0035492600000000, -0.0017672900000000, -0.0000440000000000 ] - [ -0.0013932800000000, 0.0006274600000000, -0.0011548700000000 ] - [ -0.0004692100000000, -0.0018437400000000, 0.0003489400000000 ] - [ 0.0031032900000000, -0.0015052800000000, 0.0002524600000000 ] - [ -0.0020949700000000, 0.0006693500000000, 0.0005938800000000 ] - [ 0.0015163700000000, 0.0012854100000000, 0.0004007000000000 ] - [ -0.0018962300000000, 0.0008798000000000, -0.0008989900000000 ] - [ -0.0010571300000000, 0.0006046500000000, -0.0006881300000000 ] - [ -0.0018475100000000, -0.0008474700000000, -0.0008771400000000 ] - [ -0.0019231200000000, -0.0007833700000000, 0.0002471900000000 ] - [ 0.0001677900000000, -0.0012086400000000, 0.0007588200000000 ] - [ -0.0021105200000000, -0.0007762100000000, 0.0009669500000000 ] - [ 0.0000557300000000, 0.0013674500000000, 0.0006783200000000 ] - [ -0.0020534800000000, 0.0007328300000000, 0.0009426300000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005459400000000, -0.0006103500000000, -0.0001693100000000 ] - [ -0.0006253800000000, 0.0017835200000000, -0.0006222000000000 ] - [ 0.0007735300000000, 0.0003910500000000, 0.0000254800000000 ] - [ 0.0006953300000000, -0.0013494700000000, 0.0001774600000000 ] - [ -0.0002607000000000, 0.0004350700000000, -0.0000308700000000 ] - [ -0.0004013900000000, -0.0001301700000000, -0.0000132100000000 ] - [ 0.0003177300000000, -0.0004750700000000, 0.0000903800000000 ] - [ -0.0003163100000000, 0.0001292300000000, -0.0000200800000000 ] - [ -0.0028010800000000, 0.0084718000000000, 0.0039154800000000 ] - [ 0.0001597700000000, -0.0030586000000000, 0.0001427400000000 ] - [ -0.0001252100000000, -0.0002677900000000, 0.0000297400000000 ] - [ -0.0001040400000000, 0.0002655100000000, 0.0000337900000000 ] - [ 0.0741897500000000, 0.3185682800000000, 0.0390721800000000 ] - [ 0.0001654500000000, -0.0004695300000000, -0.0000819900000000 ] - [ -0.0001199500000000, 0.0014944200000000, 0.0003643200000000 ] - [ 0.0001509100000000, 0.0004399500000000, -0.0000795800000000 ] - [ 0.0000389000000000, 0.0014033400000000, -0.0000169100000000 ] - [ -0.0001325600000000, 0.0004453400000000, 0.0000892700000000 ] - [ -0.0014695600000000, 0.0022356400000000, -0.0001557600000000 ] - [ -0.0001273200000000, -0.0004558100000000, 0.0000973700000000 ] - [ -0.0150542800000000, 0.0508011900000000, -0.0120675900000000 ] - [ -0.0002729400000000, -0.0003045800000000, 0.0002249200000000 ] - [ 0.0013623200000000, 0.0003857700000000, 0.0004259600000000 ] - [ -0.0005054000000000, 0.0003805100000000, 0.0003508500000000 ] - [ -0.0013083700000000, 0.0005106200000000, -0.0005857600000000 ] - [ 0.0005425300000000, 0.0004425800000000, -0.0004222300000000 ] - [ -0.0006324300000000, -0.0004968300000000, -0.0004482300000000 ] - [ 0.0004613500000000, -0.0004214200000000, -0.0003468700000000 ] - [ -0.0001314800000000, -0.0004482500000000, -0.0001027700000000 ] - [ 0.0007082500000000, -0.0016057900000000, -0.0001859900000000 ] - [ -0.0001288800000000, 0.0004647100000000, -0.0001088900000000 ] - [ -0.0000526700000000, -0.0003413300000000, -0.0001225100000000 ] - [ -0.0000211400000000, 0.0003619800000000, 0.0001267300000000 ] - [ 0.0011168600000000, -0.0012629500000000, 0.0002276900000000 ] - [ -0.0000027500000000, -0.0003160200000000, 0.0001030600000000 ] - [ -0.0003853400000000, -0.0014213400000000, 0.0002122200000000 ] - [ 0.0006681000000000, -0.0005010000000000, 0.0004962400000000 ] - [ -0.0007307000000000, -0.0005206800000000, 0.0005210500000000 ] - [ 0.0006093900000000, 0.0004892900000000, 0.0004415500000000 ] - [ 0.0000189600000000, 0.0004722500000000, 0.0000687200000000 ] - [ -0.0009017800000000, 0.0005624100000000, -0.0005424400000000 ] - [ -0.0009813500000000, -0.0014041600000000, -0.0003031900000000 ] - [ -0.0011816900000000, -0.0006414700000000, -0.0008163600000000 ] - [ 0.0009420300000000, -0.0007071500000000, -0.0006391100000000 ] - [ -0.0046806200000000, -0.0014480800000000, -0.0025852900000000 ] - [ -0.0003529200000000, -0.0019504400000000, -0.0001215400000000 ] - [ -0.0030531600000000, -0.0018124100000000, 0.0007865500000000 ] - [ 0.0001975100000000, 0.0000151400000000, 0.0001964900000000 ] - [ 0.0008285700000000, -0.0009912700000000, -0.0000885800000000 ] - [ -0.0001600900000000, -0.0007099200000000, -0.0001364300000000 ] - [ 0.0002167300000000, 0.0005098000000000, -0.0001161500000000 ] - [ 0.0001687500000000, -0.0001030500000000, -0.0001538100000000 ] - [ 0.0017998500000000, -0.0036904200000000, -0.0003224800000000 ] - [ 0.0024793200000000, 0.0044797000000000, -0.0003857200000000 ] - [ -0.0005015000000000, 0.0009452100000000, 0.0004996400000000 ] - [ 0.0000117900000000, 0.0000462700000000, 0.0005055200000000 ] - [ 0.0063139000000000, -0.0013484200000000, -0.0092530000000000 ] - [ -0.0017527100000000, 0.0020274800000000, -0.0028285100000000 ] - [ -0.0000984300000000, -0.0007299500000000, -0.0011740700000000 ] - [ -0.0010724100000000, 0.0012776700000000, -0.0010779700000000 ] - [ -0.0002446400000000, -0.0018085000000000, 0.0011047900000000 ] - [ 0.0000397300000000, 0.0007657600000000, 0.0001504400000000 ] - [ 0.0148067600000000, 0.0180476300000000, -0.0049723800000000 ] - [ -0.0015531600000000, 0.0002252400000000, -0.0005078300000000 ] - [ 0.0017272200000000, 0.0008057800000000, 0.0022996100000000 ] - [ -0.0097733800000000, 0.0024580300000000, 0.0150941000000000 ] - [ 0.0007307400000000, 0.0002475200000000, 0.0009413600000000 ] - [ -0.0002501400000000, -0.0005747600000000, 0.0002123400000000 ] - [ -0.0003414500000000, 0.0011052900000000, 0.0000935200000000 ] - [ 0.0002316800000000, 0.0007474800000000, 0.0001328000000000 ] - [ -0.0000608300000000, -0.0003725500000000, 0.0001307900000000 ] - [ -0.0003283900000000, -0.0002839800000000, 0.0002669500000000 ] - [ 0.0001740600000000, 0.0001034600000000, -0.0001176200000000 ] - [ 0.0013604600000000, 0.0010325700000000, -0.0003361400000000 ] - [ 0.0014003300000000, 0.0026685500000000, -0.0000281000000000 ] - [ -0.0003399000000000, 0.0009686300000000, -0.0000837500000000 ] - [ 0.0003672800000000, -0.0006883700000000, -0.0004605000000000 ] - [ -0.0001031000000000, -0.0001975400000000, -0.0004825000000000 ] - [ 0.0004066600000000, -0.0006437100000000, 0.0004918500000000 ] - [ -0.0014323300000000, -0.0023687900000000, 0.0004302800000000 ] - [ 0.0004910300000000, -0.0000248000000000, -0.0009780700000000 ] - [ -0.0003324900000000, 0.0000713400000000, -0.0009232400000000 ] - [ 0.0004727900000000, 0.0000214700000000, -0.0009808800000000 ] - [ -0.0003220400000000, -0.0000652000000000, -0.0008861000000000 ] - [ -0.0002363700000000, -0.0000364300000000, 0.0007993000000000 ] - [ 0.0003796500000000, -0.0000958700000000, 0.0009325600000000 ] - [ -0.0002412700000000, 0.0000311400000000, 0.0007921300000000 ] - [ 0.0003372400000000, 0.0001025100000000, 0.0009231600000000 ] - [ -0.0000140100000000, -0.0001613900000000, -0.0000104200000000 ] - [ -0.0001363300000000, -0.0001861900000000, 0.0001835900000000 ] - [ -0.0000463400000000, 0.0001645600000000, -0.0000605600000000 ] - [ -0.0001140200000000, 0.0001858800000000, 0.0001651000000000 ] - [ -0.0597134200000000, -0.3969162700000000, -0.0301645400000000 ] - [ 0.0006674500000000, 0.0022094500000000, -0.0006861200000000 ] - [ -0.0015107500000000, -0.0010762400000000, -0.0009120300000000 ] - [ -0.0008823800000000, 0.0002270200000000, -0.0011466600000000 ] - [ 0.0015903600000000, -0.0012038300000000, 0.0007682400000000 ] - [ -0.0012609200000000, 0.0038801000000000, 0.0024186400000000 ] - [ 0.0004262300000000, -0.0017854900000000, 0.0012865000000000 ] - [ -0.0010295700000000, 0.0021867200000000, 0.0007041000000000 ] - [ -0.0006283300000000, 0.0009504100000000, -0.0007129200000000 ] - [ 0.0003520500000000, 0.0007408500000000, -0.0005315100000000 ] - [ -0.0005956500000000, -0.0009597700000000, -0.0006716100000000 ] - [ 0.0005249000000000, -0.0007680400000000, -0.0006731800000000 ] - [ 0.0009550900000000, -0.0009930000000000, 0.0006940800000000 ] - [ -0.0005277600000000, -0.0008387300000000, 0.0006800500000000 ] - [ 0.0011148800000000, 0.0010131800000000, 0.0009034900000000 ] - [ -0.0004827800000000, 0.0008468600000000, 0.0006269400000000 ]- atom: 93 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011208400000000, 0.0006078400000000, 0.0001673700000000 ] - [ 0.0000486700000000, -0.0017722400000000, 0.0005901900000000 ] - [ -0.0001847700000000, -0.0003914500000000, -0.0000248200000000 ] - [ -0.0012835000000000, 0.0013508200000000, -0.0001808800000000 ] - [ 0.0008419800000000, -0.0004263300000000, 0.0000279000000000 ] - [ -0.0001742900000000, 0.0001300300000000, 0.0000132100000000 ] - [ 0.0002624400000000, 0.0004675400000000, -0.0000853100000000 ] - [ -0.0002587200000000, -0.0001281600000000, 0.0000198800000000 ] - [ 0.0025412200000000, -0.0084125500000000, -0.0038218600000000 ] - [ -0.0001506700000000, 0.0030493000000000, -0.0001429900000000 ] - [ 0.0001319600000000, 0.0002629200000000, -0.0000288700000000 ] - [ 0.0001085500000000, -0.0002615700000000, -0.0000322900000000 ] - [ -0.0840642900000000, -0.3427190500000000, -0.0444054000000000 ] - [ 0.0000371400000000, -0.0003838100000000, -0.0001161500000000 ] - [ -0.0000794700000000, -0.0006287800000000, -0.0005610200000000 ] - [ 0.0000494400000000, 0.0004163700000000, -0.0001203900000000 ] - [ 0.0001650500000000, -0.0005341700000000, 0.0002158800000000 ] - [ -0.0000634400000000, 0.0004065100000000, 0.0001099200000000 ] - [ 0.0016582000000000, -0.0030658500000000, 0.0003533900000000 ] - [ -0.0000673500000000, -0.0003898800000000, 0.0001015500000000 ] - [ 0.0143019100000000, -0.0514190600000000, 0.0113798900000000 ] - [ -0.0010083400000000, -0.0006364400000000, 0.0007012600000000 ] - [ -0.0000963000000000, 0.0005604000000000, 0.0004967100000000 ] - [ -0.0007535500000000, 0.0005595900000000, 0.0005562100000000 ] - [ 0.0000274000000000, 0.0004327000000000, -0.0003341700000000 ] - [ 0.0007415700000000, 0.0005009600000000, -0.0005011600000000 ] - [ -0.0006429400000000, -0.0004462500000000, -0.0004735300000000 ] - [ 0.0008188800000000, -0.0005199500000000, -0.0005731200000000 ] - [ -0.0000642100000000, -0.0003999200000000, -0.0000963500000000 ] - [ -0.0005054500000000, 0.0007442000000000, -0.0000142000000000 ] - [ -0.0000661600000000, 0.0003818900000000, -0.0000900000000000 ] - [ 0.0002492500000000, 0.0011886500000000, -0.0000768700000000 ] - [ 0.0002186200000000, 0.0004894500000000, 0.0000725400000000 ] - [ -0.0013078800000000, 0.0021110900000000, -0.0000235700000000 ] - [ 0.0002006800000000, -0.0005340500000000, 0.0000964300000000 ] - [ 0.0001851800000000, 0.0005639400000000, -0.0000125600000000 ] - [ 0.0006135800000000, -0.0004409900000000, 0.0004251000000000 ] - [ -0.0005483700000000, -0.0004215400000000, 0.0003998500000000 ] - [ 0.0006712000000000, 0.0004532900000000, 0.0004787800000000 ] - [ -0.0012922400000000, 0.0004703500000000, 0.0008499700000000 ] - [ -0.0003784700000000, 0.0003810600000000, -0.0003784500000000 ] - [ 0.0022440500000000, 0.0023355300000000, -0.0006143600000000 ] - [ -0.0001007300000000, -0.0003030100000000, -0.0001071300000000 ] - [ 0.0003339600000000, -0.0002346600000000, -0.0002795100000000 ] - [ 0.0041234500000000, 0.0027451400000000, 0.0027234500000000 ] - [ 0.0007160400000000, 0.0031277700000000, 0.0003841000000000 ] - [ 0.0027225300000000, 0.0006597300000000, -0.0005333500000000 ] - [ 0.0001164100000000, -0.0010935700000000, 0.0000750700000000 ] - [ -0.0004669700000000, -0.0001722400000000, -0.0001715400000000 ] - [ -0.0001986800000000, -0.0004505500000000, -0.0001230100000000 ] - [ 0.0001361800000000, 0.0006444000000000, -0.0001437200000000 ] - [ -0.0005238700000000, 0.0012545100000000, -0.0001054700000000 ] - [ -0.0017738700000000, 0.0035771300000000, -0.0007219300000000 ] - [ -0.0024935300000000, -0.0045096600000000, -0.0006116700000000 ] - [ 0.0004978200000000, -0.0009379400000000, 0.0004958600000000 ] - [ -0.0000131200000000, -0.0000487800000000, 0.0004901800000000 ] - [ -0.0055777700000000, 0.0014211700000000, 0.0074018700000000 ] - [ 0.0010467500000000, -0.0019219700000000, 0.0010111400000000 ] - [ 0.0007903900000000, 0.0006450200000000, -0.0007009000000000 ] - [ 0.0003728500000000, -0.0013532700000000, -0.0007240600000000 ] - [ -0.0004206500000000, 0.0017190600000000, 0.0006786000000000 ] - [ 0.0006572500000000, -0.0008412000000000, 0.0016484300000000 ] - [ -0.0154795900000000, -0.0179527400000000, 0.0067101800000000 ] - [ 0.0022425600000000, -0.0001368800000000, 0.0023090000000000 ] - [ -0.0017252900000000, -0.0011518800000000, -0.0022978500000000 ] - [ 0.0097078700000000, -0.0027779600000000, -0.0149907100000000 ] - [ -0.0007255400000000, 0.0001058500000000, -0.0009350400000000 ] - [ 0.0001805100000000, 0.0009258400000000, -0.0001666500000000 ] - [ -0.0000181600000000, 0.0000583000000000, 0.0001653400000000 ] - [ 0.0001254100000000, 0.0004129100000000, 0.0001264800000000 ] - [ -0.0002995600000000, -0.0007864800000000, 0.0001284100000000 ] - [ 0.0006803800000000, -0.0008688100000000, -0.0000067200000000 ] - [ 0.0001796500000000, -0.0012547600000000, -0.0001425300000000 ] - [ -0.0017058500000000, -0.0021845400000000, 0.0000751600000000 ] - [ -0.0010317700000000, -0.0014922800000000, -0.0002304700000000 ] - [ -0.0000130800000000, 0.0001910300000000, -0.0001763400000000 ] - [ -0.0003674400000000, 0.0006895600000000, -0.0005352800000000 ] - [ 0.0001093600000000, 0.0002072100000000, -0.0005133200000000 ] - [ -0.0003935400000000, 0.0006239200000000, 0.0005031700000000 ] - [ 0.0014213700000000, 0.0023483600000000, 0.0005651500000000 ] - [ 0.0002067200000000, 0.0001083800000000, -0.0008251000000000 ] - [ -0.0003724900000000, 0.0000126800000000, -0.0008866800000000 ] - [ 0.0002252200000000, -0.0001040800000000, -0.0008223400000000 ] - [ -0.0003812400000000, -0.0000182500000000, -0.0009219600000000 ] - [ -0.0004660200000000, -0.0000457600000000, 0.0010082200000000 ] - [ 0.0003138700000000, 0.0000096500000000, 0.0008670600000000 ] - [ -0.0004576300000000, 0.0000529400000000, 0.0010123400000000 ] - [ 0.0003558700000000, -0.0000169100000000, 0.0008767000000000 ] - [ 0.0000176700000000, -0.0001899100000000, 0.0000166600000000 ] - [ 0.0001391800000000, -0.0001663600000000, -0.0001870400000000 ] - [ 0.0000525500000000, 0.0001873300000000, 0.0000688500000000 ] - [ 0.0001174900000000, 0.0001675800000000, -0.0001690200000000 ] - [ 0.0706492400000000, 0.4213486400000000, 0.0356792500000000 ] - [ 0.0006139600000000, -0.0004105500000000, -0.0006909800000000 ] - [ 0.0002318400000000, -0.0007269600000000, -0.0004684700000000 ] - [ 0.0021570800000000, -0.0020045300000000, -0.0002353400000000 ] - [ -0.0003053300000000, -0.0005959800000000, 0.0006081000000000 ] - [ -0.0000205000000000, -0.0056092300000000, -0.0010131100000000 ] - [ 0.0008478000000000, 0.0035475600000000, 0.0000954400000000 ] - [ -0.0002561000000000, -0.0003841600000000, 0.0006763100000000 ] - [ -0.0006613100000000, 0.0008423500000000, -0.0006655300000000 ] - [ 0.0009290500000000, 0.0010436800000000, -0.0008491700000000 ] - [ -0.0006979200000000, -0.0008372700000000, -0.0007098800000000 ] - [ 0.0007475800000000, -0.0010176400000000, -0.0006967000000000 ] - [ 0.0003296900000000, -0.0007941400000000, 0.0006813000000000 ] - [ -0.0007615200000000, -0.0009470000000000, 0.0006973500000000 ] - [ 0.0001754400000000, 0.0007842600000000, 0.0004777000000000 ] - [ -0.0008093000000000, 0.0009475900000000, 0.0007539000000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000267000000000, -0.0001132400000000, -0.0000441000000000 ] - [ -0.0000966000000000, 0.0002224600000000, 0.0000259100000000 ] - [ 0.0000583900000000, 0.0000931300000000, 0.0000338300000000 ] - [ 0.0004855100000000, 0.0002929500000000, 0.0003992700000000 ] - [ 0.0001219800000000, -0.0004004700000000, 0.0003215400000000 ] - [ -0.0004893400000000, -0.0000013200000000, 0.0000013000000000 ] - [ 0.0003116100000000, 0.0003659700000000, -0.0004091000000000 ] - [ -0.0004508300000000, 0.0000074200000000, -0.0000035800000000 ] - [ -0.0008338300000000, 0.0019659200000000, 0.0051412400000000 ] - [ 0.0000871500000000, -0.0006377300000000, 0.0000809500000000 ] - [ -0.0004310100000000, 0.0002399600000000, -0.0000471300000000 ] - [ -0.0001727100000000, -0.0001159500000000, -0.0000237100000000 ] - [ 0.0316188700000000, 0.0638220500000000, 0.0333276400000000 ] - [ -0.0001461800000000, -0.0005102000000000, -0.0002282200000000 ] - [ 0.0002011100000000, 0.0005482200000000, -0.0016624000000000 ] - [ 0.0000024300000000, 0.0001083600000000, -0.0000088800000000 ] - [ -0.0000889100000000, 0.0003824500000000, 0.0001394400000000 ] - [ -0.0001957800000000, 0.0004812300000000, 0.0001013500000000 ] - [ -0.0001880500000000, 0.0002138200000000, -0.0000832100000000 ] - [ -0.0002118400000000, -0.0005573900000000, 0.0001017400000000 ] - [ 0.1533370100000000, -0.0344463300000000, 0.1418077100000000 ] - [ -0.0002340400000000, -0.0004626900000000, -0.0001214000000000 ] - [ 0.0010538900000000, -0.0000730700000000, -0.0001960100000000 ] - [ -0.0019717300000000, 0.0007056300000000, 0.0016047500000000 ] - [ -0.0009242600000000, 0.0004999500000000, -0.0005626300000000 ] - [ 0.0004273000000000, 0.0004429700000000, -0.0003602100000000 ] - [ -0.0008415900000000, -0.0004913100000000, -0.0004705800000000 ] - [ 0.0004309800000000, -0.0004432800000000, -0.0003551600000000 ] - [ -0.0001526300000000, -0.0004606200000000, -0.0000977600000000 ] - [ 0.0000027700000000, -0.0002501300000000, -0.0001206800000000 ] - [ -0.0001636500000000, 0.0004991600000000, -0.0000999300000000 ] - [ -0.0000485000000000, 0.0002952100000000, -0.0000708300000000 ] - [ 0.0001051300000000, 0.0004569300000000, 0.0001032500000000 ] - [ 0.0003908100000000, 0.0001587500000000, 0.0000240900000000 ] - [ 0.0000736600000000, -0.0003534800000000, 0.0000680400000000 ] - [ 0.0000051800000000, -0.0002560700000000, 0.0001561700000000 ] - [ 0.0004838600000000, -0.0004547800000000, 0.0003846200000000 ] - [ -0.0008235200000000, -0.0005058500000000, 0.0005680900000000 ] - [ 0.0004886600000000, 0.0004568100000000, 0.0003862200000000 ] - [ -0.0006570700000000, 0.0005103600000000, 0.0003328200000000 ] - [ -0.0005199400000000, 0.0004718200000000, -0.0004277000000000 ] - [ 0.0004326500000000, 0.0000603300000000, -0.0003384200000000 ] - [ -0.0005405700000000, -0.0003149000000000, -0.0003572700000000 ] - [ 0.0008421700000000, -0.0004792200000000, -0.0005752000000000 ] - [ 0.0179298300000000, -0.0066582200000000, 0.0087310800000000 ] - [ -0.0004077600000000, 0.0001228000000000, 0.0001239400000000 ] - [ -0.0020939400000000, -0.0007571300000000, 0.0003740100000000 ] - [ 0.0032455700000000, -0.0071039400000000, -0.0007207600000000 ] - [ 0.0004696800000000, -0.0007984100000000, -0.0001015900000000 ] - [ 0.0000456100000000, -0.0004106600000000, -0.0001511900000000 ] - [ 0.0004037600000000, 0.0007636800000000, -0.0001260000000000 ] - [ 0.0000738400000000, 0.0003317500000000, -0.0001527200000000 ] - [ -0.0019257800000000, 0.0096306900000000, 0.0023393700000000 ] - [ 0.0011467900000000, 0.0017937800000000, -0.0004685900000000 ] - [ -0.0002363600000000, 0.0004291300000000, 0.0004980500000000 ] - [ -0.0001910900000000, -0.0003453800000000, 0.0004937700000000 ] - [ 0.0020918300000000, -0.0002492600000000, -0.0028093000000000 ] - [ 0.0007404500000000, -0.0011016000000000, -0.0002395200000000 ] - [ -0.0002135900000000, -0.0001011500000000, 0.0046107200000000 ] - [ -0.0006403700000000, 0.0002153300000000, -0.0009169500000000 ] - [ -0.0014954300000000, -0.0001110600000000, 0.0061321300000000 ] - [ 0.0002714100000000, 0.0000577500000000, 0.0006484600000000 ] - [ 0.0010751300000000, 0.0028448900000000, -0.0022840500000000 ] - [ 0.0008944200000000, 0.0002380500000000, 0.0019523100000000 ] - [ -0.0012355700000000, -0.0003562400000000, -0.0017295600000000 ] - [ -0.0010606200000000, 0.0010089500000000, 0.0018703600000000 ] - [ 0.0002019700000000, 0.0001736200000000, 0.0002734100000000 ] - [ 0.0037572200000000, 0.0003902400000000, -0.0013462000000000 ] - [ -0.0000241100000000, 0.0005143600000000, 0.0001344800000000 ] - [ 0.0003430800000000, 0.0007368200000000, 0.0001001700000000 ] - [ 0.0000073100000000, -0.0004322000000000, 0.0001439700000000 ] - [ 0.0002655200000000, -0.0006888700000000, 0.0001784500000000 ] - [ 0.0000439800000000, -0.0009153600000000, -0.0000116600000000 ] - [ -0.0004833800000000, -0.0010059200000000, -0.0004300300000000 ] - [ -0.0001124300000000, 0.0001679200000000, -0.0001014400000000 ] - [ -0.0002123200000000, 0.0003552400000000, -0.0000582100000000 ] - [ -0.0000953200000000, 0.0001647000000000, -0.0004799100000000 ] - [ -0.0001351300000000, -0.0002510100000000, -0.0004990200000000 ] - [ -0.0003246900000000, 0.0003800300000000, 0.0005444600000000 ] - [ 0.0004406200000000, 0.0005776700000000, 0.0003478600000000 ] - [ 0.0004569300000000, 0.0000283800000000, -0.0009930600000000 ] - [ -0.0000546300000000, 0.0000685900000000, -0.0006561400000000 ] - [ 0.0004501500000000, -0.0001071800000000, -0.0010107100000000 ] - [ -0.0001670000000000, -0.0000557400000000, -0.0007458900000000 ] - [ -0.0002150300000000, -0.0000693700000000, 0.0008270400000000 ] - [ 0.0005694300000000, 0.0000937000000000, 0.0010501400000000 ] - [ -0.0002413200000000, 0.0000556000000000, 0.0008219100000000 ] - [ 0.0006262200000000, 0.0000216600000000, 0.0011077800000000 ] - [ -0.0002330200000000, -0.0001819500000000, -0.0003813900000000 ] - [ -0.0001304500000000, -0.0001807000000000, 0.0001794000000000 ] - [ -0.0002684400000000, 0.0001904900000000, -0.0003276300000000 ] - [ -0.0001350100000000, 0.0001618700000000, 0.0001764900000000 ] - [ -0.2052611200000000, -0.0325410700000000, -0.1976639800000000 ] - [ 0.0008547200000000, 0.0009025900000000, -0.0007676600000000 ] - [ -0.0012815600000000, -0.0006834100000000, 0.0004030800000000 ] - [ 0.0001722000000000, -0.0004400700000000, -0.0009796900000000 ] - [ 0.0009745000000000, -0.0008228900000000, 0.0006999000000000 ] - [ -0.0010821300000000, 0.0008355500000000, 0.0016279300000000 ] - [ 0.0007310700000000, 0.0002945400000000, 0.0010155000000000 ] - [ -0.0009274600000000, 0.0008879800000000, 0.0006769700000000 ] - [ -0.0004265300000000, 0.0008780400000000, -0.0006647000000000 ] - [ 0.0006366600000000, 0.0010551600000000, -0.0002174900000000 ] - [ -0.0004514400000000, -0.0009195400000000, -0.0006557600000000 ] - [ 0.0015650800000000, -0.0009082700000000, -0.0014186800000000 ] - [ 0.0005650000000000, -0.0008922400000000, 0.0006393800000000 ] - [ -0.0003572300000000, -0.0009064300000000, 0.0006447200000000 ] - [ 0.0006492700000000, 0.0006871600000000, 0.0006653900000000 ] - [ -0.0003842000000000, 0.0009627200000000, 0.0006310000000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005476100000000, 0.0001121800000000, 0.0000426800000000 ] - [ -0.0004307500000000, -0.0001615300000000, -0.0001358400000000 ] - [ 0.0005241900000000, -0.0000954900000000, -0.0000324800000000 ] - [ -0.0010669500000000, -0.0002939400000000, -0.0003989800000000 ] - [ 0.0004529900000000, 0.0004055300000000, -0.0003228000000000 ] - [ -0.0000865300000000, 0.0000016300000000, -0.0000009700000000 ] - [ 0.0002649000000000, -0.0003707500000000, 0.0004125800000000 ] - [ -0.0001248700000000, -0.0000071300000000, 0.0000036500000000 ] - [ 0.0008674600000000, -0.0019500100000000, -0.0051671300000000 ] - [ -0.0000797300000000, 0.0006349200000000, -0.0000808600000000 ] - [ 0.0004333400000000, -0.0002418800000000, 0.0000474200000000 ] - [ 0.0001750400000000, 0.0001190000000000, 0.0000244400000000 ] - [ -0.0312628400000000, -0.0625603600000000, -0.0320754700000000 ] - [ 0.0003448900000000, -0.0003387500000000, 0.0000302100000000 ] - [ -0.0003962800000000, 0.0003215000000000, 0.0014591100000000 ] - [ 0.0001950000000000, 0.0007435500000000, -0.0001904300000000 ] - [ 0.0002910700000000, 0.0004835000000000, 0.0000582700000000 ] - [ -0.0000000200000000, 0.0003686000000000, 0.0000979800000000 ] - [ 0.0003793300000000, -0.0010504100000000, 0.0002849500000000 ] - [ 0.0000162800000000, -0.0002906200000000, 0.0000975300000000 ] - [ -0.1428679500000000, 0.0323884100000000, -0.1379714600000000 ] - [ -0.0010439100000000, -0.0004783100000000, 0.0010427900000000 ] - [ 0.0002118700000000, 0.0010200500000000, 0.0011138900000000 ] - [ 0.0007053700000000, 0.0002358800000000, -0.0006932000000000 ] - [ -0.0003522800000000, 0.0004426400000000, -0.0003535000000000 ] - [ 0.0008516000000000, 0.0004996200000000, -0.0005591200000000 ] - [ -0.0004350400000000, -0.0004508500000000, -0.0004501500000000 ] - [ 0.0008473700000000, -0.0004986200000000, -0.0005635400000000 ] - [ -0.0000435800000000, -0.0003879900000000, -0.0001013000000000 ] - [ 0.0001952500000000, -0.0006016600000000, -0.0000785500000000 ] - [ -0.0000321300000000, 0.0003489500000000, -0.0000990000000000 ] - [ 0.0002453800000000, 0.0005543800000000, -0.0001285300000000 ] - [ 0.0000907300000000, 0.0003923800000000, 0.0000961700000000 ] - [ -0.0005794000000000, 0.0006851000000000, 0.0001766700000000 ] - [ 0.0001225500000000, -0.0004956300000000, 0.0001315300000000 ] - [ -0.0002015900000000, -0.0005944500000000, 0.0000433400000000 ] - [ 0.0007938100000000, -0.0004866900000000, 0.0005342200000000 ] - [ -0.0004531800000000, -0.0004354200000000, 0.0003501100000000 ] - [ 0.0007891600000000, 0.0004853900000000, 0.0005325400000000 ] - [ -0.0006201500000000, 0.0004321500000000, 0.0005857700000000 ] - [ -0.0007592600000000, 0.0004711100000000, -0.0004913900000000 ] - [ 0.0008329100000000, 0.0008635500000000, -0.0005761200000000 ] - [ -0.0007404300000000, -0.0006286000000000, -0.0005636800000000 ] - [ 0.0004348700000000, -0.0004624800000000, -0.0003433300000000 ] - [ -0.0183010600000000, 0.0078958200000000, -0.0084990400000000 ] - [ 0.0007648600000000, 0.0010468800000000, 0.0001362400000000 ] - [ 0.0017527700000000, -0.0004047800000000, -0.0001096500000000 ] - [ -0.0029030900000000, 0.0059627300000000, 0.0009882500000000 ] - [ -0.0001139500000000, -0.0003670300000000, -0.0001595400000000 ] - [ -0.0004029000000000, -0.0007574300000000, -0.0001096400000000 ] - [ -0.0000514500000000, 0.0003986900000000, -0.0001336900000000 ] - [ -0.0004300600000000, 0.0008324600000000, -0.0001073000000000 ] - [ 0.0019339300000000, -0.0097050300000000, -0.0033745900000000 ] - [ -0.0011507900000000, -0.0018056600000000, -0.0005279700000000 ] - [ 0.0002384200000000, -0.0004316100000000, 0.0004980400000000 ] - [ 0.0001913500000000, 0.0003462800000000, 0.0005026700000000 ] - [ -0.0013646100000000, 0.0003230300000000, 0.0009601500000000 ] - [ -0.0014396200000000, 0.0011837000000000, -0.0015658800000000 ] - [ 0.0008541100000000, 0.0000136300000000, -0.0063977500000000 ] - [ -0.0000609100000000, -0.0002892900000000, -0.0008897900000000 ] - [ 0.0007295200000000, 0.0000345300000000, -0.0042343800000000 ] - [ 0.0004228500000000, -0.0001344400000000, 0.0011530500000000 ] - [ -0.0016855800000000, -0.0026477300000000, 0.0040496000000000 ] - [ -0.0001986300000000, -0.0001550500000000, -0.0001476900000000 ] - [ 0.0012355000000000, -0.0000022600000000, 0.0017260400000000 ] - [ 0.0010019600000000, -0.0013447800000000, -0.0017785100000000 ] - [ -0.0001964700000000, 0.0001825300000000, -0.0002654200000000 ] - [ -0.0037872900000000, -0.0000429200000000, 0.0012951800000000 ] - [ -0.0003313400000000, 0.0006532200000000, 0.0001258800000000 ] - [ 0.0000114500000000, 0.0004307500000000, 0.0001608800000000 ] - [ -0.0003620200000000, -0.0007308400000000, 0.0001164600000000 ] - [ 0.0000872200000000, -0.0004740700000000, 0.0000818600000000 ] - [ 0.0003111600000000, -0.0002455600000000, -0.0002488700000000 ] - [ 0.0001369800000000, -0.0001525300000000, 0.0001680200000000 ] - [ 0.0004760000000000, 0.0010109600000000, -0.0001573300000000 ] - [ -0.0001394700000000, 0.0008086500000000, -0.0002017600000000 ] - [ 0.0000932900000000, -0.0001606700000000, -0.0005163800000000 ] - [ 0.0001396100000000, 0.0002583600000000, -0.0004968600000000 ] - [ 0.0003315200000000, -0.0003904100000000, 0.0004514400000000 ] - [ -0.0004521700000000, -0.0005969000000000, 0.0006468900000000 ] - [ 0.0002400200000000, 0.0000517600000000, -0.0008126700000000 ] - [ -0.0006440300000000, 0.0000125900000000, -0.0011512600000000 ] - [ 0.0002448500000000, 0.0000273000000000, -0.0007925600000000 ] - [ -0.0005310400000000, -0.0000254800000000, -0.0010610100000000 ] - [ -0.0004818700000000, -0.0000095900000000, 0.0009790100000000 ] - [ 0.0001250500000000, -0.0001764900000000, 0.0007536400000000 ] - [ -0.0004538300000000, 0.0000253200000000, 0.0009819500000000 ] - [ 0.0000675500000000, 0.0000606900000000, 0.0006959700000000 ] - [ 0.0002347100000000, -0.0001722400000000, 0.0003841500000000 ] - [ 0.0001305600000000, -0.0001745700000000, -0.0001798600000000 ] - [ 0.0002730100000000, 0.0001638700000000, 0.0003336500000000 ] - [ 0.0001379700000000, 0.0001944000000000, -0.0001793700000000 ] - [ 0.1942776900000000, 0.0330672800000000, 0.1920266800000000 ] - [ 0.0004182100000000, 0.0008985700000000, -0.0006098000000000 ] - [ 0.0000090100000000, -0.0011278300000000, -0.0017795100000000 ] - [ 0.0011052100000000, -0.0013581800000000, -0.0003943700000000 ] - [ 0.0002987600000000, -0.0009830000000000, 0.0006772300000000 ] - [ -0.0002070300000000, -0.0025964900000000, -0.0002390700000000 ] - [ 0.0005424400000000, 0.0014853800000000, 0.0003584600000000 ] - [ -0.0003514700000000, 0.0009167600000000, 0.0007049400000000 ] - [ -0.0008506200000000, 0.0009248600000000, -0.0007144900000000 ] - [ 0.0006360500000000, 0.0007374600000000, -0.0011618000000000 ] - [ -0.0008296000000000, -0.0008862600000000, -0.0007266200000000 ] - [ -0.0002962600000000, -0.0008853100000000, 0.0000446500000000 ] - [ 0.0007111000000000, -0.0009032200000000, 0.0007377900000000 ] - [ -0.0009193400000000, -0.0008892200000000, 0.0007333500000000 ] - [ 0.0006295000000000, 0.0011161500000000, 0.0007155800000000 ] - [ -0.0008938100000000, 0.0008338300000000, 0.0007487000000000 ]