# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c00d71a-cb2f-454d-8cb7-c7e317e310ef/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 Ca2Hf7O16 / R-3 (148) / materials id 27221](https://mdr.nims.go.jp/datasets/ffb44e6c-ba56-4bd7-9986-2c7c5249b756) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.141988263333336, 1.814027783333331, 8.729774183333324 ] # a - [ -3.141988266666663, 1.814027763333331, 8.729774183333324 ] # b - [ 0.000000003333337, -3.628055546666668, 8.729774183333324 ] # c points: - symbol: O # 1 coordinates: [ 0.851057500000000, 0.588760840000002, 0.151967470000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.151967470000000, 0.851057500000001, 0.588760840000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.588760840000000, 0.151967470000002, 0.851057500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.148942500000000, 0.411239160000001, 0.848032530000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.848032530000000, 0.148942500000001, 0.411239160000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.411239160000000, 0.848032530000001, 0.148942500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.759497340000000, 0.328655160000001, 0.033144720000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.033144720000000, 0.759497340000001, 0.328655160000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.328655160000000, 0.033144720000001, 0.759497340000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.761708830000000, 0.761708840000001, 0.761708830000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.238291170000000, 0.238291160000002, 0.238291170000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.573739290000000, 0.573739290000002, 0.573739290000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.426260710000000, 0.426260710000001, 0.426260710000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.671344840000000, 0.966855280000002, 0.240502660000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.966855280000000, 0.240502660000002, 0.671344840000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.240502660000000, 0.671344840000002, 0.966855280000000 ] mass: 15.999400 - symbol: Ca # 17 coordinates: [ 0.333314840000000, 0.333314830000002, 0.333314840000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.666685160000000, 0.666685170000001, 0.666685160000000 ] mass: 40.078000 - symbol: Hf # 19 coordinates: [ 0.742475640000000, 0.487594270000001, 0.112690490000000 ] mass: 178.490000 - symbol: Hf # 20 coordinates: [ 0.112690490000000, 0.742475640000001, 0.487594270000000 ] mass: 178.490000 - symbol: Hf # 21 coordinates: [ 0.487594270000000, 0.112690490000001, 0.742475640000000 ] mass: 178.490000 - symbol: Hf # 22 coordinates: [ 0.257524360000000, 0.512405730000002, 0.887309510000000 ] mass: 178.490000 - symbol: Hf # 23 coordinates: [ 0.887309510000000, 0.257524360000002, 0.512405730000000 ] mass: 178.490000 - symbol: Hf # 24 coordinates: [ 0.512405730000000, 0.887309510000001, 0.257524360000000 ] mass: 178.490000 - symbol: Hf # 25 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ 0.159134903414808, 0.091876579500013, 0.038183500092101 ] # a* - [ -0.159134903999639, 0.091876579207598, 0.038183500092102 ] # b* - [ 0.000000000584831, -0.183753158707611, 0.038183500092101 ] # c*unit_cell: lattice: - [ 6.283976530000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.141988270000000, 5.442083310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.189322550000000 ] # c points: - symbol: O # 1 coordinates: [ 0.320462230000000, 0.378627800000000, 0.530595270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.621372200000000, 0.941834430000000, 0.530595270000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.058165570000000, 0.679537770000000, 0.530595270000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.679537770000000, 0.621372200000000, 0.469404730000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.378627800000000, 0.058165570000000, 0.469404730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.941834430000000, 0.320462230000000, 0.469404730000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.385731600000000, 0.340621020000000, 0.373765740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.659378980000000, 0.045110580000000, 0.373765740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.954889420000000, 0.614268400000000, 0.373765740000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428375500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571624500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.573739290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426260710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.045110580000000, 0.385731600000000, 0.626234260000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.340621020000000, 0.954889420000000, 0.626234260000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.614268400000000, 0.659378980000000, 0.626234260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.987128900000000, 0.711961130000000, 0.863928600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.288038870000000, 0.275167770000000, 0.863928600000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 19 coordinates: [ 0.724832230000000, 0.012871100000000, 0.863928600000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.346204430000000, 0.954705530000000, 0.802738070000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 21 coordinates: [ 0.045294470000000, 0.391498900000000, 0.802738070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.608501100000000, 0.653795570000000, 0.802738070000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 23 coordinates: [ 0.052398270000000, 0.673954360000000, 0.707099070000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.326045640000000, 0.378443910000000, 0.707099070000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 25 coordinates: [ 0.621556090000000, 0.947601730000000, 0.707099070000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761708840000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904957830000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907072620000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.759594050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.711777240000000, 0.719064930000000, 0.959567600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 31 coordinates: [ 0.007287690000000, 0.288222760000000, 0.959567600000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.280935070000000, 0.992712310000000, 0.959567600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 33 coordinates: [ 0.653795570000000, 0.045294470000000, 0.197261930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.954705530000000, 0.608501100000000, 0.197261930000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 35 coordinates: [ 0.391498900000000, 0.346204430000000, 0.197261930000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 36 coordinates: [ 0.012871100000000, 0.288038870000000, 0.136071400000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 37 coordinates: [ 0.711961130000000, 0.724832230000000, 0.136071400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.275167770000000, 0.987128900000000, 0.136071400000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 39 coordinates: [ 0.719064930000000, 0.007287690000000, 0.040432400000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 40 coordinates: [ 0.992712310000000, 0.711777240000000, 0.040432400000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 41 coordinates: [ 0.288222760000000, 0.280935070000000, 0.040432400000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095042170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238291160000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.240405950000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.092927380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.378443910000000, 0.052398270000000, 0.292900930000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 47 coordinates: [ 0.673954360000000, 0.621556090000000, 0.292900930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 48 coordinates: [ 0.947601730000000, 0.326045640000000, 0.292900930000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ca # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666648170000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333351830000000 ] mass: 40.078000 reduced_to: 50 - symbol: Ca # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999981500000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666685170000000 ] mass: 40.078000 reduced_to: 50 - symbol: Ca # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333314830000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000018500000000 ] mass: 40.078000 reduced_to: 50 - symbol: Hf # 55 coordinates: [ 0.294888840000000, 0.334896310000000, 0.447586800000000 ] mass: 178.490000 reduced_to: 55 - symbol: Hf # 56 coordinates: [ 0.665103690000000, 0.959992530000000, 0.447586800000000 ] mass: 178.490000 reduced_to: 56 - symbol: Hf # 57 coordinates: [ 0.040007470000000, 0.705111160000000, 0.447586800000000 ] mass: 178.490000 reduced_to: 57 - symbol: Hf # 58 coordinates: [ 0.705111160000000, 0.665103690000000, 0.552413200000000 ] mass: 178.490000 reduced_to: 58 - symbol: Hf # 59 coordinates: [ 0.334896310000000, 0.040007470000000, 0.552413200000000 ] mass: 178.490000 reduced_to: 59 - symbol: Hf # 60 coordinates: [ 0.959992530000000, 0.294888840000000, 0.552413200000000 ] mass: 178.490000 reduced_to: 60 - symbol: Hf # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 178.490000 reduced_to: 61 - symbol: Hf # 62 coordinates: [ 0.961555510000000, 0.668229640000000, 0.780920130000000 ] mass: 178.490000 reduced_to: 55 - symbol: Hf # 63 coordinates: [ 0.331770360000000, 0.293325870000000, 0.780920130000000 ] mass: 178.490000 reduced_to: 56 - symbol: Hf # 64 coordinates: [ 0.706674130000000, 0.038444490000000, 0.780920130000000 ] mass: 178.490000 reduced_to: 57 - symbol: Hf # 65 coordinates: [ 0.371777830000000, 0.998437030000000, 0.885746540000000 ] mass: 178.490000 reduced_to: 58 - symbol: Hf # 66 coordinates: [ 0.001562970000000, 0.373340800000000, 0.885746540000000 ] mass: 178.490000 reduced_to: 59 - symbol: Hf # 67 coordinates: [ 0.626659200000000, 0.628222170000000, 0.885746540000000 ] mass: 178.490000 reduced_to: 60 - symbol: Hf # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 178.490000 reduced_to: 61 - symbol: Hf # 69 coordinates: [ 0.628222170000000, 0.001562970000000, 0.114253460000000 ] mass: 178.490000 reduced_to: 55 - symbol: Hf # 70 coordinates: [ 0.998437030000000, 0.626659200000000, 0.114253460000000 ] mass: 178.490000 reduced_to: 56 - symbol: Hf # 71 coordinates: [ 0.373340800000000, 0.371777830000000, 0.114253460000000 ] mass: 178.490000 reduced_to: 57 - symbol: Hf # 72 coordinates: [ 0.038444490000000, 0.331770360000000, 0.219079870000000 ] mass: 178.490000 reduced_to: 58 - symbol: Hf # 73 coordinates: [ 0.668229640000000, 0.706674130000000, 0.219079870000000 ] mass: 178.490000 reduced_to: 59 - symbol: Hf # 74 coordinates: [ 0.293325870000000, 0.961555510000000, 0.219079870000000 ] mass: 178.490000 reduced_to: 60 - symbol: Hf # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 61supercell: lattice: - [ 6.283976530000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.141988270000000, 5.442083310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.189322550000000 ] # c points: - symbol: O # 1 coordinates: [ 0.320462230000000, 0.378627800000000, 0.530595270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.621372200000000, 0.941834430000000, 0.530595270000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.058165570000000, 0.679537770000000, 0.530595270000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.679537770000000, 0.621372200000000, 0.469404730000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.378627800000000, 0.058165570000000, 0.469404730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.941834430000000, 0.320462230000000, 0.469404730000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.385731600000000, 0.340621020000000, 0.373765740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.659378980000000, 0.045110580000000, 0.373765740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.954889420000000, 0.614268400000000, 0.373765740000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428375500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571624500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.573739290000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426260710000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.045110580000000, 0.385731600000000, 0.626234260000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.340621020000000, 0.954889420000000, 0.626234260000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.614268400000000, 0.659378980000000, 0.626234260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.987128900000000, 0.711961130000000, 0.863928600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.288038870000000, 0.275167770000000, 0.863928600000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 19 coordinates: [ 0.724832230000000, 0.012871100000000, 0.863928600000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.346204430000000, 0.954705530000000, 0.802738070000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 21 coordinates: [ 0.045294470000000, 0.391498900000000, 0.802738070000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.608501100000000, 0.653795570000000, 0.802738070000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 23 coordinates: [ 0.052398270000000, 0.673954360000000, 0.707099070000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.326045640000000, 0.378443910000000, 0.707099070000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 25 coordinates: [ 0.621556090000000, 0.947601730000000, 0.707099070000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761708840000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904957830000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907072620000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.759594050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.711777240000000, 0.719064930000000, 0.959567600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 31 coordinates: [ 0.007287690000000, 0.288222760000000, 0.959567600000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.280935070000000, 0.992712310000000, 0.959567600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 33 coordinates: [ 0.653795570000000, 0.045294470000000, 0.197261930000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.954705530000000, 0.608501100000000, 0.197261930000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 35 coordinates: [ 0.391498900000000, 0.346204430000000, 0.197261930000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 36 coordinates: [ 0.012871100000000, 0.288038870000000, 0.136071400000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 37 coordinates: [ 0.711961130000000, 0.724832230000000, 0.136071400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.275167770000000, 0.987128900000000, 0.136071400000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 39 coordinates: [ 0.719064930000000, 0.007287690000000, 0.040432400000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 40 coordinates: [ 0.992712310000000, 0.711777240000000, 0.040432400000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 41 coordinates: [ 0.288222760000000, 0.280935070000000, 0.040432400000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095042170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238291160000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.240405950000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.092927380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.378443910000000, 0.052398270000000, 0.292900930000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 47 coordinates: [ 0.673954360000000, 0.621556090000000, 0.292900930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 48 coordinates: [ 0.947601730000000, 0.326045640000000, 0.292900930000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ca # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666648170000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333351830000000 ] mass: 40.078000 reduced_to: 50 - symbol: Ca # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999981500000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666685170000000 ] mass: 40.078000 reduced_to: 50 - symbol: Ca # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333314830000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000018500000000 ] mass: 40.078000 reduced_to: 50 - symbol: Hf # 55 coordinates: [ 0.294888840000000, 0.334896310000000, 0.447586800000000 ] mass: 178.490000 reduced_to: 55 - symbol: Hf # 56 coordinates: [ 0.665103690000000, 0.959992530000000, 0.447586800000000 ] mass: 178.490000 reduced_to: 56 - symbol: Hf # 57 coordinates: [ 0.040007470000000, 0.705111160000000, 0.447586800000000 ] mass: 178.490000 reduced_to: 57 - symbol: Hf # 58 coordinates: [ 0.705111160000000, 0.665103690000000, 0.552413200000000 ] mass: 178.490000 reduced_to: 58 - symbol: Hf # 59 coordinates: [ 0.334896310000000, 0.040007470000000, 0.552413200000000 ] mass: 178.490000 reduced_to: 59 - symbol: Hf # 60 coordinates: [ 0.959992530000000, 0.294888840000000, 0.552413200000000 ] mass: 178.490000 reduced_to: 60 - symbol: Hf # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 178.490000 reduced_to: 61 - symbol: Hf # 62 coordinates: [ 0.961555510000000, 0.668229640000000, 0.780920130000000 ] mass: 178.490000 reduced_to: 55 - symbol: Hf # 63 coordinates: [ 0.331770360000000, 0.293325870000000, 0.780920130000000 ] mass: 178.490000 reduced_to: 56 - symbol: Hf # 64 coordinates: [ 0.706674130000000, 0.038444490000000, 0.780920130000000 ] mass: 178.490000 reduced_to: 57 - symbol: Hf # 65 coordinates: [ 0.371777830000000, 0.998437030000000, 0.885746540000000 ] mass: 178.490000 reduced_to: 58 - symbol: Hf # 66 coordinates: [ 0.001562970000000, 0.373340800000000, 0.885746540000000 ] mass: 178.490000 reduced_to: 59 - symbol: Hf # 67 coordinates: [ 0.626659200000000, 0.628222170000000, 0.885746540000000 ] mass: 178.490000 reduced_to: 60 - symbol: Hf # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 178.490000 reduced_to: 61 - symbol: Hf # 69 coordinates: [ 0.628222170000000, 0.001562970000000, 0.114253460000000 ] mass: 178.490000 reduced_to: 55 - symbol: Hf # 70 coordinates: [ 0.998437030000000, 0.626659200000000, 0.114253460000000 ] mass: 178.490000 reduced_to: 56 - symbol: Hf # 71 coordinates: [ 0.373340800000000, 0.371777830000000, 0.114253460000000 ] mass: 178.490000 reduced_to: 57 - symbol: Hf # 72 coordinates: [ 0.038444490000000, 0.331770360000000, 0.219079870000000 ] mass: 178.490000 reduced_to: 58 - symbol: Hf # 73 coordinates: [ 0.668229640000000, 0.706674130000000, 0.219079870000000 ] mass: 178.490000 reduced_to: 59 - symbol: Hf # 74 coordinates: [ 0.293325870000000, 0.961555510000000, 0.219079870000000 ] mass: 178.490000 reduced_to: 60 - symbol: Hf # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 61displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.1535953200000000, -0.0328583900000000, 0.0126788700000000 ] - [ 0.0028329300000000, 0.0054244000000000, 0.0000061900000000 ] - [ 0.0078084400000000, -0.0083425600000000, -0.0001993900000000 ] - [ 0.0104778500000000, 0.0144146900000000, -0.0163818000000000 ] - [ 0.0035604600000000, -0.0096974900000000, -0.0093260000000000 ] - [ 0.0157969500000000, 0.0025792900000000, 0.0153952200000000 ] - [ -0.0000679700000000, -0.0001810900000000, 0.0017043600000000 ] - [ 0.0003161100000000, 0.0003458800000000, -0.0000042600000000 ] - [ 0.0004639900000000, -0.0003593300000000, -0.0002515600000000 ] - [ 0.0008963500000000, -0.0021553700000000, 0.0008004600000000 ] - [ 0.0532486500000000, -0.0081269900000000, 0.0117116700000000 ] - [ 0.0002661900000000, 0.0278745800000000, -0.0077125400000000 ] - [ 0.0001205500000000, 0.0026087300000000, -0.0000244600000000 ] - [ 0.0026682700000000, -0.0015020200000000, -0.0091840900000000 ] - [ 0.0000013300000000, -0.0011896900000000, 0.0054612200000000 ] - [ -0.0004232200000000, 0.0015525800000000, 0.0040770600000000 ] - [ -0.0000596300000000, 0.0001195900000000, 0.0002020500000000 ] - [ -0.0000871800000000, -0.0001189400000000, 0.0001970800000000 ] - [ 0.0001373300000000, -0.0000199800000000, 0.0002118600000000 ] - [ 0.0000425900000000, -0.0001433100000000, -0.0000321400000000 ] - [ 0.0000930600000000, 0.0001245000000000, -0.0000448900000000 ] - [ -0.0001370000000000, 0.0000099600000000, -0.0000300900000000 ] - [ -0.0001327800000000, -0.0005711500000000, -0.0000509300000000 ] - [ -0.0003220200000000, -0.0003037300000000, 0.0000072100000000 ] - [ 0.0000129300000000, -0.0000004100000000, 0.0002752100000000 ] - [ 0.0000474700000000, -0.0000044200000000, -0.0001081500000000 ] - [ 0.0000008200000000, -0.0000015700000000, 0.0001161100000000 ] - [ -0.0000018200000000, -0.0000011500000000, -0.0000337800000000 ] - [ -0.0000113600000000, 0.0000456200000000, 0.0002452900000000 ] - [ 0.0000416500000000, -0.0000488000000000, 0.0001387900000000 ] - [ -0.0000623200000000, -0.0000119600000000, 0.0001368400000000 ] - [ 0.0000199500000000, 0.0000593900000000, 0.0001368900000000 ] - [ -0.0000589300000000, 0.0001234200000000, 0.0001593900000000 ] - [ -0.0000849500000000, -0.0001102300000000, 0.0001592800000000 ] - [ 0.0001409400000000, -0.0000151300000000, 0.0001641800000000 ] - [ 0.0000606300000000, -0.0001300900000000, -0.0000821300000000 ] - [ 0.0000812400000000, 0.0001161200000000, -0.0000762200000000 ] - [ -0.0001422200000000, 0.0000140000000000, -0.0000751700000000 ] - [ -0.0000824500000000, -0.0000617500000000, 0.0000596900000000 ] - [ 0.0000945200000000, -0.0000408400000000, 0.0000589800000000 ] - [ -0.0000114800000000, 0.0001027300000000, 0.0000596900000000 ] - [ -0.0000013300000000, -0.0000002500000000, -0.0000242600000000 ] - [ 0.0000057100000000, -0.0000162800000000, 0.0001247200000000 ] - [ 0.0000055700000000, 0.0000117400000000, -0.0000508200000000 ] - [ 0.0000015700000000, 0.0000008800000000, 0.0001314000000000 ] - [ -0.0000010600000000, 0.0000089400000000, 0.0001376100000000 ] - [ -0.0001307400000000, -0.0000983700000000, 0.0001516500000000 ] - [ 0.0000894200000000, 0.0000497000000000, 0.0000524100000000 ] - [ -0.0011660700000000, -0.0002226600000000, -0.0010613900000000 ] - [ -0.0000304400000000, 0.0000779100000000, -0.0001766500000000 ] - [ -0.0000011200000000, -0.0000014000000000, -0.0000675800000000 ] - [ 0.0007931000000000, -0.0008566100000000, 0.0004728400000000 ] - [ 0.0000059400000000, -0.0001178300000000, 0.0001537500000000 ] - [ 0.0000013100000000, 0.0000008000000000, -0.0000915900000000 ] - [ 0.0167665500000000, -0.0004333500000000, 0.0005447700000000 ] - [ -0.0017759900000000, -0.0072362200000000, -0.0001899100000000 ] - [ -0.0055071200000000, 0.0064084500000000, -0.0003129700000000 ] - [ 0.0122969900000000, -0.0135239700000000, -0.0034980300000000 ] - [ 0.0130284500000000, 0.0072097900000000, -0.0046574900000000 ] - [ 0.0192444500000000, 0.0146462800000000, -0.0005602600000000 ] - [ 0.0002592600000000, 0.0001455900000000, -0.0000813000000000 ] - [ -0.0000109500000000, -0.0000769300000000, 0.0001076000000000 ] - [ 0.0000819200000000, 0.0000541500000000, 0.0000731400000000 ] - [ -0.0001196400000000, -0.0000466600000000, -0.0000200200000000 ] - [ -0.0000148500000000, 0.0000377700000000, -0.0003272300000000 ] - [ -0.0000243500000000, -0.0000385600000000, -0.0003209100000000 ] - [ 0.0000416900000000, 0.0000017700000000, -0.0003266700000000 ] - [ 0.0022307200000000, 0.0044963000000000, 0.0002884100000000 ] - [ 0.0000354400000000, -0.0000390600000000, 0.0000444300000000 ] - [ 0.0000176500000000, 0.0000490900000000, 0.0000441400000000 ] - [ -0.0000539100000000, -0.0000132800000000, 0.0000421700000000 ] - [ -0.0000349100000000, 0.0000360600000000, -0.0002892700000000 ] - [ -0.0000227300000000, -0.0000236700000000, -0.0003517100000000 ] - [ 0.0000382400000000, -0.0000088400000000, -0.0003484500000000 ] - [ 0.0000006600000000, -0.0000003600000000, -0.0001585300000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000318270, 0.0000000000000000 ] forces: - [ 0.1556053800000000, 0.0337949400000000, -0.0142330300000000 ] - [ -0.0030883000000000, -0.0058173700000000, 0.0001540700000000 ] - [ -0.0076489900000000, 0.0084047000000000, 0.0003638200000000 ] - [ -0.0104689700000000, -0.0145543300000000, 0.0159630300000000 ] - [ -0.0034940300000000, 0.0099013000000000, 0.0090342100000000 ] - [ -0.0162770300000000, -0.0025752000000000, -0.0159878800000000 ] - [ -0.0001400600000000, 0.0000314300000000, -0.0015851000000000 ] - [ -0.0001562900000000, -0.0003648300000000, -0.0000843400000000 ] - [ -0.0005416700000000, 0.0005127400000000, 0.0001615400000000 ] - [ -0.0008734700000000, 0.0021146600000000, -0.0009797100000000 ] - [ -0.0530742000000000, 0.0081093300000000, -0.0111878900000000 ] - [ -0.0000357700000000, -0.0277749900000000, 0.0075721000000000 ] - [ -0.0000883600000000, -0.0025641700000000, 0.0001743500000000 ] - [ -0.0025415700000000, 0.0014029300000000, 0.0094163800000000 ] - [ -0.0001632900000000, 0.0012211200000000, -0.0054246300000000 ] - [ 0.0005015800000000, -0.0014117000000000, -0.0040300400000000 ] - [ -0.0000566500000000, 0.0001353900000000, 0.0000919100000000 ] - [ -0.0000772100000000, -0.0001102900000000, 0.0000970300000000 ] - [ 0.0001416100000000, -0.0000107000000000, 0.0000824900000000 ] - [ 0.0000731100000000, -0.0001148800000000, -0.0001526900000000 ] - [ 0.0000751800000000, 0.0001058800000000, -0.0001400500000000 ] - [ -0.0001430400000000, 0.0000221300000000, -0.0001550000000000 ] - [ 0.0000230900000000, 0.0004621400000000, 0.0000445000000000 ] - [ 0.0004847800000000, 0.0002697600000000, -0.0000146400000000 ] - [ -0.0000560400000000, 0.0001565200000000, -0.0002857500000000 ] - [ -0.0000476000000000, 0.0000035700000000, -0.0000645500000000 ] - [ 0.0000011700000000, 0.0000017200000000, 0.0000366100000000 ] - [ -0.0000001800000000, -0.0000013400000000, -0.0001184300000000 ] - [ 0.0000118000000000, -0.0000426700000000, -0.0000367700000000 ] - [ 0.0000121800000000, -0.0001018700000000, -0.0000364900000000 ] - [ -0.0000940800000000, 0.0000404800000000, -0.0000338200000000 ] - [ 0.0000837100000000, 0.0000607500000000, -0.0000352800000000 ] - [ -0.0000561600000000, 0.0001333800000000, 0.0000487800000000 ] - [ -0.0000819500000000, -0.0001196100000000, 0.0000488500000000 ] - [ 0.0001388300000000, -0.0000165600000000, 0.0000441000000000 ] - [ 0.0000566900000000, -0.0001255900000000, -0.0001889600000000 ] - [ 0.0000834400000000, 0.0001130300000000, -0.0001962800000000 ] - [ -0.0001372000000000, 0.0000160200000000, -0.0001965700000000 ] - [ -0.0000320000000000, -0.0000591700000000, -0.0001243300000000 ] - [ 0.0000683200000000, 0.0000014800000000, -0.0001257400000000 ] - [ -0.0000354500000000, 0.0000584000000000, -0.0001257500000000 ] - [ -0.0000004500000000, 0.0000004100000000, -0.0001121600000000 ] - [ -0.0000049800000000, 0.0000160200000000, 0.0000642400000000 ] - [ -0.0000049100000000, -0.0000147400000000, -0.0001415900000000 ] - [ 0.0000011800000000, 0.0000005500000000, 0.0000401200000000 ] - [ 0.0000486900000000, -0.0001488700000000, -0.0000913400000000 ] - [ -0.0000256000000000, 0.0001200000000000, -0.0001049200000000 ] - [ 0.0000016700000000, 0.0000666200000000, -0.0000092400000000 ] - [ 0.0011887100000000, 0.0002204700000000, 0.0012903300000000 ] - [ 0.0000233200000000, -0.0000637500000000, -0.0000919400000000 ] - [ -0.0000005100000000, -0.0000011900000000, 0.0000763000000000 ] - [ -0.0007984500000000, 0.0008736400000000, -0.0005566400000000 ] - [ -0.0000167800000000, 0.0001031800000000, -0.0000831700000000 ] - [ 0.0000011200000000, 0.0000011400000000, 0.0000524300000000 ] - [ -0.0166899800000000, 0.0003645000000000, -0.0003102800000000 ] - [ 0.0018601600000000, 0.0074103100000000, 0.0006329000000000 ] - [ 0.0054178700000000, -0.0064965400000000, 0.0007721000000000 ] - [ -0.0114558200000000, 0.0143917500000000, 0.0035273400000000 ] - [ -0.0125963800000000, -0.0079403500000000, 0.0046380000000000 ] - [ -0.0225018400000000, -0.0155852000000000, 0.0013708000000000 ] - [ -0.0001953000000000, -0.0001445500000000, 0.0000633100000000 ] - [ 0.0000642000000000, -0.0000023300000000, 0.0002388200000000 ] - [ -0.0000428800000000, 0.0000305700000000, 0.0002691600000000 ] - [ 0.0000257800000000, 0.0000364600000000, 0.0003665300000000 ] - [ -0.0000372500000000, 0.0000386400000000, -0.0000647000000000 ] - [ -0.0000131600000000, -0.0000466200000000, -0.0000705800000000 ] - [ 0.0000520600000000, 0.0000110300000000, -0.0000635000000000 ] - [ -0.0022702600000000, -0.0045501700000000, -0.0003069800000000 ] - [ 0.0000196200000000, -0.0000404300000000, 0.0002957900000000 ] - [ 0.0000209900000000, 0.0000394500000000, 0.0002960100000000 ] - [ -0.0000415000000000, -0.0000008800000000, 0.0002978500000000 ] - [ -0.0000150700000000, 0.0000453900000000, -0.0001068100000000 ] - [ -0.0000207300000000, -0.0000591900000000, -0.0000447400000000 ] - [ 0.0000565500000000, 0.0000163000000000, -0.0000508700000000 ] - [ -0.0000014100000000, -0.0000001700000000, 0.0001273700000000 ]- atom: 1 displacement: [ -0.0050000000071839, 0.0086602540336968, 0.0000000000000000 ] forces: - [ 0.0477808800000000, -0.0649528500000000, 0.0068282300000000 ] - [ -0.0034267900000000, 0.0069062800000000, 0.0001986600000000 ] - [ -0.0042844300000000, 0.0097977100000000, 0.0004585900000000 ] - [ 0.0073005500000000, -0.0014251700000000, -0.0049022500000000 ] - [ -0.0103465800000000, 0.0124890100000000, 0.0139138100000000 ] - [ -0.0056222600000000, -0.0045542500000000, -0.0063815700000000 ] - [ -0.0012149900000000, 0.0006874200000000, 0.0011396500000000 ] - [ -0.0002709200000000, 0.0002897600000000, -0.0004732800000000 ] - [ -0.0004273400000000, 0.0000756700000000, -0.0006518100000000 ] - [ -0.0010232100000000, 0.0021192900000000, -0.0029106400000000 ] - [ -0.0232487500000000, -0.0031222900000000, -0.0064477900000000 ] - [ 0.0167393300000000, 0.0212306800000000, -0.0105093400000000 ] - [ 0.0006150500000000, -0.0000071100000000, 0.0005468700000000 ] - [ -0.0025087400000000, -0.0008112600000000, 0.0056602000000000 ] - [ -0.0010943000000000, 0.0018292100000000, -0.0089358100000000 ] - [ 0.0023969700000000, 0.0020144600000000, 0.0039626000000000 ] - [ -0.0000620900000000, 0.0001386000000000, 0.0000608600000000 ] - [ -0.0000843500000000, -0.0001148600000000, 0.0000743100000000 ] - [ 0.0001386100000000, -0.0000100200000000, 0.0000731500000000 ] - [ 0.0000535800000000, -0.0001228000000000, -0.0001696200000000 ] - [ 0.0000737200000000, 0.0001134600000000, -0.0001625300000000 ] - [ -0.0001335400000000, 0.0000260100000000, -0.0001615200000000 ] - [ -0.0000717100000000, 0.0006060500000000, -0.0001207600000000 ] - [ 0.0000967500000000, 0.0000149500000000, 0.0000595000000000 ] - [ -0.0003917500000000, 0.0003899200000000, -0.0001343800000000 ] - [ -0.0000239900000000, -0.0000256400000000, -0.0002307900000000 ] - [ -0.0000004800000000, 0.0000004600000000, 0.0000215800000000 ] - [ -0.0000008600000000, 0.0000003700000000, -0.0001335100000000 ] - [ 0.0000365300000000, -0.0000027400000000, 0.0000127900000000 ] - [ 0.0000098700000000, -0.0001077500000000, -0.0000688900000000 ] - [ -0.0000982000000000, 0.0000465000000000, -0.0000676900000000 ] - [ 0.0000890700000000, 0.0000617800000000, -0.0000701500000000 ] - [ -0.0000637500000000, 0.0001381100000000, 0.0000297600000000 ] - [ -0.0000801300000000, -0.0001155700000000, 0.0000221200000000 ] - [ 0.0001411900000000, -0.0000231000000000, 0.0000243100000000 ] - [ 0.0000558000000000, -0.0001247200000000, -0.0002050300000000 ] - [ 0.0000832300000000, 0.0001129100000000, -0.0002204700000000 ] - [ -0.0001381300000000, 0.0000147100000000, -0.0002051700000000 ] - [ -0.0000206200000000, -0.0000588100000000, -0.0001531100000000 ] - [ 0.0000624000000000, 0.0000120700000000, -0.0001546100000000 ] - [ -0.0000413600000000, 0.0000479900000000, -0.0001540700000000 ] - [ -0.0000004300000000, -0.0000003400000000, -0.0001261400000000 ] - [ 0.0000107400000000, 0.0000186300000000, 0.0000529600000000 ] - [ -0.0000102000000000, 0.0000065400000000, -0.0001907400000000 ] - [ 0.0000003200000000, 0.0000013000000000, 0.0000256400000000 ] - [ -0.0000863400000000, -0.0000283700000000, -0.0000048800000000 ] - [ -0.0000888900000000, 0.0000601200000000, -0.0001961700000000 ] - [ -0.0000517300000000, 0.0000226500000000, -0.0000465800000000 ] - [ 0.0006755700000000, 0.0011662400000000, 0.0008484500000000 ] - [ -0.0001146400000000, 0.0000860900000000, 0.0003379100000000 ] - [ -0.0000009600000000, -0.0000013500000000, 0.0001004600000000 ] - [ -0.0012131200000000, 0.0003285300000000, 0.0011355300000000 ] - [ -0.0001134200000000, -0.0001588200000000, -0.0000110900000000 ] - [ 0.0000013700000000, 0.0000008800000000, 0.0000767400000000 ] - [ -0.0075475000000000, 0.0128337300000000, 0.0023239700000000 ] - [ 0.0040457600000000, -0.0013963200000000, 0.0030458000000000 ] - [ -0.0005136700000000, -0.0060813200000000, 0.0019902300000000 ] - [ -0.0140748500000000, 0.0014055900000000, -0.0045202800000000 ] - [ -0.0026235200000000, 0.0022008200000000, 0.0074178700000000 ] - [ -0.0019088200000000, 0.0104450200000000, -0.0024288100000000 ] - [ 0.0006755500000000, 0.0003123500000000, 0.0001396800000000 ] - [ 0.0000172400000000, -0.0000712700000000, 0.0003458600000000 ] - [ 0.0000029900000000, 0.0001118500000000, 0.0002788600000000 ] - [ -0.0000466300000000, 0.0000237400000000, 0.0003321000000000 ] - [ -0.0000352100000000, 0.0000421500000000, -0.0000223400000000 ] - [ -0.0000132800000000, -0.0000543700000000, -0.0000291000000000 ] - [ 0.0000502100000000, 0.0000136200000000, -0.0000274300000000 ] - [ 0.0019732700000000, -0.0048444100000000, -0.0014151200000000 ] - [ 0.0000201000000000, -0.0000420100000000, 0.0003459600000000 ] - [ 0.0000204500000000, 0.0000357100000000, 0.0003470000000000 ] - [ -0.0000406400000000, 0.0000035400000000, 0.0003463800000000 ] - [ -0.0000330500000000, 0.0000564500000000, -0.0000572300000000 ] - [ -0.0000247900000000, -0.0000712600000000, 0.0000193800000000 ] - [ 0.0000542700000000, -0.0000092100000000, -0.0000716400000000 ] - [ -0.0000004000000000, -0.0000009500000000, 0.0001745900000000 ]- atom: 1 displacement: [ 0.0050000000071839, -0.0086602540336968, 0.0000000000000000 ] forces: - [ -0.0490978100000000, 0.0672360400000000, -0.0074632100000000 ] - [ 0.0033652100000000, -0.0070213800000000, -0.0000447700000000 ] - [ 0.0043817200000000, -0.0098664300000000, -0.0003027500000000 ] - [ -0.0073144500000000, 0.0010305400000000, 0.0047430100000000 ] - [ 0.0106659300000000, -0.0124164100000000, -0.0144374800000000 ] - [ 0.0054395400000000, 0.0045860800000000, 0.0061630200000000 ] - [ 0.0010418100000000, -0.0008411000000000, -0.0010546000000000 ] - [ 0.0004381800000000, -0.0002956700000000, 0.0003913100000000 ] - [ 0.0003454200000000, 0.0000672900000000, 0.0005789200000000 ] - [ 0.0010344300000000, -0.0021450400000000, 0.0026771400000000 ] - [ 0.0234789000000000, 0.0032126600000000, 0.0066869000000000 ] - [ -0.0169611500000000, -0.0213697000000000, 0.0104751600000000 ] - [ -0.0006131900000000, 0.0000255800000000, -0.0003939900000000 ] - [ 0.0025949200000000, 0.0006247900000000, -0.0056312000000000 ] - [ 0.0009226000000000, -0.0018130700000000, 0.0091845800000000 ] - [ -0.0022844800000000, -0.0019089200000000, -0.0039322300000000 ] - [ -0.0000546800000000, 0.0001129800000000, 0.0002250800000000 ] - [ -0.0000771700000000, -0.0001128600000000, 0.0002110200000000 ] - [ 0.0001375000000000, -0.0000183400000000, 0.0002125100000000 ] - [ 0.0000619900000000, -0.0001315600000000, -0.0000153500000000 ] - [ 0.0000930500000000, 0.0001155700000000, -0.0000227100000000 ] - [ -0.0001447600000000, 0.0000051700000000, -0.0000241100000000 ] - [ -0.0000333600000000, -0.0007329200000000, 0.0001111000000000 ] - [ 0.0000585400000000, -0.0000443600000000, -0.0000689000000000 ] - [ 0.0003475100000000, -0.0002431800000000, 0.0001225300000000 ] - [ 0.0000243600000000, 0.0000253000000000, 0.0000515600000000 ] - [ 0.0000023800000000, -0.0000003700000000, 0.0001326200000000 ] - [ -0.0000012600000000, -0.0000022300000000, -0.0000194300000000 ] - [ -0.0000368900000000, 0.0000062400000000, 0.0001895300000000 ] - [ 0.0000442000000000, -0.0000433500000000, 0.0001607700000000 ] - [ -0.0000586900000000, -0.0000192300000000, 0.0001571500000000 ] - [ 0.0000174800000000, 0.0000591300000000, 0.0001646100000000 ] - [ -0.0000514100000000, 0.0001140300000000, 0.0001692100000000 ] - [ -0.0000836900000000, -0.0001119400000000, 0.0001774300000000 ] - [ 0.0001353200000000, -0.0000060300000000, 0.0001750900000000 ] - [ 0.0000615800000000, -0.0001259400000000, -0.0000665200000000 ] - [ 0.0000776200000000, 0.0001148100000000, -0.0000524200000000 ] - [ -0.0001369100000000, 0.0000129600000000, -0.0000668400000000 ] - [ -0.0000916500000000, -0.0000617400000000, 0.0000806600000000 ] - [ 0.0000993000000000, -0.0000499700000000, 0.0000788300000000 ] - [ -0.0000062600000000, 0.0001127300000000, 0.0000773300000000 ] - [ -0.0000011000000000, 0.0000007600000000, -0.0000200300000000 ] - [ -0.0000104900000000, -0.0000188000000000, 0.0001390400000000 ] - [ 0.0000109700000000, -0.0000096200000000, -0.0000004700000000 ] - [ 0.0000025700000000, 0.0000011700000000, 0.0001376100000000 ] - [ 0.0001375700000000, -0.0001116100000000, 0.0000357100000000 ] - [ -0.0000669300000000, -0.0000382700000000, 0.0002301900000000 ] - [ 0.0001445400000000, 0.0000956800000000, 0.0000785900000000 ] - [ -0.0006822800000000, -0.0011861300000000, -0.0005884500000000 ] - [ 0.0001106200000000, -0.0000726400000000, -0.0005978600000000 ] - [ -0.0000006700000000, 0.0000000700000000, -0.0000884400000000 ] - [ 0.0012317400000000, -0.0003309400000000, -0.0012146800000000 ] - [ 0.0001036700000000, 0.0001484600000000, 0.0000858300000000 ] - [ 0.0000003100000000, 0.0000012700000000, -0.0001061900000000 ] - [ 0.0076956200000000, -0.0128969900000000, -0.0019532000000000 ] - [ -0.0040783900000000, 0.0014730700000000, -0.0026067200000000 ] - [ 0.0004932600000000, 0.0061254600000000, -0.0015461400000000 ] - [ 0.0141293000000000, -0.0010488500000000, 0.0042727800000000 ] - [ 0.0038419200000000, -0.0043251800000000, -0.0073389600000000 ] - [ 0.0017274600000000, -0.0104476100000000, 0.0022205900000000 ] - [ -0.0006324200000000, -0.0003153600000000, -0.0001519100000000 ] - [ 0.0000330000000000, -0.0000094600000000, 0.0000046200000000 ] - [ 0.0000401700000000, -0.0000285200000000, 0.0000650900000000 ] - [ -0.0000492400000000, -0.0000303500000000, 0.0000198400000000 ] - [ -0.0000137600000000, 0.0000356500000000, -0.0003577200000000 ] - [ -0.0000258300000000, -0.0000307100000000, -0.0003437400000000 ] - [ 0.0000433100000000, -0.0000023100000000, -0.0003467200000000 ] - [ -0.0020067600000000, 0.0049087500000000, 0.0013904400000000 ] - [ 0.0000315100000000, -0.0000359400000000, 0.0000053400000000 ] - [ 0.0000189100000000, 0.0000482000000000, 0.0000045200000000 ] - [ -0.0000520200000000, -0.0000135600000000, 0.0000057400000000 ] - [ -0.0000162800000000, 0.0000260100000000, -0.0003255400000000 ] - [ -0.0000198000000000, -0.0000110400000000, -0.0004021100000000 ] - [ 0.0000418200000000, 0.0000170900000000, -0.0003102900000000 ] - [ -0.0000039900000000, 0.0000020700000000, -0.0001973000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0133762200000000, 0.0164020600000000, -0.1226092300000000 ] - [ -0.0001861100000000, -0.0005117200000000, -0.0133208200000000 ] - [ 0.0002774100000000, -0.0000205500000000, -0.0133211200000000 ] - [ -0.0160580500000000, -0.0149659900000000, -0.0007955200000000 ] - [ -0.0092717800000000, 0.0127205500000000, -0.0045617800000000 ] - [ 0.0139427600000000, 0.0024375600000000, -0.0045735900000000 ] - [ -0.0106523800000000, -0.0015887400000000, 0.0195436100000000 ] - [ -0.0007696700000000, 0.0003636400000000, -0.0011106700000000 ] - [ -0.0005566600000000, -0.0004969600000000, -0.0010823500000000 ] - [ 0.0017943400000000, -0.0047735700000000, 0.0010487100000000 ] - [ 0.0128016300000000, -0.0001697700000000, -0.0001750700000000 ] - [ -0.0076226500000000, -0.0179687600000000, -0.0007912400000000 ] - [ 0.0016209700000000, 0.0038041100000000, -0.0000906100000000 ] - [ -0.0049432000000000, -0.0000420400000000, 0.0050685400000000 ] - [ -0.0001854000000000, -0.0000123500000000, -0.0019029800000000 ] - [ 0.0025134000000000, 0.0041762300000000, 0.0038774100000000 ] - [ -0.0000025500000000, 0.0000788800000000, 0.0023767600000000 ] - [ -0.0000671900000000, -0.0000361500000000, 0.0023944800000000 ] - [ 0.0000612700000000, -0.0000345300000000, 0.0023812800000000 ] - [ 0.0001172400000000, -0.0001819800000000, 0.0021621400000000 ] - [ 0.0000899500000000, 0.0001897300000000, 0.0021572400000000 ] - [ -0.0002088300000000, 0.0000021000000000, 0.0021572000000000 ] - [ -0.0011075800000000, 0.0003058500000000, 0.0034438200000000 ] - [ 0.0005522500000000, -0.0007358100000000, 0.0035795000000000 ] - [ 0.0002199300000000, 0.0012191700000000, 0.0034150000000000 ] - [ -0.0000141300000000, -0.0000199800000000, 0.0015076200000000 ] - [ -0.0000000600000000, 0.0000006300000000, 0.0017087500000000 ] - [ -0.0000001100000000, -0.0000001600000000, 0.0015935800000000 ] - [ 0.0000252800000000, -0.0000045700000000, 0.0017507700000000 ] - [ 0.0005444700000000, 0.0008833100000000, 0.0035314600000000 ] - [ 0.0004921700000000, -0.0009125600000000, 0.0035317800000000 ] - [ -0.0010357100000000, 0.0000289600000000, 0.0035332600000000 ] - [ -0.0000021500000000, 0.0000658500000000, 0.0023330900000000 ] - [ -0.0000786300000000, -0.0000371400000000, 0.0023378400000000 ] - [ 0.0000714900000000, -0.0000345600000000, 0.0023507600000000 ] - [ 0.0001110400000000, -0.0001758900000000, 0.0021232900000000 ] - [ 0.0000908200000000, 0.0001884400000000, 0.0021071800000000 ] - [ -0.0002224500000000, -0.0000056100000000, 0.0021071900000000 ] - [ -0.0011432600000000, -0.0000910900000000, 0.0034474700000000 ] - [ 0.0006525100000000, -0.0009464800000000, 0.0034441600000000 ] - [ 0.0004925800000000, 0.0010377900000000, 0.0034482300000000 ] - [ -0.0000013600000000, 0.0000002200000000, 0.0015606500000000 ] - [ 0.0000092700000000, -0.0000452600000000, 0.0016888600000000 ] - [ 0.0000377800000000, 0.0000223000000000, 0.0015484800000000 ] - [ 0.0000000900000000, 0.0000001800000000, 0.0017509500000000 ] - [ 0.0000321800000000, 0.0012325200000000, 0.0035312200000000 ] - [ -0.0001116300000000, -0.0013199800000000, 0.0037209700000000 ] - [ -0.0015822600000000, 0.0000407400000000, 0.0035264300000000 ] - [ 0.0001131000000000, 0.0007742700000000, -0.0027305500000000 ] - [ -0.0009146700000000, 0.0011301300000000, -0.0024830400000000 ] - [ -0.0000011300000000, -0.0000008400000000, -0.0027963000000000 ] - [ -0.0006632000000000, 0.0003739600000000, -0.0029077900000000 ] - [ -0.0007977700000000, -0.0010735100000000, -0.0021067400000000 ] - [ 0.0000015600000000, 0.0000011400000000, -0.0028205200000000 ] - [ 0.0094043400000000, 0.0057343600000000, 0.0263099700000000 ] - [ 0.0005048400000000, 0.0011884800000000, 0.0131650200000000 ] - [ 0.0007192000000000, -0.0011435100000000, 0.0130627700000000 ] - [ -0.0017926900000000, -0.0050096900000000, 0.0286769600000000 ] - [ -0.0024338400000000, 0.0054377500000000, 0.0331299600000000 ] - [ -0.0054908400000000, -0.0040261100000000, 0.0307415500000000 ] - [ 0.0059091300000000, -0.0002026500000000, -0.0052802900000000 ] - [ 0.0003034500000000, -0.0000638400000000, -0.0047820600000000 ] - [ -0.0001207200000000, 0.0003394600000000, -0.0048384000000000 ] - [ -0.0002044400000000, -0.0002207500000000, -0.0047826600000000 ] - [ 0.0002440500000000, 0.0000202900000000, -0.0051631300000000 ] - [ -0.0001321900000000, 0.0002026100000000, -0.0051600300000000 ] - [ -0.0001089100000000, -0.0002217200000000, -0.0051609800000000 ] - [ 0.0014591800000000, -0.0033275800000000, -0.0060588400000000 ] - [ 0.0002978500000000, -0.0000620500000000, -0.0047828100000000 ] - [ -0.0000999900000000, 0.0002937600000000, -0.0047801700000000 ] - [ -0.0001984800000000, -0.0002333200000000, -0.0047910400000000 ] - [ 0.0001759800000000, 0.0000025700000000, -0.0051345500000000 ] - [ -0.0001643700000000, 0.0002631000000000, -0.0052326600000000 ] - [ -0.0001099300000000, -0.0002462000000000, -0.0051650300000000 ] - [ -0.0000027900000000, 0.0000012900000000, -0.0055833400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0135217800000000, -0.0156019000000000, 0.1267559300000000 ] - [ 0.0000099400000000, 0.0002508100000000, 0.0136504300000000 ] - [ 0.0000377400000000, -0.0000532000000000, 0.0136496900000000 ] - [ 0.0162886900000000, 0.0148443900000000, 0.0006691400000000 ] - [ 0.0095638900000000, -0.0126380500000000, 0.0044239100000000 ] - [ -0.0144098200000000, -0.0023973500000000, 0.0044111000000000 ] - [ 0.0107365400000000, 0.0014850700000000, -0.0199688600000000 ] - [ 0.0009526800000000, -0.0003906500000000, 0.0010783100000000 ] - [ 0.0004944900000000, 0.0006634700000000, 0.0010534600000000 ] - [ -0.0018388700000000, 0.0048856400000000, -0.0012425200000000 ] - [ -0.0126824500000000, 0.0001396000000000, 0.0002759800000000 ] - [ 0.0075887600000000, 0.0178814100000000, 0.0005140000000000 ] - [ -0.0016618700000000, -0.0039083600000000, 0.0002700800000000 ] - [ 0.0049279300000000, -0.0001141200000000, -0.0049456400000000 ] - [ 0.0000187000000000, 0.0000298300000000, 0.0019021300000000 ] - [ -0.0023726100000000, -0.0039867200000000, -0.0037805500000000 ] - [ -0.0001148100000000, 0.0001776200000000, -0.0021135600000000 ] - [ -0.0000978800000000, -0.0001944200000000, -0.0021311200000000 ] - [ 0.0002189000000000, 0.0000043600000000, -0.0021179600000000 ] - [ -0.0000021800000000, -0.0000755300000000, -0.0023729300000000 ] - [ 0.0000780200000000, 0.0000398500000000, -0.0023680800000000 ] - [ -0.0000709500000000, 0.0000304800000000, -0.0023682400000000 ] - [ 0.0010113000000000, -0.0004193800000000, -0.0034917400000000 ] - [ -0.0004015200000000, 0.0007128600000000, -0.0036299500000000 ] - [ -0.0002758400000000, -0.0010730500000000, -0.0034672500000000 ] - [ 0.0000136600000000, 0.0000191400000000, -0.0017018200000000 ] - [ 0.0000018600000000, -0.0000006600000000, -0.0015753100000000 ] - [ -0.0000018300000000, -0.0000018800000000, -0.0017650000000000 ] - [ -0.0000245800000000, 0.0000077600000000, -0.0015669500000000 ] - [ -0.0004964800000000, -0.0010439200000000, -0.0034745700000000 ] - [ -0.0006550000000000, 0.0009514800000000, -0.0034747400000000 ] - [ 0.0011519400000000, 0.0000917300000000, -0.0034759200000000 ] - [ -0.0001138400000000, 0.0001923100000000, -0.0021563300000000 ] - [ -0.0000887200000000, -0.0001936100000000, -0.0021609600000000 ] - [ 0.0002099800000000, 0.0000036400000000, -0.0021741000000000 ] - [ 0.0000058000000000, -0.0000794600000000, -0.0024213300000000 ] - [ 0.0000741900000000, 0.0000408000000000, -0.0024055600000000 ] - [ -0.0000564000000000, 0.0000355200000000, -0.0024050200000000 ] - [ 0.0010456900000000, -0.0000298800000000, -0.0035559100000000 ] - [ -0.0004968700000000, 0.0009203500000000, -0.0035571300000000 ] - [ -0.0005481000000000, -0.0008903900000000, -0.0035592100000000 ] - [ -0.0000001500000000, 0.0000004800000000, -0.0017193600000000 ] - [ -0.0000090500000000, 0.0000459500000000, -0.0015186700000000 ] - [ -0.0000381300000000, -0.0000253600000000, -0.0017564400000000 ] - [ 0.0000021100000000, 0.0000015500000000, -0.0016035300000000 ] - [ 0.0000212000000000, -0.0013947000000000, -0.0035309700000000 ] - [ -0.0000398100000000, 0.0013645000000000, -0.0037236800000000 ] - [ 0.0017013500000000, 0.0000776800000000, -0.0035274000000000 ] - [ -0.0001152900000000, -0.0007724900000000, 0.0030207800000000 ] - [ 0.0009303300000000, -0.0011436500000000, 0.0022383300000000 ] - [ -0.0000006700000000, -0.0000014800000000, 0.0028419500000000 ] - [ 0.0006630000000000, -0.0003662400000000, 0.0028603400000000 ] - [ 0.0008068800000000, 0.0010873800000000, 0.0021972100000000 ] - [ 0.0000008400000000, 0.0000011700000000, 0.0028176900000000 ] - [ -0.0095858100000000, -0.0063414300000000, -0.0292286500000000 ] - [ -0.0004634500000000, -0.0010991100000000, -0.0129552700000000 ] - [ -0.0007896600000000, 0.0011624600000000, -0.0128530000000000 ] - [ 0.0019010200000000, 0.0053361000000000, -0.0291211800000000 ] - [ 0.0025240200000000, -0.0057400700000000, -0.0335328500000000 ] - [ 0.0053138000000000, 0.0040601000000000, -0.0313974600000000 ] - [ -0.0059916400000000, 0.0002052500000000, 0.0053215100000000 ] - [ -0.0002525100000000, -0.0000168800000000, 0.0051938000000000 ] - [ 0.0001621800000000, -0.0002551000000000, 0.0052465600000000 ] - [ 0.0001104900000000, 0.0002135900000000, 0.0051961000000000 ] - [ -0.0003028800000000, 0.0000572400000000, 0.0048289900000000 ] - [ 0.0000981500000000, -0.0002922200000000, 0.0048290500000000 ] - [ 0.0002060000000000, 0.0002387100000000, 0.0048304800000000 ] - [ -0.0014512100000000, 0.0032968400000000, 0.0060943600000000 ] - [ -0.0002442100000000, -0.0000176800000000, 0.0051910600000000 ] - [ 0.0001395900000000, -0.0002064200000000, 0.0051909200000000 ] - [ 0.0001038700000000, 0.0002204700000000, 0.0052003200000000 ] - [ -0.0002291700000000, 0.0000801900000000, 0.0047965000000000 ] - [ 0.0001233800000000, -0.0003518500000000, 0.0048967200000000 ] - [ 0.0002076200000000, 0.0002591300000000, 0.0048255600000000 ] - [ -0.0000004700000000, 0.0000003200000000, 0.0056243200000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.0000344100000000, -0.0011529500000000, -0.0106081800000000 ] - [ -0.0004071100000000, -0.0001494900000000, 0.0008897600000000 ] - [ 0.0005693500000000, -0.0004884100000000, 0.0008827600000000 ] - [ -0.0004289000000000, 0.0022806100000000, 0.0023075400000000 ] - [ -0.0017777600000000, -0.0009834200000000, 0.0022959300000000 ] - [ 0.0019785500000000, 0.0000753900000000, -0.0000695000000000 ] - [ -0.1158410900000000, 0.0022383000000000, 0.0865163800000000 ] - [ 0.0121485500000000, -0.0125714000000000, 0.0092870700000000 ] - [ 0.0133546400000000, 0.0118769700000000, 0.0093051400000000 ] - [ 0.0074291500000000, -0.0169546000000000, -0.0090729100000000 ] - [ -0.0003112900000000, -0.0000623300000000, -0.0006023400000000 ] - [ 0.0002021100000000, 0.0005367400000000, -0.0009425700000000 ] - [ 0.0062683400000000, 0.0156895900000000, -0.0082017300000000 ] - [ 0.0000577400000000, -0.0005587200000000, -0.0018131300000000 ] - [ -0.0003051500000000, 0.0003512000000000, -0.0013664600000000 ] - [ 0.0002882400000000, -0.0001401800000000, -0.0015010900000000 ] - [ -0.0000868900000000, 0.0001534900000000, -0.0009617000000000 ] - [ -0.0000905000000000, -0.0001524800000000, -0.0009624400000000 ] - [ 0.0001765800000000, -0.0000033800000000, -0.0009623100000000 ] - [ 0.0000294000000000, -0.0001030600000000, -0.0012008800000000 ] - [ 0.0000761200000000, 0.0000780900000000, -0.0012009400000000 ] - [ -0.0001037300000000, 0.0000267400000000, -0.0012005000000000 ] - [ 0.0004720500000000, -0.0000661800000000, -0.0017201500000000 ] - [ -0.0002021900000000, 0.0004142000000000, -0.0017234400000000 ] - [ -0.0002671200000000, -0.0003993300000000, -0.0017159200000000 ] - [ 0.0000014400000000, 0.0000002400000000, -0.0008932400000000 ] - [ 0.0000009000000000, -0.0000003700000000, -0.0007297200000000 ] - [ -0.0000011500000000, -0.0000011400000000, -0.0009021300000000 ] - [ -0.0000006200000000, 0.0000028400000000, -0.0007198600000000 ] - [ -0.0002280900000000, -0.0005473800000000, -0.0016705800000000 ] - [ -0.0003589600000000, 0.0004719200000000, -0.0016707700000000 ] - [ 0.0005883800000000, 0.0000753500000000, -0.0016716300000000 ] - [ -0.0001395100000000, 0.0000599300000000, -0.0009715300000000 ] - [ -0.0000458600000000, -0.0000346000000000, -0.0010286000000000 ] - [ 0.0001621200000000, 0.0000311300000000, -0.0007753400000000 ] - [ 0.0001064100000000, -0.0002155900000000, -0.0017952900000000 ] - [ 0.0001164400000000, 0.0000743300000000, -0.0012893100000000 ] - [ -0.0000933900000000, 0.0000625800000000, -0.0012926700000000 ] - [ 0.0004706900000000, -0.0000573000000000, -0.0017580000000000 ] - [ -0.0001965000000000, 0.0004364300000000, -0.0017562400000000 ] - [ -0.0002608500000000, -0.0003761100000000, -0.0017400800000000 ] - [ -0.0000155100000000, 0.0000002800000000, -0.0008582400000000 ] - [ 0.0001398100000000, -0.0003655900000000, 0.0000090500000000 ] - [ -0.0000131700000000, 0.0003163800000000, 0.0003944000000000 ] - [ 0.0000175300000000, 0.0000173300000000, -0.0007128000000000 ] - [ -0.0031261700000000, -0.0085847700000000, -0.0056524200000000 ] - [ -0.0026772400000000, 0.0088467200000000, -0.0063412600000000 ] - [ 0.0276162800000000, -0.0002936900000000, -0.0075495500000000 ] - [ -0.0000162700000000, -0.0000358500000000, 0.0015097900000000 ] - [ 0.0021707700000000, 0.0055953900000000, -0.0077673000000000 ] - [ -0.0000005600000000, -0.0000008100000000, 0.0013869400000000 ] - [ 0.0000296400000000, -0.0000414300000000, 0.0013704200000000 ] - [ 0.0008750500000000, -0.0071928700000000, -0.0087199900000000 ] - [ 0.0000034400000000, -0.0000001100000000, 0.0013661400000000 ] - [ 0.0232827400000000, 0.0020717400000000, -0.0108651200000000 ] - [ -0.0029692900000000, 0.0054215100000000, -0.0089098700000000 ] - [ -0.0049610400000000, -0.0048027000000000, -0.0086634000000000 ] - [ 0.0014324500000000, 0.0016781800000000, 0.0007315600000000 ] - [ 0.0012107100000000, -0.0018768200000000, 0.0011158000000000 ] - [ -0.0025945800000000, -0.0002868100000000, 0.0017392700000000 ] - [ 0.0363115400000000, -0.0005786700000000, -0.0250757100000000 ] - [ -0.0001081900000000, -0.0000326700000000, 0.0026311600000000 ] - [ 0.0000802500000000, -0.0000792100000000, 0.0026303900000000 ] - [ 0.0000258300000000, 0.0001055600000000, 0.0026288400000000 ] - [ -0.0001617200000000, 0.0000503200000000, 0.0022549200000000 ] - [ 0.0000399200000000, -0.0001656600000000, 0.0022544700000000 ] - [ 0.0001234300000000, 0.0001174900000000, 0.0022555000000000 ] - [ -0.0000212900000000, 0.0002222600000000, 0.0027844900000000 ] - [ -0.0000287400000000, 0.0000568800000000, 0.0025226900000000 ] - [ 0.0000931800000000, -0.0001490600000000, 0.0025570600000000 ] - [ -0.0000883400000000, 0.0000560500000000, 0.0024564500000000 ] - [ -0.0008342700000000, 0.0000910600000000, 0.0041739600000000 ] - [ 0.0005458800000000, -0.0002297800000000, 0.0024411000000000 ] - [ 0.0003092900000000, 0.0001499900000000, 0.0021641700000000 ] - [ -0.0000075000000000, 0.0000017200000000, 0.0027437200000000 ]- atom: 7 displacement: [ -0.0100000000000000, -0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.0001001800000000, 0.0014100800000000, 0.0107783900000000 ] - [ 0.0002214000000000, -0.0000689700000000, -0.0006417700000000 ] - [ -0.0002955700000000, 0.0004401300000000, -0.0006331700000000 ] - [ 0.0004899100000000, -0.0025904700000000, -0.0025774700000000 ] - [ 0.0019282400000000, 0.0012546300000000, -0.0025770700000000 ] - [ -0.0021803000000000, -0.0000229400000000, -0.0001352700000000 ] - [ 0.1123417600000000, -0.0023250800000000, -0.0843293400000000 ] - [ -0.0118583400000000, 0.0123702500000000, -0.0091866300000000 ] - [ -0.0132948200000000, -0.0115386900000000, -0.0092042200000000 ] - [ -0.0073198200000000, 0.0169768200000000, 0.0089987100000000 ] - [ 0.0003036300000000, 0.0000634100000000, 0.0007704800000000 ] - [ -0.0001998200000000, -0.0005351400000000, 0.0007646600000000 ] - [ -0.0061641600000000, -0.0157051900000000, 0.0084689500000000 ] - [ 0.0000094900000000, 0.0003950000000000, 0.0018546600000000 ] - [ 0.0001300500000000, -0.0003231800000000, 0.0014043200000000 ] - [ -0.0001787000000000, 0.0002741400000000, 0.0015360000000000 ] - [ -0.0000303600000000, 0.0001021200000000, 0.0012266900000000 ] - [ -0.0000743900000000, -0.0000779200000000, 0.0012278600000000 ] - [ 0.0001035200000000, -0.0000265100000000, 0.0012271100000000 ] - [ 0.0000860500000000, -0.0001549600000000, 0.0009883800000000 ] - [ 0.0000915500000000, 0.0001517100000000, 0.0009887200000000 ] - [ -0.0001761400000000, 0.0000051700000000, 0.0009878700000000 ] - [ -0.0005681500000000, -0.0000517500000000, 0.0016682800000000 ] - [ 0.0003530200000000, -0.0004374700000000, 0.0016710800000000 ] - [ 0.0002131400000000, 0.0005428500000000, 0.0016617300000000 ] - [ -0.0000016100000000, -0.0000010600000000, 0.0007009900000000 ] - [ 0.0000006800000000, -0.0000004900000000, 0.0008625200000000 ] - [ -0.0000014100000000, -0.0000012500000000, 0.0007282000000000 ] - [ 0.0000010400000000, 0.0000001400000000, 0.0009060600000000 ] - [ 0.0002752000000000, 0.0003857600000000, 0.0017297000000000 ] - [ 0.0001961600000000, -0.0004314100000000, 0.0017307900000000 ] - [ -0.0004728000000000, 0.0000446000000000, 0.0017298100000000 ] - [ 0.0000211800000000, 0.0001935400000000, 0.0011476500000000 ] - [ -0.0001241800000000, -0.0001905900000000, 0.0012044100000000 ] - [ 0.0001242800000000, -0.0000619500000000, 0.0009569700000000 ] - [ 0.0000111100000000, -0.0000409600000000, 0.0014878800000000 ] - [ 0.0000470400000000, 0.0001548100000000, 0.0009925400000000 ] - [ -0.0001854800000000, -0.0000336500000000, 0.0009966100000000 ] - [ -0.0005694600000000, -0.0000642500000000, 0.0016469700000000 ] - [ 0.0003529500000000, -0.0004640900000000, 0.0016411700000000 ] - [ 0.0002060400000000, 0.0005243500000000, 0.0016274900000000 ] - [ 0.0000136700000000, 0.0000001700000000, 0.0007003400000000 ] - [ -0.0001332500000000, 0.0003475600000000, 0.0001607000000000 ] - [ 0.0000192400000000, -0.0003039900000000, -0.0006020400000000 ] - [ -0.0000147800000000, -0.0000152500000000, 0.0008616300000000 ] - [ 0.0030663100000000, 0.0083990800000000, 0.0057062600000000 ] - [ 0.0024124900000000, -0.0087744400000000, 0.0063930400000000 ] - [ -0.0271947000000000, 0.0004048500000000, 0.0074343600000000 ] - [ 0.0000141600000000, 0.0000332400000000, -0.0012296500000000 ] - [ -0.0023525900000000, -0.0053973000000000, 0.0073037100000000 ] - [ -0.0000011300000000, -0.0000016300000000, -0.0013417700000000 ] - [ -0.0000277300000000, 0.0000437500000000, -0.0014292300000000 ] - [ -0.0010309100000000, 0.0070422800000000, 0.0086224600000000 ] - [ -0.0000007600000000, 0.0000020200000000, -0.0013696100000000 ] - [ -0.0231134500000000, -0.0021537100000000, 0.0116561300000000 ] - [ 0.0030031000000000, -0.0052644300000000, 0.0091145300000000 ] - [ 0.0048542700000000, 0.0047227800000000, 0.0088578200000000 ] - [ -0.0014744100000000, -0.0015739100000000, -0.0010688400000000 ] - [ -0.0012418900000000, 0.0017626500000000, -0.0014442200000000 ] - [ 0.0026676000000000, 0.0002909500000000, -0.0020843800000000 ] - [ -0.0331847600000000, 0.0004914100000000, 0.0226744800000000 ] - [ 0.0001586900000000, -0.0000497800000000, -0.0022182100000000 ] - [ -0.0000385000000000, 0.0001619400000000, -0.0022205800000000 ] - [ -0.0001199900000000, -0.0001109800000000, -0.0022148900000000 ] - [ 0.0001039700000000, 0.0000280600000000, -0.0025865500000000 ] - [ -0.0000741900000000, 0.0000765900000000, -0.0025870900000000 ] - [ -0.0000279100000000, -0.0001021600000000, -0.0025849100000000 ] - [ 0.0000212600000000, -0.0002254100000000, -0.0027465000000000 ] - [ 0.0000821600000000, -0.0001354800000000, -0.0021144700000000 ] - [ -0.0000519200000000, 0.0002317900000000, -0.0021455300000000 ] - [ -0.0000084100000000, -0.0000669000000000, -0.0020496300000000 ] - [ 0.0007597600000000, -0.0000075600000000, -0.0044535300000000 ] - [ -0.0005890500000000, 0.0001497800000000, -0.0027976800000000 ] - [ -0.0002140200000000, -0.0001464400000000, -0.0025200400000000 ] - [ 0.0000059100000000, -0.0000011100000000, -0.0027048300000000 ]- atom: 7 displacement: [ -0.0050000000071839, 0.0086602540336968, 0.0000000000000000 ] forces: - [ -0.0001645300000000, 0.0014819200000000, 0.0040727100000000 ] - [ -0.0002042400000000, 0.0004076000000000, -0.0004012100000000 ] - [ 0.0000575600000000, 0.0005085300000000, 0.0002257800000000 ] - [ 0.0015535000000000, 0.0013359600000000, 0.0021938900000000 ] - [ 0.0000243400000000, 0.0031027800000000, -0.0050297500000000 ] - [ -0.0011798700000000, -0.0005110700000000, -0.0000380400000000 ] - [ 0.0588000100000000, -0.0554189400000000, -0.0396838500000000 ] - [ -0.0093687400000000, 0.0098598100000000, -0.0048206400000000 ] - [ -0.0038663700000000, -0.0032733200000000, -0.0042884000000000 ] - [ -0.0139444600000000, 0.0188911100000000, 0.0176016200000000 ] - [ 0.0000414700000000, -0.0001411700000000, 0.0004341600000000 ] - [ 0.0000483300000000, 0.0000103700000000, 0.0002480500000000 ] - [ 0.0064560400000000, 0.0021975500000000, -0.0080379600000000 ] - [ 0.0000389300000000, 0.0001278400000000, 0.0009162100000000 ] - [ -0.0001138000000000, 0.0000223900000000, 0.0003622000000000 ] - [ -0.0002437300000000, 0.0001582400000000, 0.0011004600000000 ] - [ -0.0000454000000000, 0.0001148500000000, 0.0006551400000000 ] - [ -0.0000778200000000, -0.0000970500000000, 0.0006544900000000 ] - [ 0.0001217500000000, -0.0000204800000000, 0.0006548400000000 ] - [ 0.0000710000000000, -0.0001412900000000, 0.0004190400000000 ] - [ 0.0000875400000000, 0.0001316700000000, 0.0004196800000000 ] - [ -0.0001568400000000, 0.0000108600000000, 0.0004191300000000 ] - [ -0.0003060100000000, -0.0000435700000000, 0.0007889600000000 ] - [ 0.0001925200000000, -0.0002150800000000, 0.0007914300000000 ] - [ 0.0000683300000000, 0.0003097000000000, 0.0007827700000000 ] - [ -0.0000012200000000, -0.0000020600000000, 0.0002829000000000 ] - [ 0.0000011100000000, -0.0000004700000000, 0.0004479100000000 ] - [ -0.0000011800000000, -0.0000012400000000, 0.0003036400000000 ] - [ 0.0000020500000000, 0.0000008600000000, 0.0004824200000000 ] - [ 0.0001448400000000, 0.0001442700000000, 0.0008410300000000 ] - [ 0.0000527800000000, -0.0001986200000000, 0.0008402300000000 ] - [ -0.0001974600000000, 0.0000546800000000, 0.0008409200000000 ] - [ -0.0004623400000000, 0.0005726100000000, 0.0009350000000000 ] - [ 0.0002503300000000, 0.0001174000000000, 0.0003413300000000 ] - [ 0.0001025800000000, -0.0005145100000000, 0.0004813300000000 ] - [ 0.0000282600000000, -0.0001237900000000, 0.0006623200000000 ] - [ 0.0002184500000000, 0.0001622500000000, -0.0001374400000000 ] - [ -0.0001744100000000, -0.0001020000000000, 0.0010329100000000 ] - [ -0.0003154600000000, -0.0000509200000000, 0.0007743100000000 ] - [ 0.0002240300000000, -0.0002073500000000, 0.0007395500000000 ] - [ 0.0000897500000000, 0.0002719100000000, 0.0007618400000000 ] - [ 0.0000073700000000, -0.0000501200000000, 0.0002921700000000 ] - [ 0.0008574000000000, 0.0010480200000000, 0.0008691000000000 ] - [ -0.0009409100000000, 0.0005284700000000, -0.0014188500000000 ] - [ -0.0000448800000000, 0.0000285600000000, 0.0004359100000000 ] - [ -0.0033862800000000, 0.0092428700000000, 0.0134417600000000 ] - [ 0.0064372700000000, 0.0001774100000000, -0.0072946500000000 ] - [ -0.0139524400000000, -0.0001854000000000, 0.0040992300000000 ] - [ 0.0000016900000000, 0.0000602800000000, -0.0005157800000000 ] - [ 0.0008227200000000, -0.0017227400000000, 0.0052055700000000 ] - [ -0.0000011500000000, -0.0000007400000000, -0.0006293400000000 ] - [ -0.0000495000000000, 0.0000002800000000, -0.0006765600000000 ] - [ -0.0042336400000000, 0.0018573800000000, 0.0015308900000000 ] - [ 0.0000032400000000, 0.0000056000000000, -0.0006582400000000 ] - [ -0.0105350800000000, 0.0120843700000000, 0.0046022600000000 ] - [ -0.0026245300000000, -0.0091546600000000, 0.0054039200000000 ] - [ 0.0067065400000000, -0.0034240600000000, 0.0028366600000000 ] - [ -0.0004388600000000, -0.0008466900000000, -0.0016290000000000 ] - [ -0.0004142600000000, 0.0003691300000000, 0.0003042300000000 ] - [ 0.0010304300000000, 0.0004088100000000, -0.0011136200000000 ] - [ -0.0172426400000000, 0.0123640500000000, 0.0121743600000000 ] - [ 0.0000875000000000, -0.0000439700000000, -0.0009546800000000 ] - [ -0.0000095700000000, 0.0001006000000000, -0.0009579800000000 ] - [ -0.0000806200000000, -0.0000561100000000, -0.0009526800000000 ] - [ 0.0000347400000000, 0.0000333200000000, -0.0013256100000000 ] - [ -0.0000444400000000, 0.0000124200000000, -0.0013231700000000 ] - [ 0.0000120800000000, -0.0000457200000000, -0.0013256700000000 ] - [ 0.0001593900000000, -0.0001956300000000, -0.0013114000000000 ] - [ 0.0002680900000000, -0.0002230400000000, -0.0009595500000000 ] - [ -0.0001625800000000, -0.0000094800000000, -0.0008681900000000 ] - [ -0.0000214800000000, 0.0002046000000000, -0.0008084000000000 ] - [ 0.0004436500000000, 0.0009603500000000, -0.0024922600000000 ] - [ -0.0001577500000000, -0.0012549300000000, 0.0017071100000000 ] - [ -0.0003803900000000, -0.0011938700000000, -0.0044704600000000 ] - [ -0.0000027500000000, -0.0000115600000000, -0.0012880000000000 ]- atom: 7 displacement: [ 0.0050000000071839, -0.0086602540336968, 0.0000000000000000 ] forces: - [ 0.0000521300000000, -0.0012263500000000, -0.0039603500000000 ] - [ 0.0000328100000000, -0.0006203100000000, 0.0006491000000000 ] - [ 0.0002077800000000, -0.0005580800000000, 0.0000170200000000 ] - [ -0.0014746600000000, -0.0016301500000000, -0.0024307900000000 ] - [ 0.0001299700000000, -0.0028512600000000, 0.0048428800000000 ] - [ 0.0009662800000000, 0.0005637700000000, -0.0001743200000000 ] - [ -0.0592345000000000, 0.0546049900000000, 0.0406990000000000 ] - [ 0.0096821100000000, -0.0099158700000000, 0.0048313700000000 ] - [ 0.0037356800000000, 0.0034235000000000, 0.0042840700000000 ] - [ 0.0137531300000000, -0.0187005000000000, -0.0174569300000000 ] - [ -0.0000474900000000, 0.0001423500000000, -0.0002451600000000 ] - [ -0.0000466500000000, -0.0000062600000000, -0.0004077500000000 ] - [ -0.0064399600000000, -0.0020922700000000, 0.0082013900000000 ] - [ 0.0000286600000000, -0.0002932800000000, -0.0008612400000000 ] - [ -0.0000604800000000, 0.0000050200000000, -0.0003012300000000 ] - [ 0.0003560900000000, -0.0000254900000000, -0.0010437400000000 ] - [ -0.0000708500000000, 0.0001362200000000, -0.0003875600000000 ] - [ -0.0000835100000000, -0.0001299100000000, -0.0003870100000000 ] - [ 0.0001530400000000, -0.0000089400000000, -0.0003880500000000 ] - [ 0.0000433300000000, -0.0001122900000000, -0.0006203100000000 ] - [ 0.0000771600000000, 0.0000947400000000, -0.0006203300000000 ] - [ -0.0001190800000000, 0.0000203000000000, -0.0006207800000000 ] - [ 0.0002017600000000, -0.0000741400000000, -0.0008325500000000 ] - [ -0.0000386300000000, 0.0001847700000000, -0.0008344000000000 ] - [ -0.0001165000000000, -0.0001593600000000, -0.0008295900000000 ] - [ 0.0000007200000000, 0.0000009600000000, -0.0004837300000000 ] - [ 0.0000013300000000, -0.0000000800000000, -0.0002960100000000 ] - [ -0.0000012600000000, -0.0000013900000000, -0.0004620500000000 ] - [ -0.0000013800000000, 0.0000021200000000, -0.0003011600000000 ] - [ -0.0000978500000000, -0.0003056300000000, -0.0007691500000000 ] - [ -0.0002148100000000, 0.0002364900000000, -0.0007698200000000 ] - [ 0.0003142400000000, 0.0000652200000000, -0.0007689900000000 ] - [ 0.0003527900000000, -0.0003214400000000, -0.0007554400000000 ] - [ -0.0004165000000000, -0.0003487600000000, -0.0001576500000000 ] - [ 0.0001712100000000, 0.0004876700000000, -0.0002992900000000 ] - [ 0.0000887000000000, -0.0001261700000000, -0.0009458400000000 ] - [ -0.0000584200000000, 0.0000631600000000, -0.0001471000000000 ] - [ -0.0000988300000000, 0.0001311000000000, -0.0013261500000000 ] - [ 0.0002095400000000, -0.0000701300000000, -0.0008750700000000 ] - [ -0.0000649200000000, 0.0001728800000000, -0.0008452100000000 ] - [ -0.0001396600000000, -0.0001169000000000, -0.0008667000000000 ] - [ -0.0000091900000000, 0.0000504400000000, -0.0004583500000000 ] - [ -0.0008640700000000, -0.0010531300000000, -0.0006717500000000 ] - [ 0.0009458000000000, -0.0005392900000000, 0.0012094600000000 ] - [ 0.0000482700000000, -0.0000279000000000, -0.0002930500000000 ] - [ 0.0034376600000000, -0.0093853700000000, -0.0135901400000000 ] - [ -0.0065841700000000, -0.0001828900000000, 0.0073584800000000 ] - [ 0.0140610000000000, 0.0002515800000000, -0.0040539000000000 ] - [ -0.0000039300000000, -0.0000632200000000, 0.0007863700000000 ] - [ -0.0011898600000000, 0.0022133200000000, -0.0057791300000000 ] - [ -0.0000008200000000, -0.0000014400000000, 0.0006647100000000 ] - [ 0.0000521600000000, 0.0000013500000000, 0.0006124500000000 ] - [ 0.0041565800000000, -0.0019567100000000, -0.0015337500000000 ] - [ -0.0000008500000000, -0.0000037800000000, 0.0006464800000000 ] - [ 0.0107156900000000, -0.0122687000000000, -0.0044771500000000 ] - [ 0.0025970700000000, 0.0092197300000000, -0.0051784000000000 ] - [ -0.0067267200000000, 0.0034131000000000, -0.0025575800000000 ] - [ 0.0004067100000000, 0.0009532400000000, 0.0012739800000000 ] - [ 0.0003843900000000, -0.0004774400000000, -0.0006646800000000 ] - [ -0.0009652100000000, -0.0004118400000000, 0.0007621900000000 ] - [ 0.0179522900000000, -0.0121000400000000, -0.0127388900000000 ] - [ -0.0000414100000000, -0.0000365600000000, 0.0013434600000000 ] - [ 0.0000531000000000, -0.0000220800000000, 0.0013429400000000 ] - [ -0.0000108400000000, 0.0000527000000000, 0.0013432600000000 ] - [ -0.0000867400000000, 0.0000455400000000, 0.0009840600000000 ] - [ 0.0000071200000000, -0.0000990700000000, 0.0009862100000000 ] - [ 0.0000818200000000, 0.0000561200000000, 0.0009866300000000 ] - [ -0.0001608300000000, 0.0001932200000000, 0.0013345500000000 ] - [ -0.0002215500000000, 0.0001434100000000, 0.0013451300000000 ] - [ 0.0002046900000000, 0.0000935700000000, 0.0012553700000000 ] - [ -0.0000684100000000, -0.0002139500000000, 0.0011963500000000 ] - [ -0.0004902500000000, -0.0008699500000000, 0.0021333500000000 ] - [ 0.0000995400000000, 0.0011740900000000, -0.0020746400000000 ] - [ 0.0004890200000000, 0.0011986400000000, 0.0041449900000000 ] - [ -0.0000006400000000, 0.0000129700000000, 0.0013076000000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016153800000000, 0.0023700800000000, 0.0200231800000000 ] - [ 0.0007361700000000, 0.0001229700000000, -0.0009638800000000 ] - [ -0.0002961200000000, 0.0001836700000000, -0.0009896400000000 ] - [ 0.0041341500000000, 0.0068171000000000, 0.0037136500000000 ] - [ 0.0037818200000000, -0.0085871100000000, 0.0049022800000000 ] - [ -0.0092832200000000, -0.0010395500000000, -0.0020462900000000 ] - [ 0.0859390400000000, 0.0029075700000000, -0.2026631700000000 ] - [ -0.0049265700000000, 0.0078362900000000, -0.0244568300000000 ] - [ -0.0049038000000000, -0.0078293200000000, -0.0244569700000000 ] - [ -0.0117928900000000, 0.0181513500000000, -0.0039614200000000 ] - [ 0.0008225400000000, 0.0000963400000000, 0.0024928800000000 ] - [ -0.0005045100000000, -0.0008679500000000, 0.0023634000000000 ] - [ -0.0103350600000000, -0.0164899800000000, -0.0057394200000000 ] - [ 0.0003679000000000, 0.0013267400000000, 0.0053533700000000 ] - [ 0.0008574200000000, -0.0015642800000000, 0.0053517100000000 ] - [ -0.0014654200000000, 0.0004380000000000, 0.0055827400000000 ] - [ 0.0000316000000000, 0.0000451000000000, 0.0036527800000000 ] - [ -0.0000558100000000, 0.0000042900000000, 0.0036553700000000 ] - [ 0.0000226900000000, -0.0000515000000000, 0.0036527600000000 ] - [ 0.0001471400000000, -0.0002129100000000, 0.0034138800000000 ] - [ 0.0001103400000000, 0.0002341500000000, 0.0034133000000000 ] - [ -0.0002562300000000, -0.0000192800000000, 0.0034135300000000 ] - [ -0.0017632100000000, -0.0000939200000000, 0.0054318500000000 ] - [ 0.0009556200000000, -0.0014628800000000, 0.0054449700000000 ] - [ 0.0007689000000000, 0.0015880700000000, 0.0054316000000000 ] - [ -0.0000001700000000, -0.0000019200000000, 0.0024587200000000 ] - [ 0.0000005400000000, -0.0000002800000000, 0.0026296400000000 ] - [ -0.0000012300000000, -0.0000019400000000, 0.0025367100000000 ] - [ 0.0000017300000000, 0.0000017700000000, 0.0027099000000000 ] - [ 0.0008355100000000, 0.0014206500000000, 0.0054970600000000 ] - [ 0.0008129000000000, -0.0014330200000000, 0.0054976000000000 ] - [ -0.0016476700000000, 0.0000126300000000, 0.0054977600000000 ] - [ -0.0001073600000000, -0.0000313900000000, 0.0035758700000000 ] - [ -0.0002356600000000, 0.0001171000000000, 0.0035490800000000 ] - [ 0.0002074800000000, -0.0000646900000000, 0.0037132800000000 ] - [ 0.0000932100000000, -0.0001819500000000, 0.0033948200000000 ] - [ -0.0000119200000000, 0.0001970900000000, 0.0033977100000000 ] - [ -0.0003551700000000, -0.0000130300000000, 0.0035889200000000 ] - [ -0.0017564700000000, -0.0001064100000000, 0.0054020700000000 ] - [ 0.0009711400000000, -0.0014630800000000, 0.0054023200000000 ] - [ 0.0007883800000000, 0.0015779500000000, 0.0054158600000000 ] - [ -0.0000212200000000, -0.0000098400000000, 0.0024743200000000 ] - [ 0.0003806400000000, -0.0008353700000000, 0.0019239500000000 ] - [ 0.0004639700000000, 0.0007768200000000, 0.0016377300000000 ] - [ -0.0000131400000000, 0.0000135300000000, 0.0026770200000000 ] - [ -0.0072610000000000, 0.0114165800000000, 0.0123645100000000 ] - [ -0.0078727500000000, -0.0109779300000000, 0.0123634200000000 ] - [ -0.0074655000000000, 0.0004422000000000, 0.0062155200000000 ] - [ -0.0000435900000000, 0.0000515200000000, -0.0042646600000000 ] - [ -0.0029878000000000, 0.0035086100000000, 0.0177885700000000 ] - [ -0.0000007000000000, -0.0000007800000000, -0.0043756900000000 ] - [ -0.0000279700000000, 0.0000252600000000, -0.0044146300000000 ] - [ -0.0038513500000000, -0.0047589100000000, 0.0175101400000000 ] - [ 0.0000026900000000, 0.0000014700000000, -0.0044008700000000 ] - [ -0.0239801700000000, -0.0050854200000000, 0.1040319300000000 ] - [ 0.0006005300000000, -0.0052604800000000, 0.0220292500000000 ] - [ 0.0020950500000000, 0.0054910000000000, 0.0220183100000000 ] - [ -0.0018838300000000, -0.0035223700000000, -0.0063132800000000 ] - [ -0.0021293200000000, 0.0042561600000000, -0.0076310300000000 ] - [ 0.0044573800000000, 0.0005091400000000, -0.0062739300000000 ] - [ -0.0031741500000000, 0.0001732300000000, 0.0406854700000000 ] - [ 0.0004509900000000, -0.0000720800000000, -0.0075858100000000 ] - [ -0.0001663500000000, 0.0004294100000000, -0.0075917600000000 ] - [ -0.0002883900000000, -0.0003570800000000, -0.0075848200000000 ] - [ 0.0003973000000000, 0.0000086600000000, -0.0079546300000000 ] - [ -0.0002025800000000, 0.0003393400000000, -0.0079528400000000 ] - [ -0.0001924700000000, -0.0003458900000000, -0.0079523700000000 ] - [ 0.0001790000000000, -0.0001856300000000, -0.0087746200000000 ] - [ 0.0004842000000000, -0.0000734300000000, -0.0075347300000000 ] - [ -0.0001510900000000, 0.0003815100000000, -0.0075114400000000 ] - [ -0.0003120500000000, -0.0003248300000000, -0.0075863800000000 ] - [ -0.0004461300000000, -0.0000736000000000, -0.0070033500000000 ] - [ -0.0007403600000000, 0.0010571400000000, -0.0092316300000000 ] - [ -0.0005979400000000, -0.0009270900000000, -0.0093371200000000 ] - [ -0.0000050100000000, -0.0000033200000000, -0.0087275400000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0016704500000000, -0.0020699100000000, -0.0194912100000000 ] - [ -0.0009083300000000, -0.0003398500000000, 0.0011686600000000 ] - [ 0.0005637000000000, -0.0002286000000000, 0.0011949500000000 ] - [ -0.0039779400000000, -0.0069785800000000, -0.0039419200000000 ] - [ -0.0035281800000000, 0.0086664100000000, -0.0051099500000000 ] - [ 0.0088424600000000, 0.0010715300000000, 0.0017615700000000 ] - [ -0.0849140700000000, -0.0028804300000000, 0.1965566800000000 ] - [ 0.0050011400000000, -0.0077916000000000, 0.0242675800000000 ] - [ 0.0047428300000000, 0.0079205300000000, 0.0242680600000000 ] - [ 0.0117089700000000, -0.0179937500000000, 0.0035944300000000 ] - [ -0.0008148000000000, -0.0000932100000000, -0.0023001700000000 ] - [ 0.0004971700000000, 0.0008537700000000, -0.0025139600000000 ] - [ 0.0102662900000000, 0.0163534700000000, 0.0056970000000000 ] - [ -0.0003011400000000, -0.0014788500000000, -0.0052532300000000 ] - [ -0.0010236700000000, 0.0015769300000000, -0.0052558100000000 ] - [ 0.0015637800000000, -0.0002968600000000, -0.0054859200000000 ] - [ -0.0001474300000000, 0.0002100200000000, -0.0033521000000000 ] - [ -0.0001086400000000, -0.0002335600000000, -0.0033538100000000 ] - [ 0.0002560100000000, 0.0000206600000000, -0.0033521900000000 ] - [ -0.0000316300000000, -0.0000459800000000, -0.0035910100000000 ] - [ 0.0000581700000000, -0.0000036200000000, -0.0035901100000000 ] - [ -0.0000247600000000, 0.0000511000000000, -0.0035905000000000 ] - [ 0.0016489100000000, -0.0000234000000000, -0.0054269400000000 ] - [ -0.0007953500000000, 0.0014214100000000, -0.0054432300000000 ] - [ -0.0008129700000000, -0.0014284500000000, -0.0054301900000000 ] - [ 0.0000001800000000, 0.0000015500000000, -0.0026258200000000 ] - [ 0.0000010100000000, -0.0000000500000000, -0.0024705300000000 ] - [ -0.0000014900000000, -0.0000010100000000, -0.0026822800000000 ] - [ -0.0000014300000000, 0.0000012000000000, -0.0024969500000000 ] - [ -0.0007798600000000, -0.0015678800000000, -0.0053811900000000 ] - [ -0.0009673100000000, 0.0014580000000000, -0.0053815400000000 ] - [ 0.0017477300000000, 0.0001073900000000, -0.0053812700000000 ] - [ -0.0000073800000000, 0.0002889500000000, -0.0033604500000000 ] - [ 0.0000699500000000, -0.0003484100000000, -0.0033340700000000 ] - [ 0.0000700300000000, 0.0000331200000000, -0.0034981300000000 ] - [ 0.0000236100000000, -0.0000737000000000, -0.0036565500000000 ] - [ 0.0001776900000000, 0.0000335100000000, -0.0036617800000000 ] - [ 0.0000760200000000, 0.0000419400000000, -0.0038537200000000 ] - [ 0.0016381800000000, -0.0000145500000000, -0.0054579200000000 ] - [ -0.0008061200000000, 0.0014193400000000, -0.0054607300000000 ] - [ -0.0008340700000000, -0.0014137100000000, -0.0054730200000000 ] - [ 0.0000199300000000, 0.0000104800000000, -0.0026070500000000 ] - [ -0.0003834100000000, 0.0008505000000000, -0.0017289000000000 ] - [ -0.0004668900000000, -0.0007937800000000, -0.0018206900000000 ] - [ 0.0000155200000000, -0.0000120700000000, -0.0025010400000000 ] - [ 0.0073930200000000, -0.0117399400000000, -0.0124134600000000 ] - [ 0.0078068800000000, 0.0111816600000000, -0.0124151500000000 ] - [ 0.0075065500000000, -0.0003241400000000, -0.0061913900000000 ] - [ 0.0000403600000000, -0.0000535200000000, 0.0044994400000000 ] - [ 0.0028274800000000, -0.0033137700000000, -0.0181333200000000 ] - [ -0.0000014400000000, -0.0000018800000000, 0.0043743400000000 ] - [ 0.0000297100000000, -0.0000218800000000, 0.0043125300000000 ] - [ 0.0037102100000000, 0.0045849800000000, -0.0175065100000000 ] - [ -0.0000001900000000, 0.0000006600000000, 0.0043521300000000 ] - [ 0.0218700600000000, 0.0048289900000000, -0.0970028500000000 ] - [ -0.0005599300000000, 0.0053506900000000, -0.0213873200000000 ] - [ -0.0021771900000000, -0.0054826600000000, -0.0213822200000000 ] - [ 0.0018071600000000, 0.0035580900000000, 0.0059301000000000 ] - [ 0.0020608700000000, -0.0042909200000000, 0.0072298300000000 ] - [ -0.0043044700000000, -0.0004930200000000, 0.0058701200000000 ] - [ 0.0047022800000000, -0.0002041300000000, -0.0410471500000000 ] - [ -0.0003963400000000, -0.0000078800000000, 0.0079134300000000 ] - [ 0.0002061300000000, -0.0003443400000000, 0.0079209000000000 ] - [ 0.0001924500000000, 0.0003460500000000, 0.0079159700000000 ] - [ -0.0004491500000000, 0.0000693900000000, 0.0075416400000000 ] - [ 0.0001659500000000, -0.0004250800000000, 0.0075436200000000 ] - [ 0.0002848900000000, 0.0003574300000000, 0.0075434300000000 ] - [ -0.0001796300000000, 0.0001813300000000, 0.0087239300000000 ] - [ -0.0004288700000000, -0.0000066000000000, 0.0078637100000000 ] - [ 0.0001891400000000, -0.0002922300000000, 0.0078408900000000 ] - [ 0.0002158300000000, 0.0003101300000000, 0.0079149600000000 ] - [ 0.0004083200000000, 0.0001578700000000, 0.0065575000000000 ] - [ 0.0006991100000000, -0.0011430300000000, 0.0088294100000000 ] - [ 0.0006963200000000, 0.0009338000000000, 0.0089334600000000 ] - [ 0.0000025000000000, 0.0000039300000000, 0.0086749900000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ 0.0008260100000000, -0.0005403200000000, 0.0019082100000000 ] - [ -0.0001837200000000, 0.0014663300000000, 0.0033795800000000 ] - [ 0.0025259200000000, 0.0012594900000000, -0.0049139000000000 ] - [ 0.0532828400000000, 0.0035035000000000, 0.0128237600000000 ] - [ 0.0052077200000000, -0.0193970800000000, -0.0063680300000000 ] - [ 0.0088850100000000, 0.0336594200000000, -0.0065758500000000 ] - [ 0.0072611400000000, -0.0118088100000000, -0.0117872300000000 ] - [ -0.0016302200000000, 0.0116924600000000, -0.0097991800000000 ] - [ 0.0230199300000000, 0.0078357700000000, 0.0212498500000000 ] - [ -0.2213343400000000, -0.0007682800000000, -0.0014756600000000 ] - [ 0.0003362800000000, -0.0000060000000000, 0.0000936000000000 ] - [ 0.0006341100000000, -0.0001369500000000, -0.0000810500000000 ] - [ 0.0064321500000000, -0.0106777200000000, 0.0000344400000000 ] - [ -0.0001093400000000, -0.0001117100000000, -0.0002914400000000 ] - [ -0.0003944600000000, 0.0000753900000000, -0.0004569400000000 ] - [ -0.0002608200000000, -0.0000590700000000, 0.0008633000000000 ] - [ -0.0000583900000000, 0.0001279500000000, 0.0001429700000000 ] - [ -0.0000835200000000, -0.0001149200000000, 0.0001443000000000 ] - [ 0.0001395100000000, -0.0000153900000000, 0.0001440200000000 ] - [ 0.0000571500000000, -0.0001310300000000, -0.0000974900000000 ] - [ 0.0000829500000000, 0.0001162300000000, -0.0000965700000000 ] - [ -0.0001388400000000, 0.0000165200000000, -0.0000958000000000 ] - [ -0.0000693100000000, -0.0000574800000000, -0.0000314600000000 ] - [ 0.0000319400000000, -0.0000364800000000, 0.0000077900000000 ] - [ -0.0000718100000000, 0.0000959400000000, -0.0000097000000000 ] - [ 0.0000016300000000, -0.0000061800000000, -0.0000887100000000 ] - [ 0.0000007800000000, -0.0000003900000000, 0.0000738900000000 ] - [ -0.0000009100000000, -0.0000007800000000, -0.0000792000000000 ] - [ 0.0000043600000000, 0.0000048200000000, 0.0001007600000000 ] - [ 0.0000254600000000, -0.0000776600000000, 0.0000465200000000 ] - [ -0.0000796700000000, 0.0000172900000000, 0.0000465200000000 ] - [ 0.0000541900000000, 0.0000600100000000, 0.0000452000000000 ] - [ -0.0000104000000000, 0.0001284000000000, 0.0000868300000000 ] - [ -0.0000965900000000, -0.0001469500000000, 0.0001245500000000 ] - [ 0.0001299700000000, 0.0000212700000000, 0.0000910200000000 ] - [ 0.0000637100000000, -0.0001130000000000, -0.0001301400000000 ] - [ 0.0000940000000000, 0.0001335800000000, -0.0001052400000000 ] - [ -0.0001284100000000, 0.0000279500000000, -0.0001839000000000 ] - [ -0.0000550300000000, -0.0000602700000000, -0.0000396900000000 ] - [ 0.0000807900000000, -0.0000214600000000, -0.0000400400000000 ] - [ -0.0000247100000000, 0.0000799600000000, -0.0000413500000000 ] - [ 0.0000009400000000, 0.0000060600000000, -0.0000705300000000 ] - [ -0.0001098700000000, 0.0000008500000000, 0.0000901700000000 ] - [ 0.0000620500000000, -0.0001519600000000, -0.0000861300000000 ] - [ 0.0000058100000000, -0.0000012400000000, 0.0000822900000000 ] - [ 0.0005023300000000, 0.0000723600000000, -0.0009058800000000 ] - [ 0.0010081900000000, 0.0009267900000000, 0.0005467100000000 ] - [ 0.0001934400000000, 0.0011284600000000, 0.0003967800000000 ] - [ -0.0000681100000000, 0.0000736500000000, 0.0001274500000000 ] - [ 0.0073591900000000, 0.0008299300000000, -0.0002021300000000 ] - [ -0.0000002500000000, -0.0000012400000000, 0.0000094200000000 ] - [ -0.0000771500000000, -0.0000613400000000, -0.0000409900000000 ] - [ -0.0010547900000000, 0.0028982600000000, 0.0000513500000000 ] - [ 0.0000011900000000, 0.0000009100000000, -0.0000142300000000 ] - [ 0.0187421800000000, -0.0234852200000000, 0.0077661700000000 ] - [ 0.0329780500000000, 0.0243244700000000, 0.0101419400000000 ] - [ 0.0627530000000000, -0.0114549300000000, -0.0159157500000000 ] - [ -0.0015092400000000, 0.0003841900000000, -0.0033356300000000 ] - [ 0.0011862600000000, 0.0014999400000000, 0.0021665500000000 ] - [ 0.0009431900000000, -0.0014032300000000, 0.0006124100000000 ] - [ -0.0079289800000000, -0.0117859600000000, 0.0000148000000000 ] - [ 0.0000187800000000, -0.0000418300000000, 0.0001910500000000 ] - [ 0.0000165200000000, 0.0000484400000000, 0.0001702300000000 ] - [ -0.0000471700000000, -0.0000064100000000, 0.0001780600000000 ] - [ -0.0000284700000000, 0.0000396300000000, -0.0001840400000000 ] - [ -0.0000170200000000, -0.0000432500000000, -0.0001862200000000 ] - [ 0.0000467800000000, 0.0000067800000000, -0.0001852700000000 ] - [ 0.0004400200000000, -0.0000463600000000, -0.0000062100000000 ] - [ 0.0000089500000000, -0.0000324700000000, 0.0001837400000000 ] - [ 0.0000271700000000, 0.0000553400000000, 0.0001721000000000 ] - [ -0.0000441200000000, -0.0000241000000000, 0.0001798300000000 ] - [ 0.0000841400000000, 0.0000428900000000, -0.0003231400000000 ] - [ -0.0000571600000000, 0.0000008100000000, -0.0002906700000000 ] - [ 0.0001158200000000, 0.0001632400000000, 0.0000534000000000 ] - [ 0.0000012600000000, 0.0000021800000000, -0.0000061700000000 ]- atom: 10 displacement: [ -0.0100000000000000, -0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.0009452400000000, 0.0008131800000000, -0.0017255500000000 ] - [ -0.0000350200000000, -0.0016955300000000, -0.0031697800000000 ] - [ -0.0021952600000000, -0.0013068900000000, 0.0052663100000000 ] - [ -0.0530393500000000, -0.0039205900000000, -0.0126631000000000 ] - [ -0.0050413500000000, 0.0198327100000000, 0.0061067700000000 ] - [ -0.0089935000000000, -0.0336341100000000, 0.0064341900000000 ] - [ -0.0074858000000000, 0.0116562800000000, 0.0117164100000000 ] - [ 0.0016722000000000, -0.0118135800000000, 0.0097530100000000 ] - [ -0.0233848700000000, -0.0078228500000000, -0.0218063700000000 ] - [ 0.2263087000000000, -0.0007683100000000, -0.0014977100000000 ] - [ -0.0003381900000000, -0.0000058400000000, 0.0000925500000000 ] - [ -0.0006372700000000, 0.0001505700000000, -0.0000818700000000 ] - [ -0.0065574300000000, 0.0108735700000000, 0.0000347000000000 ] - [ 0.0001811900000000, -0.0000479800000000, 0.0003609900000000 ] - [ 0.0002240800000000, -0.0000510600000000, 0.0005238900000000 ] - [ 0.0003517900000000, 0.0001931700000000, -0.0007759400000000 ] - [ -0.0000583900000000, 0.0001279000000000, 0.0001436100000000 ] - [ -0.0000821900000000, -0.0001147400000000, 0.0001426500000000 ] - [ 0.0001402900000000, -0.0000153800000000, 0.0001428200000000 ] - [ 0.0000576800000000, -0.0001278000000000, -0.0000947100000000 ] - [ 0.0000857200000000, 0.0001143800000000, -0.0000952200000000 ] - [ -0.0001419400000000, 0.0000156900000000, -0.0000966200000000 ] - [ -0.0000376900000000, -0.0000593800000000, 0.0000128200000000 ] - [ 0.0001236000000000, 0.0000018700000000, -0.0000288600000000 ] - [ 0.0000227300000000, 0.0000569400000000, -0.0000121400000000 ] - [ -0.0000020200000000, 0.0000059100000000, -0.0000877300000000 ] - [ 0.0000008100000000, -0.0000002100000000, 0.0000724200000000 ] - [ -0.0000014000000000, -0.0000008900000000, -0.0000806800000000 ] - [ -0.0000045400000000, -0.0000012000000000, 0.0001015000000000 ] - [ 0.0000259100000000, -0.0000755600000000, 0.0000444900000000 ] - [ -0.0000786500000000, 0.0000153000000000, 0.0000450400000000 ] - [ 0.0000520600000000, 0.0000600200000000, 0.0000446800000000 ] - [ -0.0001059800000000, 0.0001291100000000, 0.0001143100000000 ] - [ -0.0000694000000000, -0.0000837400000000, 0.0000764600000000 ] - [ 0.0001497300000000, -0.0000524200000000, 0.0001100000000000 ] - [ 0.0000525200000000, -0.0001434900000000, -0.0001478800000000 ] - [ 0.0000721800000000, 0.0000957700000000, -0.0001745600000000 ] - [ -0.0001514700000000, 0.0000022600000000, -0.0000948300000000 ] - [ -0.0000553300000000, -0.0000599700000000, -0.0000376800000000 ] - [ 0.0000801400000000, -0.0000157200000000, -0.0000410400000000 ] - [ -0.0000249100000000, 0.0000769200000000, -0.0000370800000000 ] - [ -0.0000026100000000, -0.0000055700000000, -0.0000697300000000 ] - [ 0.0001109300000000, 0.0000008300000000, 0.0000897400000000 ] - [ -0.0000629000000000, 0.0001493500000000, -0.0000863800000000 ] - [ -0.0000038200000000, 0.0000031100000000, 0.0000832200000000 ] - [ -0.0004565800000000, -0.0002428900000000, 0.0009355900000000 ] - [ -0.0011913500000000, -0.0009002900000000, -0.0005314300000000 ] - [ -0.0000819100000000, -0.0010166700000000, -0.0003674200000000 ] - [ 0.0000648900000000, -0.0000748900000000, 0.0001271600000000 ] - [ -0.0073970900000000, -0.0008113300000000, -0.0002028700000000 ] - [ -0.0000018400000000, -0.0000015700000000, 0.0000093200000000 ] - [ 0.0000787000000000, 0.0000626100000000, -0.0000412800000000 ] - [ 0.0010632400000000, -0.0029429600000000, 0.0000516500000000 ] - [ 0.0000013000000000, 0.0000015300000000, -0.0000145400000000 ] - [ -0.0184991700000000, 0.0223187600000000, -0.0069974200000000 ] - [ -0.0320353400000000, -0.0223794800000000, -0.0091765900000000 ] - [ -0.0685681300000000, 0.0121661800000000, 0.0182060300000000 ] - [ 0.0015279200000000, -0.0003000900000000, 0.0028914700000000 ] - [ -0.0012488600000000, -0.0016262200000000, -0.0024967900000000 ] - [ -0.0008751900000000, 0.0014340400000000, -0.0009578300000000 ] - [ 0.0080046000000000, 0.0119309800000000, 0.0000164000000000 ] - [ 0.0000344900000000, -0.0000381800000000, 0.0001708300000000 ] - [ 0.0000222800000000, 0.0000355800000000, 0.0001912200000000 ] - [ -0.0000465400000000, -0.0000032300000000, 0.0001846500000000 ] - [ -0.0000272900000000, 0.0000380800000000, -0.0001892600000000 ] - [ -0.0000184400000000, -0.0000425500000000, -0.0001876800000000 ] - [ 0.0000477500000000, 0.0000068700000000, -0.0001863200000000 ] - [ -0.0004355400000000, 0.0000429100000000, -0.0000069900000000 ] - [ 0.0000468800000000, -0.0000421900000000, 0.0001739400000000 ] - [ 0.0000078800000000, 0.0000305500000000, 0.0001880200000000 ] - [ -0.0000495200000000, 0.0000073900000000, 0.0001767300000000 ] - [ -0.0001383200000000, 0.0000321200000000, -0.0000577600000000 ] - [ 0.0000230000000000, -0.0000866500000000, -0.0000791000000000 ] - [ -0.0000253000000000, -0.0001498200000000, -0.0004311200000000 ] - [ -0.0000022700000000, -0.0000006000000000, -0.0000057300000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008522000000000, -0.0026035400000000, 0.0012758800000000 ] - [ 0.0018286300000000, 0.0020397900000000, 0.0012758800000000 ] - [ -0.0026808300000000, 0.0005637400000000, 0.0012758800000000 ] - [ 0.0115507700000000, -0.0010990300000000, -0.0003740400000000 ] - [ -0.0048235900000000, 0.0105527800000000, -0.0003740400000000 ] - [ -0.0067271800000000, -0.0094537400000000, -0.0003740400000000 ] - [ -0.0090494300000000, 0.0148938400000000, -0.0037649500000000 ] - [ -0.0083737300000000, -0.0152839600000000, -0.0037649500000000 ] - [ 0.0174231600000000, 0.0003901200000000, -0.0037649500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0820974600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014558600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012515300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086144700000000 ] - [ 0.0003775600000000, 0.0005107600000000, 0.0024219900000000 ] - [ 0.0002535500000000, -0.0005823600000000, 0.0024219900000000 ] - [ -0.0006311100000000, 0.0000716000000000, 0.0024219900000000 ] - [ -0.0000159700000000, 0.0000900200000000, 0.0017787100000000 ] - [ -0.0000699700000000, -0.0000588400000000, 0.0017787100000000 ] - [ 0.0000859400000000, -0.0000311800000000, 0.0017787100000000 ] - [ 0.0000988500000000, -0.0001684400000000, 0.0015389700000000 ] - [ 0.0000964500000000, 0.0001698300000000, 0.0015389700000000 ] - [ -0.0001953000000000, -0.0000013900000000, 0.0015389700000000 ] - [ -0.0008316500000000, -0.0000820900000000, 0.0025219600000000 ] - [ 0.0004869200000000, -0.0006791800000000, 0.0025219600000000 ] - [ 0.0003447300000000, 0.0007612700000000, 0.0025219600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011020600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012608300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011363600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013224600000000 ] - [ 0.0004022600000000, 0.0006205600000000, 0.0025853300000000 ] - [ 0.0003362900000000, -0.0006586500000000, 0.0025853300000000 ] - [ -0.0007385500000000, 0.0000380900000000, 0.0025853300000000 ] - [ -0.0000806300000000, -0.0000464400000000, 0.0016997700000000 ] - [ 0.0000805300000000, -0.0000466100000000, 0.0016997700000000 ] - [ 0.0000001000000000, 0.0000930500000000, 0.0016997700000000 ] - [ 0.0000901000000000, -0.0001575100000000, 0.0014582100000000 ] - [ 0.0000913600000000, 0.0001567800000000, 0.0014582100000000 ] - [ -0.0001814500000000, 0.0000007300000000, 0.0014582100000000 ] - [ -0.0008520100000000, -0.0000843300000000, 0.0024939500000000 ] - [ 0.0004990400000000, -0.0006956900000000, 0.0024939500000000 ] - [ 0.0003529700000000, 0.0007800300000000, 0.0024939500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011197900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007653500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033339800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013268000000000 ] - [ 0.0007971900000000, -0.0004234400000000, 0.0018467000000000 ] - [ -0.0007653000000000, -0.0004786600000000, 0.0018467000000000 ] - [ -0.0000318800000000, 0.0009021000000000, 0.0018467000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019723100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014593600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020390400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021320800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027141000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020573900000000 ] - [ 0.0104907000000000, -0.0267924900000000, 0.0331374400000000 ] - [ 0.0179576300000000, 0.0224814600000000, 0.0331374400000000 ] - [ -0.0284483300000000, 0.0043110300000000, 0.0331374400000000 ] - [ -0.0005019600000000, -0.0000496600000000, -0.0038440600000000 ] - [ 0.0002939900000000, -0.0004098800000000, -0.0038440600000000 ] - [ 0.0002079700000000, 0.0004595400000000, -0.0038440600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000959100000000 ] - [ 0.0002237100000000, -0.0000541100000000, -0.0034345200000000 ] - [ -0.0000649900000000, 0.0002208000000000, -0.0034345200000000 ] - [ -0.0001587200000000, -0.0001666800000000, -0.0034345200000000 ] - [ 0.0001710100000000, 0.0000240200000000, -0.0038063300000000 ] - [ -0.0001063100000000, 0.0001360900000000, -0.0038063300000000 ] - [ -0.0000647000000000, -0.0001601100000000, -0.0038063300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040997600000000 ] - [ 0.0002460900000000, -0.0000192000000000, -0.0034637700000000 ] - [ -0.0001064100000000, 0.0002227200000000, -0.0034637700000000 ] - [ -0.0001396800000000, -0.0002035200000000, -0.0034637700000000 ] - [ -0.0000598000000000, -0.0006983300000000, -0.0034564100000000 ] - [ 0.0006346700000000, 0.0002973800000000, -0.0034564100000000 ] - [ -0.0005748700000000, 0.0004009500000000, -0.0034564100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040657900000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009232200000000, 0.0028247700000000, -0.0010199200000000 ] - [ -0.0019847100000000, -0.0022119200000000, -0.0010199200000000 ] - [ 0.0029079300000000, -0.0006128500000000, -0.0010199200000000 ] - [ -0.0113478400000000, 0.0008462200000000, 0.0000787700000000 ] - [ 0.0049410700000000, -0.0102506300000000, 0.0000787700000000 ] - [ 0.0064067700000000, 0.0094044100000000, 0.0000787700000000 ] - [ 0.0090321100000000, -0.0151377000000000, 0.0037938300000000 ] - [ 0.0085935800000000, 0.0153908900000000, 0.0037938300000000 ] - [ -0.0176256900000000, -0.0002531900000000, 0.0037938300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0837592000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012902200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014262000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088396900000000 ] - [ -0.0003095000000000, -0.0006702300000000, -0.0023729000000000 ] - [ -0.0004256900000000, 0.0006031500000000, -0.0023729000000000 ] - [ 0.0007351800000000, 0.0000670800000000, -0.0023729000000000 ] - [ -0.0000998300000000, 0.0001671200000000, -0.0015032400000000 ] - [ -0.0000948200000000, -0.0001700200000000, -0.0015032400000000 ] - [ 0.0001946500000000, 0.0000028900000000, -0.0015032400000000 ] - [ 0.0000156900000000, -0.0000903600000000, -0.0017420500000000 ] - [ 0.0000704100000000, 0.0000587700000000, -0.0017420500000000 ] - [ -0.0000861000000000, 0.0000316000000000, -0.0017420500000000 ] - [ 0.0007331300000000, -0.0000362900000000, -0.0025588100000000 ] - [ -0.0003351300000000, 0.0006530500000000, -0.0025588100000000 ] - [ -0.0003979900000000, -0.0006167600000000, -0.0025588100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012824800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011285000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013081800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011225900000000 ] - [ -0.0003523200000000, -0.0007763200000000, -0.0025128400000000 ] - [ -0.0004961500000000, 0.0006932700000000, -0.0025128400000000 ] - [ 0.0008484700000000, 0.0000830400000000, -0.0025128400000000 ] - [ -0.0000334700000000, 0.0003081300000000, -0.0015099900000000 ] - [ -0.0002501100000000, -0.0001830500000000, -0.0015099900000000 ] - [ 0.0002835800000000, -0.0001250800000000, -0.0015099900000000 ] - [ 0.0000256800000000, -0.0000983400000000, -0.0017469200000000 ] - [ 0.0000723200000000, 0.0000714100000000, -0.0017469200000000 ] - [ -0.0000980000000000, 0.0000269300000000, -0.0017469200000000 ] - [ 0.0007479900000000, -0.0000355000000000, -0.0025932900000000 ] - [ -0.0003432500000000, 0.0006655300000000, -0.0025932900000000 ] - [ -0.0004047400000000, -0.0006300300000000, -0.0025932900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012649800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005902300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035992900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011657700000000 ] - [ -0.0007491200000000, 0.0003068700000000, -0.0018090700000000 ] - [ 0.0006403200000000, 0.0004953200000000, -0.0018090700000000 ] - [ 0.0001088000000000, -0.0008021900000000, -0.0018090700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022408200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004464800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020715600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020636200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026677400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020418200000000 ] - [ -0.0103345900000000, 0.0265848100000000, -0.0331772400000000 ] - [ -0.0178558300000000, -0.0222424200000000, -0.0331772400000000 ] - [ 0.0281904200000000, -0.0043423900000000, -0.0331772400000000 ] - [ 0.0004458200000000, 0.0001322500000000, 0.0035046800000000 ] - [ -0.0003374500000000, 0.0003199600000000, 0.0035046800000000 ] - [ -0.0001083700000000, -0.0004522200000000, 0.0035046800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000194200000000 ] - [ -0.0001739800000000, -0.0000228800000000, 0.0038267300000000 ] - [ 0.0001068000000000, -0.0001392300000000, 0.0038267300000000 ] - [ 0.0000671800000000, 0.0001621100000000, 0.0038267300000000 ] - [ -0.0002263600000000, 0.0000471200000000, 0.0034539900000000 ] - [ 0.0000723800000000, -0.0002195900000000, 0.0034539900000000 ] - [ 0.0001539800000000, 0.0001724700000000, 0.0034539900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041161700000000 ] - [ -0.0001939100000000, -0.0000520100000000, 0.0038552900000000 ] - [ 0.0001419900000000, -0.0001419200000000, 0.0038552900000000 ] - [ 0.0000519100000000, 0.0001939300000000, 0.0038552900000000 ] - [ 0.0000149700000000, 0.0007944600000000, 0.0030889200000000 ] - [ -0.0006955100000000, -0.0003842600000000, 0.0030889200000000 ] - [ 0.0006805300000000, -0.0004102000000000, 0.0030889200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040796300000000 ]- atom: 12 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ 0.0000856800000000, 0.0197518200000000, -0.0074861700000000 ] - [ 0.0507855300000000, 0.0013554400000000, 0.0191898600000000 ] - [ 0.0100742800000000, -0.0336056700000000, -0.0116801700000000 ] - [ 0.0001518500000000, 0.0006397600000000, 0.0015466500000000 ] - [ 0.0026535700000000, -0.0010403600000000, -0.0043410800000000 ] - [ -0.0004482700000000, -0.0023219100000000, 0.0024057200000000 ] - [ 0.0001488100000000, 0.0001035500000000, -0.0005325600000000 ] - [ 0.0006802300000000, -0.0003161000000000, 0.0009514600000000 ] - [ -0.0000512500000000, -0.0003314000000000, -0.0005307400000000 ] - [ 0.0006364500000000, 0.0001377000000000, -0.0000961900000000 ] - [ 0.0065521000000000, 0.0108747500000000, 0.0001339000000000 ] - [ -0.2062532800000000, -0.0005714100000000, 0.0013452500000000 ] - [ -0.0008779100000000, 0.0000017200000000, 0.0000854500000000 ] - [ -0.0012794300000000, -0.0114367700000000, -0.0090408800000000 ] - [ 0.0218471800000000, -0.0067606500000000, 0.0196289500000000 ] - [ 0.0063259200000000, 0.0110992100000000, -0.0102681700000000 ] - [ -0.0000527700000000, 0.0001188600000000, 0.0001768800000000 ] - [ -0.0000665300000000, -0.0001224200000000, 0.0000995200000000 ] - [ 0.0001523600000000, -0.0000327400000000, 0.0001410000000000 ] - [ 0.0000455700000000, -0.0000934200000000, -0.0000760800000000 ] - [ 0.0001320900000000, 0.0001042200000000, -0.0001078500000000 ] - [ -0.0001619100000000, -0.0000215700000000, -0.0001185900000000 ] - [ -0.0000744000000000, -0.0011588700000000, 0.0004520800000000 ] - [ 0.0003303900000000, -0.0001820400000000, -0.0009292200000000 ] - [ 0.0009241600000000, -0.0007850700000000, 0.0004361900000000 ] - [ 0.0000624900000000, 0.0001505900000000, -0.0001024500000000 ] - [ 0.0000052800000000, -0.0000030900000000, 0.0000717400000000 ] - [ -0.0000032500000000, -0.0000033600000000, -0.0000808400000000 ] - [ -0.0001192300000000, 0.0000020900000000, 0.0000981300000000 ] - [ 0.0000228600000000, -0.0000811100000000, 0.0000382900000000 ] - [ -0.0000797600000000, 0.0000194700000000, 0.0000385700000000 ] - [ 0.0000567200000000, 0.0000613700000000, 0.0000404000000000 ] - [ -0.0000586600000000, 0.0001287900000000, 0.0000968300000000 ] - [ -0.0000828100000000, -0.0001141100000000, 0.0000950100000000 ] - [ 0.0001418500000000, -0.0000163800000000, 0.0000963100000000 ] - [ 0.0000587100000000, -0.0001287300000000, -0.0001453400000000 ] - [ 0.0000826300000000, 0.0001143800000000, -0.0001429300000000 ] - [ -0.0001387500000000, 0.0000145000000000, -0.0001445000000000 ] - [ -0.0000542900000000, -0.0000600200000000, -0.0000467900000000 ] - [ 0.0000801200000000, -0.0000168100000000, -0.0000473900000000 ] - [ -0.0000241800000000, 0.0000784200000000, -0.0000480800000000 ] - [ -0.0000008800000000, 0.0000000000000000, -0.0000756900000000 ] - [ 0.0000050500000000, 0.0000021300000000, 0.0000907800000000 ] - [ -0.0000020200000000, 0.0000013100000000, -0.0000989000000000 ] - [ 0.0000017000000000, 0.0000009100000000, 0.0000770100000000 ] - [ 0.0000713900000000, -0.0001119500000000, 0.0000296700000000 ] - [ -0.0000554400000000, 0.0000069300000000, 0.0000077600000000 ] - [ 0.0000708900000000, 0.0000145800000000, -0.0000040400000000 ] - [ -0.0011185100000000, -0.0027708300000000, 0.0001176300000000 ] - [ -0.0000257400000000, -0.0000870900000000, -0.0001271900000000 ] - [ -0.0000011800000000, -0.0000008800000000, 0.0000160100000000 ] - [ 0.0070236200000000, -0.0008247400000000, 0.0000138900000000 ] - [ 0.0001150100000000, -0.0000038200000000, 0.0000434500000000 ] - [ 0.0000008100000000, 0.0000011600000000, -0.0000094300000000 ] - [ 0.0012700500000000, -0.0011042100000000, 0.0027713400000000 ] - [ -0.0011655100000000, 0.0000647000000000, -0.0054315700000000 ] - [ 0.0009350200000000, 0.0015562700000000, 0.0032084200000000 ] - [ 0.0226335300000000, 0.0152358300000000, 0.0062434700000000 ] - [ 0.0558900000000000, 0.0059448000000000, -0.0157981100000000 ] - [ 0.0290288400000000, -0.0150422200000000, 0.0076567900000000 ] - [ -0.0002571100000000, 0.0003458200000000, 0.0000090600000000 ] - [ 0.0001275700000000, -0.0000550500000000, -0.0000106000000000 ] - [ 0.0000855500000000, -0.0001143000000000, 0.0004370100000000 ] - [ -0.0000961900000000, -0.0000586300000000, 0.0001401900000000 ] - [ -0.0000226800000000, 0.0000249400000000, -0.0001831100000000 ] - [ -0.0000328400000000, -0.0000382100000000, -0.0001773400000000 ] - [ 0.0000596900000000, 0.0000208700000000, -0.0001655700000000 ] - [ -0.0067520000000000, 0.0114480800000000, -0.0000141300000000 ] - [ 0.0000277300000000, -0.0000388900000000, 0.0001876800000000 ] - [ 0.0000197400000000, 0.0000442600000000, 0.0001873300000000 ] - [ -0.0000488100000000, -0.0000074600000000, 0.0001890600000000 ] - [ -0.0000266800000000, 0.0000433400000000, -0.0001746300000000 ] - [ -0.0000177500000000, -0.0000477400000000, -0.0001763400000000 ] - [ 0.0000471400000000, -0.0000000300000000, -0.0001877300000000 ] - [ -0.0000001600000000, -0.0000024500000000, 0.0000056600000000 ]- atom: 12 displacement: [ -0.0100000000000000, -0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.0002167000000000, -0.0193367900000000, 0.0077253200000000 ] - [ -0.0513095000000000, -0.0017622800000000, -0.0194667200000000 ] - [ -0.0099678600000000, 0.0334415700000000, 0.0117617200000000 ] - [ -0.0000569300000000, -0.0008987800000000, -0.0017365000000000 ] - [ -0.0025175900000000, 0.0012683300000000, 0.0039792700000000 ] - [ 0.0001931800000000, 0.0023604300000000, -0.0026317100000000 ] - [ -0.0002538600000000, -0.0002373400000000, 0.0004678400000000 ] - [ -0.0005113900000000, 0.0003004400000000, -0.0010402400000000 ] - [ -0.0000185000000000, 0.0004902500000000, 0.0004576000000000 ] - [ -0.0006349700000000, -0.0001497200000000, -0.0000954100000000 ] - [ -0.0064378200000000, -0.0106768300000000, 0.0001321700000000 ] - [ 0.2022276200000000, -0.0005703300000000, 0.0013246200000000 ] - [ 0.0008757600000000, 0.0000018500000000, 0.0000863100000000 ] - [ 0.0014521200000000, 0.0112025300000000, 0.0091022900000000 ] - [ -0.0217221800000000, 0.0066587900000000, -0.0191187000000000 ] - [ -0.0061071300000000, -0.0109688700000000, 0.0103331300000000 ] - [ -0.0000641900000000, 0.0001367900000000, 0.0001019300000000 ] - [ -0.0000986800000000, -0.0001078000000000, 0.0001794800000000 ] - [ 0.0001277700000000, 0.0000022300000000, 0.0001383300000000 ] - [ 0.0000684800000000, -0.0001648900000000, -0.0001258400000000 ] - [ 0.0000369600000000, 0.0001253800000000, -0.0000940200000000 ] - [ -0.0001179800000000, 0.0000541600000000, -0.0000833900000000 ] - [ -0.0000420100000000, 0.0010387000000000, -0.0004797900000000 ] - [ -0.0001724900000000, 0.0001290300000000, 0.0008950000000000 ] - [ -0.0009449700000000, 0.0009328300000000, -0.0004591900000000 ] - [ -0.0000619100000000, -0.0001501500000000, -0.0001016900000000 ] - [ -0.0000035500000000, 0.0000027400000000, 0.0000720000000000 ] - [ 0.0000007700000000, 0.0000018800000000, -0.0000817200000000 ] - [ 0.0001186300000000, 0.0000019700000000, 0.0000996100000000 ] - [ 0.0000245200000000, -0.0000789600000000, 0.0000408200000000 ] - [ -0.0000822000000000, 0.0000201100000000, 0.0000419700000000 ] - [ 0.0000580000000000, 0.0000583800000000, 0.0000384900000000 ] - [ -0.0000575300000000, 0.0001295000000000, 0.0000953200000000 ] - [ -0.0000850600000000, -0.0001161600000000, 0.0000975700000000 ] - [ 0.0001395300000000, -0.0000148200000000, 0.0000958800000000 ] - [ 0.0000580800000000, -0.0001268700000000, -0.0001437200000000 ] - [ 0.0000823800000000, 0.0001150900000000, -0.0001461900000000 ] - [ -0.0001404300000000, 0.0000158800000000, -0.0001444800000000 ] - [ -0.0000546700000000, -0.0000603700000000, -0.0000475500000000 ] - [ 0.0000798000000000, -0.0000172100000000, -0.0000492200000000 ] - [ -0.0000248300000000, 0.0000788000000000, -0.0000489400000000 ] - [ -0.0000010500000000, 0.0000003400000000, -0.0000749500000000 ] - [ -0.0000046900000000, -0.0000024300000000, 0.0000899900000000 ] - [ 0.0000019400000000, -0.0000039000000000, -0.0000989400000000 ] - [ 0.0000008200000000, 0.0000008800000000, 0.0000770400000000 ] - [ -0.0000249500000000, -0.0000425000000000, -0.0000061400000000 ] - [ -0.0001023000000000, 0.0000309800000000, 0.0000162100000000 ] - [ 0.0000385000000000, 0.0001032600000000, 0.0000258600000000 ] - [ 0.0011077500000000, 0.0027258700000000, 0.0001187100000000 ] - [ 0.0000283100000000, 0.0000910000000000, -0.0001259100000000 ] - [ -0.0000012400000000, -0.0000014600000000, 0.0000154400000000 ] - [ -0.0069787000000000, 0.0008470000000000, 0.0000112700000000 ] - [ -0.0001187300000000, 0.0000008600000000, 0.0000408300000000 ] - [ 0.0000009500000000, 0.0000010000000000, -0.0000090700000000 ] - [ -0.0011912500000000, 0.0009925400000000, -0.0024528300000000 ] - [ 0.0011378200000000, 0.0000241400000000, 0.0058567200000000 ] - [ -0.0009906800000000, -0.0015404500000000, -0.0028485700000000 ] - [ -0.0228318000000000, -0.0161263200000000, -0.0069850100000000 ] - [ -0.0509404100000000, -0.0054500400000000, 0.0136955900000000 ] - [ -0.0297771800000000, 0.0166677600000000, -0.0085835000000000 ] - [ 0.0002571200000000, -0.0003521000000000, 0.0000086600000000 ] - [ -0.0000727300000000, -0.0000323400000000, 0.0003898000000000 ] - [ -0.0000390900000000, 0.0002028000000000, -0.0000578000000000 ] - [ -0.0000063300000000, 0.0000504100000000, 0.0002394000000000 ] - [ -0.0000326100000000, 0.0000531600000000, -0.0001712500000000 ] - [ -0.0000037100000000, -0.0000493100000000, -0.0001759000000000 ] - [ 0.0000352200000000, -0.0000063300000000, -0.0001852500000000 ] - [ 0.0066741400000000, -0.0113222300000000, -0.0000147500000000 ] - [ 0.0000262600000000, -0.0000392600000000, 0.0001888400000000 ] - [ 0.0000190200000000, 0.0000426800000000, 0.0001886900000000 ] - [ -0.0000468000000000, -0.0000058600000000, 0.0001895200000000 ] - [ -0.0000263500000000, 0.0000387000000000, -0.0001855200000000 ] - [ -0.0000251300000000, -0.0000384400000000, -0.0001825500000000 ] - [ 0.0000509100000000, 0.0000099800000000, -0.0001716900000000 ] - [ -0.0000017100000000, 0.0000000800000000, 0.0000053800000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0076617500000000, -0.0163417200000000, -0.0004881900000000 ] - [ 0.0179832200000000, 0.0015355900000000, -0.0004881900000000 ] - [ -0.0103214600000000, 0.0148061300000000, -0.0004881900000000 ] - [ -0.0000597100000000, 0.0003456400000000, -0.0002896400000000 ] - [ -0.0002694800000000, -0.0002245300000000, -0.0002896400000000 ] - [ 0.0003291900000000, -0.0001211100000000, -0.0002896400000000 ] - [ -0.0008993500000000, -0.0001777900000000, 0.0024204800000000 ] - [ 0.0006036500000000, -0.0006899700000000, 0.0024204800000000 ] - [ 0.0002957000000000, 0.0008677600000000, 0.0024204800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012538800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086561900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0901368100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024817300000000 ] - [ -0.0081087800000000, 0.0142803300000000, -0.0057354200000000 ] - [ 0.0164215100000000, -0.0001177600000000, -0.0057354200000000 ] - [ -0.0083127400000000, -0.0141625700000000, -0.0057354200000000 ] - [ -0.0000088100000000, 0.0000459500000000, 0.0017966600000000 ] - [ -0.0000353900000000, -0.0000306000000000, 0.0017966600000000 ] - [ 0.0000442000000000, -0.0000153400000000, 0.0017966600000000 ] - [ 0.0001977100000000, -0.0001505700000000, 0.0015665300000000 ] - [ 0.0000315500000000, 0.0002465100000000, 0.0015665300000000 ] - [ -0.0002292500000000, -0.0000959300000000, 0.0015665300000000 ] - [ 0.0004654300000000, -0.0012972700000000, 0.0017086300000000 ] - [ 0.0008907600000000, 0.0010517100000000, 0.0017086300000000 ] - [ -0.0013561800000000, 0.0002455600000000, 0.0017086300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034043900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012964400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011658600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006977900000000 ] - [ 0.0004164000000000, 0.0006444800000000, 0.0026503700000000 ] - [ 0.0003499300000000, -0.0006828500000000, 0.0026503700000000 ] - [ -0.0007663300000000, 0.0000383800000000, 0.0026503700000000 ] - [ -0.0000142300000000, 0.0000886900000000, 0.0017806300000000 ] - [ -0.0000696900000000, -0.0000566700000000, 0.0017806300000000 ] - [ 0.0000839300000000, -0.0000320200000000, 0.0017806300000000 ] - [ 0.0001013600000000, -0.0001680200000000, 0.0015422500000000 ] - [ 0.0000948300000000, 0.0001717900000000, 0.0015422500000000 ] - [ -0.0001961900000000, -0.0000037800000000, 0.0015422500000000 ] - [ -0.0008678600000000, -0.0000830000000000, 0.0025726100000000 ] - [ 0.0005058100000000, -0.0007100800000000, 0.0025726100000000 ] - [ 0.0003620500000000, 0.0007930900000000, 0.0025726100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011556300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013385700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011452700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013358200000000 ] - [ 0.0003887600000000, 0.0006316400000000, 0.0026079500000000 ] - [ 0.0003526400000000, -0.0006524900000000, 0.0026079500000000 ] - [ -0.0007414000000000, 0.0000208500000000, 0.0026079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030171300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022198900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020916500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041129100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023366900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021142500000000 ] - [ 0.0009449700000000, 0.0010385300000000, -0.0047912600000000 ] - [ -0.0013718800000000, 0.0002991000000000, -0.0047912600000000 ] - [ 0.0004269100000000, -0.0013376300000000, -0.0047912600000000 ] - [ 0.0109559000000000, 0.0248289500000000, 0.0378909200000000 ] - [ -0.0269804500000000, -0.0029263900000000, 0.0378909200000000 ] - [ 0.0160245500000000, -0.0219025600000000, 0.0378909200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040955800000000 ] - [ -0.0000674900000000, 0.0008459300000000, -0.0032075000000000 ] - [ -0.0006988500000000, -0.0004814100000000, -0.0032075000000000 ] - [ 0.0007663400000000, -0.0003645100000000, -0.0032075000000000 ] - [ 0.0001576000000000, 0.0000104700000000, -0.0039164200000000 ] - [ -0.0000878700000000, 0.0001312500000000, -0.0039164200000000 ] - [ -0.0000697300000000, -0.0001417200000000, -0.0039164200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014355500000000 ] - [ 0.0002307000000000, -0.0000487500000000, -0.0035349100000000 ] - [ -0.0000731300000000, 0.0002241700000000, -0.0035349100000000 ] - [ -0.0001575700000000, -0.0001754200000000, -0.0035349100000000 ] - [ 0.0001736100000000, 0.0000378500000000, -0.0039085600000000 ] - [ -0.0001195800000000, 0.0001314200000000, -0.0039085600000000 ] - [ -0.0000540300000000, -0.0001692700000000, -0.0039085600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041853000000000 ]- atom: 12 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0076210600000000, 0.0167154800000000, 0.0008156200000000 ] - [ -0.0182865600000000, -0.0017577100000000, 0.0008156200000000 ] - [ 0.0106655000000000, -0.0149577700000000, 0.0008156200000000 ] - [ 0.0001432900000000, -0.0006258400000000, 0.0000625800000000 ] - [ 0.0004703500000000, 0.0004370100000000, 0.0000625800000000 ] - [ -0.0006136400000000, 0.0001888300000000, 0.0000625800000000 ] - [ 0.0007961700000000, 0.0000400000000000, -0.0024636900000000 ] - [ -0.0004327300000000, 0.0006695100000000, -0.0024636900000000 ] - [ -0.0003634500000000, -0.0007095100000000, -0.0024636900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014209800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087912500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0880021200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023295800000000 ] - [ 0.0081337400000000, -0.0143557300000000, 0.0056969200000000 ] - [ -0.0164993000000000, 0.0001338400000000, 0.0056969200000000 ] - [ 0.0083655500000000, 0.0142218900000000, 0.0056969200000000 ] - [ -0.0001068100000000, 0.0002097500000000, -0.0015049100000000 ] - [ -0.0001282400000000, -0.0001973800000000, -0.0015049100000000 ] - [ 0.0002350500000000, -0.0000123700000000, -0.0015049100000000 ] - [ -0.0000808400000000, -0.0001092800000000, -0.0017541300000000 ] - [ 0.0001350600000000, -0.0000153700000000, -0.0017541300000000 ] - [ -0.0000542200000000, 0.0001246500000000, -0.0017541300000000 ] - [ -0.0005385800000000, 0.0011516900000000, -0.0017511600000000 ] - [ -0.0007281000000000, -0.0010422700000000, -0.0017511600000000 ] - [ 0.0012666900000000, -0.0001094200000000, -0.0017511600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035254000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011499100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013235000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005014300000000 ] - [ -0.0003619400000000, -0.0007926600000000, -0.0025551000000000 ] - [ -0.0005055000000000, 0.0007097800000000, -0.0025551000000000 ] - [ 0.0008674400000000, 0.0000828800000000, -0.0025551000000000 ] - [ -0.0001012100000000, 0.0001703400000000, -0.0015750700000000 ] - [ -0.0000969200000000, -0.0001728200000000, -0.0015750700000000 ] - [ 0.0001981200000000, 0.0000024800000000, -0.0015750700000000 ] - [ 0.0000142800000000, -0.0000891900000000, -0.0018169200000000 ] - [ 0.0000701000000000, 0.0000569700000000, -0.0018169200000000 ] - [ -0.0000843900000000, 0.0000322300000000, -0.0018169200000000 ] - [ 0.0007567000000000, -0.0000364300000000, -0.0026467300000000 ] - [ -0.0003468000000000, 0.0006735400000000, -0.0026467300000000 ] - [ -0.0004099000000000, -0.0006371100000000, -0.0026467300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012907500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011537100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013420500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011651300000000 ] - [ -0.0003350200000000, -0.0007762600000000, -0.0025679300000000 ] - [ -0.0005047500000000, 0.0006782700000000, -0.0025679300000000 ] - [ 0.0008397800000000, 0.0000979900000000, -0.0025679300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027220900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019511200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021039000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031759100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024091100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020782900000000 ] - [ -0.0008968900000000, -0.0011475400000000, 0.0051340100000000 ] - [ 0.0014422400000000, -0.0002029600000000, 0.0051340100000000 ] - [ -0.0005453500000000, 0.0013505000000000, 0.0051340100000000 ] - [ -0.0111612200000000, -0.0250345900000000, -0.0379567200000000 ] - [ 0.0272612000000000, 0.0028514000000000, -0.0379567200000000 ] - [ -0.0160999800000000, 0.0221831900000000, -0.0379567200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040835000000000 ] - [ 0.0001118300000000, -0.0009062900000000, 0.0035711700000000 ] - [ 0.0007289600000000, 0.0005499900000000, 0.0035711700000000 ] - [ -0.0008407800000000, 0.0003563000000000, 0.0035711700000000 ] - [ -0.0002144000000000, 0.0000625900000000, 0.0035291800000000 ] - [ 0.0000530000000000, -0.0002169700000000, 0.0035291800000000 ] - [ 0.0001614100000000, 0.0001543900000000, 0.0035291800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013365500000000 ] - [ -0.0001755600000000, -0.0000212600000000, 0.0038885000000000 ] - [ 0.0001061900000000, -0.0001414100000000, 0.0038885000000000 ] - [ 0.0000693700000000, 0.0001626700000000, 0.0038885000000000 ] - [ -0.0002245700000000, 0.0000444900000000, 0.0035143100000000 ] - [ 0.0000737600000000, -0.0002167200000000, 0.0035143100000000 ] - [ 0.0001508100000000, 0.0001722400000000, 0.0035143100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041579100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.0012297700000000, 0.0002350500000000, 0.0002333000000000 ] - [ 0.0004930500000000, 0.0011292300000000, -0.0006134500000000 ] - [ 0.0008169700000000, -0.0008769000000000, 0.0007295600000000 ] - [ 0.0000213400000000, -0.0002733400000000, -0.0010389500000000 ] - [ 0.0001487900000000, 0.0000867500000000, -0.0006434600000000 ] - [ -0.0000097200000000, -0.0001361300000000, 0.0013352500000000 ] - [ -0.0000670500000000, -0.0000740100000000, -0.0000749100000000 ] - [ 0.0001045500000000, 0.0000422900000000, -0.0000600800000000 ] - [ 0.0000188300000000, 0.0000759000000000, 0.0000316400000000 ] - [ -0.0000662000000000, -0.0000751000000000, -0.0000912500000000 ] - [ 0.0073921900000000, -0.0008151600000000, 0.0001015900000000 ] - [ -0.0011233400000000, 0.0027579100000000, -0.0000663600000000 ] - [ -0.0000268700000000, 0.0000905800000000, 0.0000804900000000 ] - [ -0.0018518000000000, -0.0029590800000000, 0.0043370000000000 ] - [ 0.0045591100000000, -0.0041546300000000, -0.0014970600000000 ] - [ 0.0022206000000000, 0.0026145500000000, -0.0028993400000000 ] - [ -0.0000472600000000, 0.0000083200000000, -0.0006612600000000 ] - [ -0.0003597000000000, -0.0001712700000000, 0.0014716600000000 ] - [ 0.0000617200000000, 0.0001467900000000, -0.0003904800000000 ] - [ 0.0008486400000000, -0.0010818300000000, -0.0007583300000000 ] - [ -0.0005876900000000, 0.0001304100000000, -0.0000889600000000 ] - [ 0.0007509900000000, 0.0008219300000000, 0.0005530600000000 ] - [ 0.0009787900000000, -0.0043002500000000, -0.0037875500000000 ] - [ -0.0063031900000000, 0.0030261000000000, 0.0059734700000000 ] - [ 0.0037742800000000, 0.0055165300000000, -0.0021498300000000 ] - [ -0.0010493900000000, -0.0029099400000000, -0.0001058800000000 ] - [ -0.0000771700000000, 0.0000612600000000, 0.0000741100000000 ] - [ 0.0001155300000000, 0.0000014300000000, -0.0000765900000000 ] - [ 0.0069871100000000, 0.0008426900000000, 0.0000861200000000 ] - [ 0.0000486300000000, -0.0000338900000000, 0.0000809800000000 ] - [ -0.0001295000000000, 0.0000181000000000, 0.0000406300000000 ] - [ 0.0000839500000000, 0.0000175800000000, 0.0000154800000000 ] - [ -0.0000577800000000, 0.0001286100000000, 0.0000982400000000 ] - [ -0.0000838200000000, -0.0001152100000000, 0.0000980600000000 ] - [ 0.0001398500000000, -0.0000156200000000, 0.0000985000000000 ] - [ 0.0000579100000000, -0.0001276300000000, -0.0001413600000000 ] - [ 0.0000826000000000, 0.0001147800000000, -0.0001414100000000 ] - [ -0.0001392100000000, 0.0000154800000000, -0.0001413300000000 ] - [ -0.0000566200000000, -0.0000597200000000, -0.0000443900000000 ] - [ 0.0000809700000000, -0.0000187800000000, -0.0000455500000000 ] - [ -0.0000231800000000, 0.0000793700000000, -0.0000459700000000 ] - [ -0.0000009800000000, 0.0000003900000000, -0.0000736800000000 ] - [ -0.0000003000000000, 0.0000003900000000, 0.0000929000000000 ] - [ -0.0000000700000000, -0.0000017600000000, -0.0000980800000000 ] - [ 0.0000011400000000, 0.0000007600000000, 0.0000784400000000 ] - [ 0.0000275500000000, -0.0000760800000000, 0.0000161600000000 ] - [ -0.0000736600000000, 0.0000205200000000, 0.0000155400000000 ] - [ 0.0000558800000000, 0.0000615400000000, 0.0000175400000000 ] - [ -0.0509661600000000, -0.0001088500000000, 0.0002048300000000 ] - [ 0.0000142900000000, 0.0000014600000000, -0.0001291100000000 ] - [ 0.0000010900000000, -0.0000062200000000, 0.0000113700000000 ] - [ 0.0142753500000000, -0.0001166700000000, -0.0000374100000000 ] - [ 0.0000008800000000, 0.0000035500000000, 0.0000390700000000 ] - [ -0.0000013500000000, 0.0000011700000000, -0.0000125800000000 ] - [ 0.0004906800000000, 0.0000090000000000, 0.0001796000000000 ] - [ -0.0001135500000000, -0.0004508500000000, 0.0003072500000000 ] - [ -0.0003587900000000, 0.0002935700000000, 0.0000693100000000 ] - [ -0.0033464400000000, -0.0002946400000000, 0.0075683600000000 ] - [ 0.0006188300000000, 0.0011964900000000, 0.0074260600000000 ] - [ 0.0000014900000000, -0.0029544500000000, -0.0155978800000000 ] - [ -0.0000447500000000, -0.0000186000000000, 0.0000014700000000 ] - [ -0.0032706600000000, 0.0004277400000000, 0.0074480800000000 ] - [ 0.0002455700000000, 0.0030864400000000, -0.0145502600000000 ] - [ 0.0005912000000000, -0.0012411600000000, 0.0077212700000000 ] - [ -0.0002516300000000, 0.0004194000000000, -0.0000869800000000 ] - [ 0.0003646600000000, -0.0001066400000000, -0.0000132700000000 ] - [ -0.0002604300000000, -0.0003603800000000, -0.0004586100000000 ] - [ 0.0255051100000000, 0.0004442800000000, -0.0000058000000000 ] - [ 0.0000282500000000, -0.0000383300000000, 0.0001839200000000 ] - [ 0.0000157800000000, 0.0000419700000000, 0.0001829900000000 ] - [ -0.0000459000000000, -0.0000058800000000, 0.0001849100000000 ] - [ -0.0000247000000000, 0.0000429700000000, -0.0001873200000000 ] - [ -0.0000242400000000, -0.0000434000000000, -0.0001864800000000 ] - [ 0.0000505700000000, 0.0000033100000000, -0.0001859000000000 ] - [ -0.0000018800000000, 0.0000058300000000, -0.0000011200000000 ]- atom: 49 displacement: [ -0.0100000000000000, -0.0000000000318270, 0.0000000000000000 ] forces: - [ 0.0011255000000000, 0.0000263400000000, 0.0000047300000000 ] - [ -0.0006630500000000, -0.0013412800000000, 0.0008410100000000 ] - [ -0.0005406200000000, 0.0008239800000000, -0.0004948600000000 ] - [ 0.0000751300000000, 0.0000156400000000, 0.0008059000000000 ] - [ 0.0000283100000000, 0.0001280700000000, 0.0004026700000000 ] - [ -0.0002590700000000, 0.0001813800000000, -0.0015563100000000 ] - [ -0.0000350600000000, -0.0000636500000000, 0.0000101200000000 ] - [ 0.0000681900000000, -0.0000637300000000, -0.0000096900000000 ] - [ -0.0000866400000000, 0.0000834100000000, -0.0001001700000000 ] - [ 0.0000671200000000, 0.0000733700000000, -0.0000887900000000 ] - [ -0.0073636900000000, 0.0008265100000000, 0.0001002600000000 ] - [ 0.0011033200000000, -0.0027385500000000, -0.0000686900000000 ] - [ 0.0000271600000000, -0.0000874200000000, 0.0000822100000000 ] - [ 0.0025632500000000, 0.0028684900000000, -0.0044757000000000 ] - [ -0.0048164800000000, 0.0040355100000000, 0.0015043000000000 ] - [ -0.0023059600000000, -0.0023258900000000, 0.0029134200000000 ] - [ -0.0000700000000000, 0.0002471800000000, 0.0009429600000000 ] - [ 0.0001951300000000, -0.0000587900000000, -0.0012026700000000 ] - [ 0.0002194000000000, -0.0001782600000000, 0.0006782800000000 ] - [ -0.0007432900000000, 0.0008219400000000, 0.0005678100000000 ] - [ 0.0007676000000000, 0.0001017600000000, -0.0001115500000000 ] - [ -0.0010422100000000, -0.0007918400000000, -0.0007520500000000 ] - [ -0.0009258700000000, 0.0042862200000000, 0.0037738500000000 ] - [ 0.0059566400000000, -0.0030237700000000, -0.0058930800000000 ] - [ -0.0037249700000000, -0.0054911500000000, 0.0021643100000000 ] - [ 0.0010687300000000, 0.0029310900000000, -0.0001030800000000 ] - [ 0.0000790500000000, -0.0000625400000000, 0.0000720200000000 ] - [ -0.0001184200000000, -0.0000029600000000, -0.0000800700000000 ] - [ -0.0070133500000000, -0.0008296500000000, 0.0000868800000000 ] - [ -0.0000004800000000, -0.0001238000000000, 0.0000104000000000 ] - [ -0.0000303000000000, 0.0000190900000000, 0.0000493700000000 ] - [ 0.0000258500000000, 0.0001022300000000, 0.0000729700000000 ] - [ -0.0000577800000000, 0.0001291200000000, 0.0000983600000000 ] - [ -0.0000839400000000, -0.0001154300000000, 0.0000984400000000 ] - [ 0.0001402800000000, -0.0000158900000000, 0.0000981100000000 ] - [ 0.0000584300000000, -0.0001280100000000, -0.0001412900000000 ] - [ 0.0000823600000000, 0.0001148800000000, -0.0001415400000000 ] - [ -0.0001397100000000, 0.0000151400000000, -0.0001410400000000 ] - [ -0.0000559300000000, -0.0000599800000000, -0.0000445200000000 ] - [ 0.0000793200000000, -0.0000179500000000, -0.0000432700000000 ] - [ -0.0000254000000000, 0.0000789800000000, -0.0000437800000000 ] - [ -0.0000007400000000, 0.0000000600000000, -0.0000714300000000 ] - [ 0.0000005300000000, -0.0000000300000000, 0.0000901100000000 ] - [ 0.0000000300000000, -0.0000016800000000, -0.0001000800000000 ] - [ 0.0000014400000000, 0.0000011200000000, 0.0000815000000000 ] - [ 0.0000217000000000, -0.0000751900000000, 0.0000157300000000 ] - [ -0.0000818800000000, 0.0000132200000000, 0.0000160000000000 ] - [ 0.0000505800000000, 0.0000552700000000, 0.0000132500000000 ] - [ 0.0508390400000000, -0.0001098700000000, 0.0001966600000000 ] - [ -0.0000112500000000, 0.0000013200000000, -0.0001301100000000 ] - [ -0.0000036400000000, 0.0000036700000000, 0.0000116700000000 ] - [ -0.0142719400000000, -0.0001163300000000, -0.0000381100000000 ] - [ -0.0000034600000000, -0.0000063600000000, 0.0000386100000000 ] - [ 0.0000036100000000, 0.0000009900000000, -0.0000125500000000 ] - [ -0.0004341700000000, -0.0000939800000000, 0.0001862200000000 ] - [ 0.0001537300000000, 0.0005346100000000, 0.0000664400000000 ] - [ 0.0002607200000000, -0.0002987000000000, 0.0003040600000000 ] - [ 0.0033277300000000, 0.0003303900000000, -0.0079225300000000 ] - [ -0.0006021300000000, -0.0012825000000000, -0.0077669500000000 ] - [ 0.0000401900000000, 0.0029558500000000, 0.0150878100000000 ] - [ 0.0000401600000000, 0.0000197400000000, 0.0000011000000000 ] - [ 0.0032877800000000, -0.0005570600000000, -0.0070845900000000 ] - [ -0.0001503500000000, -0.0030108000000000, 0.0150715200000000 ] - [ -0.0007482800000000, 0.0012364000000000, -0.0073673100000000 ] - [ 0.0002002200000000, -0.0003444800000000, -0.0002858400000000 ] - [ -0.0004034500000000, 0.0000206600000000, -0.0003570300000000 ] - [ 0.0003538700000000, 0.0003757600000000, 0.0000850800000000 ] - [ -0.0255030700000000, -0.0000359100000000, -0.0000054300000000 ] - [ 0.0000256500000000, -0.0000390700000000, 0.0001865500000000 ] - [ 0.0000193300000000, 0.0000437100000000, 0.0001840700000000 ] - [ -0.0000457800000000, -0.0000066700000000, 0.0001838700000000 ] - [ -0.0000262400000000, 0.0000415300000000, -0.0001873500000000 ] - [ -0.0000210600000000, -0.0000425900000000, -0.0001871300000000 ] - [ 0.0000481600000000, 0.0000037100000000, -0.0001886900000000 ] - [ 0.0000044300000000, -0.0000066400000000, -0.0000013200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012197000000000, 0.0002785200000000, -0.0027565400000000 ] - [ 0.0003686400000000, -0.0011955500000000, -0.0027565400000000 ] - [ 0.0008510600000000, 0.0009170300000000, -0.0027565400000000 ] - [ 0.0000056900000000, 0.0003850800000000, -0.0024792000000000 ] - [ -0.0003363300000000, -0.0001876100000000, -0.0024792000000000 ] - [ 0.0003306400000000, -0.0001974700000000, -0.0024792000000000 ] - [ 0.0013239900000000, -0.0000308500000000, -0.0044114600000000 ] - [ -0.0006352800000000, 0.0011620300000000, -0.0044114600000000 ] - [ -0.0006887100000000, -0.0011311900000000, -0.0044114600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021913100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012326800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027648100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019969900000000 ] - [ 0.0055771700000000, 0.0054547100000000, 0.0179124900000000 ] - [ 0.0019353400000000, -0.0075573300000000, 0.0179124900000000 ] - [ -0.0075125100000000, 0.0021026200000000, 0.0179124900000000 ] - [ 0.0000616600000000, 0.0001404500000000, -0.0020092200000000 ] - [ -0.0001524600000000, -0.0000168300000000, -0.0020092200000000 ] - [ 0.0000908100000000, -0.0001236200000000, -0.0020092200000000 ] - [ 0.0005724300000000, 0.0015292100000000, -0.0029868500000000 ] - [ -0.0016105500000000, -0.0002688600000000, -0.0029868500000000 ] - [ 0.0010381200000000, -0.0012603500000000, -0.0029868500000000 ] - [ -0.0087080100000000, -0.0032739800000000, 0.0175797500000000 ] - [ 0.0071893600000000, -0.0059043600000000, 0.0175797500000000 ] - [ 0.0015186500000000, 0.0091783500000000, 0.0175797500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026219100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020314900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024581400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042464200000000 ] - [ -0.0006166800000000, -0.0013173500000000, -0.0043229500000000 ] - [ -0.0008325200000000, 0.0011927300000000, -0.0043229500000000 ] - [ 0.0014492000000000, 0.0001246200000000, -0.0043229500000000 ] - [ -0.0001296400000000, 0.0001956600000000, -0.0027215500000000 ] - [ -0.0001046300000000, -0.0002101100000000, -0.0027215500000000 ] - [ 0.0002342700000000, 0.0000144400000000, -0.0027215500000000 ] - [ -0.0000138200000000, -0.0000613100000000, -0.0029595100000000 ] - [ 0.0000600100000000, 0.0000186800000000, -0.0029595100000000 ] - [ -0.0000461900000000, 0.0000426300000000, -0.0029595100000000 ] - [ 0.0013139000000000, -0.0000197900000000, -0.0044159100000000 ] - [ -0.0006398100000000, 0.0011477700000000, -0.0044159100000000 ] - [ -0.0006740900000000, -0.0011279800000000, -0.0044159100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021225500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019637200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022034300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020110100000000 ] - [ -0.0006239400000000, -0.0012747500000000, -0.0043653800000000 ] - [ -0.0007920000000000, 0.0011777200000000, -0.0043653800000000 ] - [ 0.0014159400000000, 0.0000970300000000, -0.0043653800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0715470600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035272900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0193993900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035545200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035488400000000 ] - [ -0.0002080900000000, 0.0000785100000000, 0.0066367400000000 ] - [ 0.0000360500000000, -0.0002194600000000, 0.0066367400000000 ] - [ 0.0001720300000000, 0.0001409500000000, 0.0066367400000000 ] - [ 0.0065432400000000, -0.0120127100000000, 0.0055682700000000 ] - [ 0.0071316900000000, 0.0116729700000000, 0.0055682700000000 ] - [ -0.0136749300000000, 0.0003397400000000, 0.0055682700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070040600000000 ] - [ 0.0062275300000000, 0.0115625600000000, 0.0054533900000000 ] - [ -0.0131272400000000, -0.0003880900000000, 0.0054533900000000 ] - [ 0.0068997100000000, -0.0111744800000000, 0.0054533900000000 ] - [ -0.0005762400000000, -0.0002022500000000, 0.0064953600000000 ] - [ 0.0004632800000000, -0.0003979200000000, 0.0064953600000000 ] - [ 0.0001129700000000, 0.0006001700000000, 0.0064953600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0445535000000000 ] - [ -0.0003148500000000, -0.0000134100000000, 0.0064250300000000 ] - [ 0.0001690400000000, -0.0002659600000000, 0.0064250300000000 ] - [ 0.0001458100000000, 0.0002793700000000, 0.0064250300000000 ] - [ -0.0003659000000000, 0.0000657500000000, 0.0060463200000000 ] - [ 0.0001260100000000, -0.0003497500000000, 0.0060463200000000 ] - [ 0.0002398900000000, 0.0002840000000000, 0.0060463200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069792700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011326700000000, -0.0000215100000000, 0.0029945500000000 ] - [ -0.0005477100000000, 0.0009916800000000, 0.0029945500000000 ] - [ -0.0005849600000000, -0.0009701700000000, 0.0029945500000000 ] - [ 0.0000903700000000, -0.0006463400000000, 0.0022412600000000 ] - [ 0.0005145600000000, 0.0004014300000000, 0.0022412600000000 ] - [ -0.0006049300000000, 0.0002449100000000, 0.0022412600000000 ] - [ -0.0014197500000000, -0.0001070200000000, 0.0043500100000000 ] - [ 0.0008025600000000, -0.0011760300000000, 0.0043500100000000 ] - [ 0.0006171900000000, 0.0012830500000000, 0.0043500100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020159200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006809100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029662300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021688600000000 ] - [ -0.0054153600000000, -0.0056067700000000, -0.0180096000000000 ] - [ -0.0021479300000000, 0.0074932300000000, -0.0180096000000000 ] - [ 0.0075632900000000, -0.0018864600000000, -0.0180096000000000 ] - [ -0.0001752600000000, 0.0001158800000000, 0.0022934300000000 ] - [ -0.0000127200000000, -0.0002097200000000, 0.0022934300000000 ] - [ 0.0001879800000000, 0.0000938400000000, 0.0022934300000000 ] - [ -0.0004568700000000, -0.0017791900000000, 0.0027810300000000 ] - [ 0.0017692500000000, 0.0004939400000000, 0.0027810300000000 ] - [ -0.0013123900000000, 0.0012852500000000, 0.0027810300000000 ] - [ 0.0086282300000000, 0.0031998000000000, -0.0174408200000000 ] - [ -0.0070852300000000, 0.0058723600000000, -0.0174408200000000 ] - [ -0.0015430000000000, -0.0090721700000000, -0.0174408200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027649600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021690600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022924100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030692600000000 ] - [ 0.0006705600000000, 0.0011665200000000, 0.0044018300000000 ] - [ 0.0006749500000000, -0.0011639800000000, 0.0044018300000000 ] - [ -0.0013455200000000, -0.0000025400000000, 0.0044018300000000 ] - [ 0.0000142100000000, 0.0000622000000000, 0.0029159700000000 ] - [ -0.0000609700000000, -0.0000187900000000, 0.0029159700000000 ] - [ 0.0000467600000000, -0.0000434000000000, 0.0029159700000000 ] - [ 0.0001303000000000, -0.0001940200000000, 0.0026784500000000 ] - [ 0.0001028800000000, 0.0002098500000000, 0.0026784500000000 ] - [ -0.0002331700000000, -0.0000158300000000, 0.0026784500000000 ] - [ -0.0014181200000000, -0.0001012700000000, 0.0043335300000000 ] - [ 0.0007967600000000, -0.0011774900000000, 0.0043335300000000 ] - [ 0.0006213600000000, 0.0012787600000000, 0.0043335300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019833400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021380600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019986500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021782000000000 ] - [ 0.0006784000000000, 0.0011283200000000, 0.0043865800000000 ] - [ 0.0006379600000000, -0.0011516700000000, 0.0043865800000000 ] - [ -0.0013163500000000, 0.0000233500000000, 0.0043865800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0715468900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036547500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035012400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0193197300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034737800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035724600000000 ] - [ 0.0002598200000000, -0.0001640900000000, -0.0062621700000000 ] - [ 0.0000122000000000, 0.0003070600000000, -0.0062621700000000 ] - [ -0.0002720200000000, -0.0001429700000000, -0.0062621700000000 ] - [ -0.0066800200000000, 0.0122284600000000, -0.0059924700000000 ] - [ -0.0072501500000000, -0.0118993000000000, -0.0059924700000000 ] - [ 0.0139301700000000, -0.0003291600000000, -0.0059924700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069981000000000 ] - [ -0.0060948900000000, -0.0115057500000000, -0.0050196400000000 ] - [ 0.0130117200000000, 0.0004745400000000, -0.0050196400000000 ] - [ -0.0069168300000000, 0.0110312100000000, -0.0050196400000000 ] - [ 0.0005198400000000, 0.0002782800000000, -0.0068641800000000 ] - [ -0.0005009200000000, 0.0003110600000000, -0.0068641800000000 ] - [ -0.0000189300000000, -0.0005893400000000, -0.0068641800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0445385300000000 ] - [ 0.0003690300000000, -0.0000613700000000, -0.0060460100000000 ] - [ -0.0001313600000000, 0.0003502700000000, -0.0060460100000000 ] - [ -0.0002376600000000, -0.0002889000000000, -0.0060460100000000 ] - [ 0.0003149500000000, 0.0000150900000000, -0.0064249400000000 ] - [ -0.0001705500000000, 0.0002652100000000, -0.0064249400000000 ] - [ -0.0001444000000000, -0.0002803000000000, -0.0064249400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069802600000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ 0.0165645600000000, 0.0009518600000000, 0.0094911200000000 ] - [ -0.0027588700000000, -0.0049319500000000, 0.0007309800000000 ] - [ -0.0031395900000000, 0.0081151600000000, 0.0008598600000000 ] - [ 0.0122367700000000, -0.0092514500000000, -0.0018061400000000 ] - [ 0.0321399300000000, -0.0093812600000000, 0.0063420300000000 ] - [ 0.0030390400000000, -0.0027401100000000, 0.0062238700000000 ] - [ 0.0229973600000000, 0.0010422400000000, -0.0231155000000000 ] - [ -0.0060845400000000, 0.0040441600000000, -0.0058091100000000 ] - [ -0.0066774300000000, -0.0031772400000000, -0.0048801200000000 ] - [ 0.0183697100000000, -0.0148926500000000, 0.0101852300000000 ] - [ -0.0015212000000000, 0.0000200800000000, -0.0003841100000000 ] - [ 0.0012219100000000, -0.0014041800000000, 0.0008431700000000 ] - [ 0.0225003800000000, 0.0115451900000000, 0.0110092300000000 ] - [ 0.0005925300000000, 0.0021063700000000, 0.0047620700000000 ] - [ -0.0008023900000000, 0.0014150200000000, -0.0025979300000000 ] - [ 0.0015134400000000, 0.0004229500000000, -0.0018209800000000 ] - [ -0.0000508300000000, 0.0001239700000000, 0.0004066400000000 ] - [ -0.0000771700000000, -0.0001024800000000, 0.0004077300000000 ] - [ 0.0001308200000000, -0.0000164000000000, 0.0004118100000000 ] - [ 0.0000690000000000, -0.0001306700000000, 0.0001641200000000 ] - [ 0.0000832600000000, 0.0001215400000000, 0.0001691000000000 ] - [ -0.0001510000000000, 0.0000155600000000, 0.0001629000000000 ] - [ -0.0001076100000000, 0.0001886800000000, 0.0004260900000000 ] - [ 0.0003052000000000, 0.0000779500000000, 0.0003753700000000 ] - [ 0.0000190500000000, 0.0002809900000000, 0.0003456500000000 ] - [ -0.0000188800000000, 0.0000031900000000, 0.0001194500000000 ] - [ 0.0000006500000000, 0.0000002500000000, 0.0002684700000000 ] - [ -0.0000006900000000, -0.0000004900000000, 0.0001205300000000 ] - [ 0.0000052000000000, -0.0000152500000000, 0.0002757200000000 ] - [ 0.0000851400000000, 0.0000332800000000, 0.0004596400000000 ] - [ -0.0000131500000000, -0.0000899500000000, 0.0004607300000000 ] - [ -0.0000718800000000, 0.0000564400000000, 0.0004590200000000 ] - [ -0.0000951900000000, 0.0000954500000000, 0.0003708900000000 ] - [ -0.0001308500000000, -0.0000586800000000, 0.0003599300000000 ] - [ 0.0002068700000000, -0.0000299100000000, 0.0004208700000000 ] - [ 0.0000481400000000, -0.0001397000000000, 0.0000532600000000 ] - [ 0.0000573000000000, 0.0001177900000000, 0.0001452900000000 ] - [ -0.0001613400000000, 0.0000099400000000, 0.0001865300000000 ] - [ -0.0001872500000000, -0.0000649500000000, 0.0003648400000000 ] - [ 0.0001475700000000, -0.0001276700000000, 0.0003652100000000 ] - [ 0.0000409100000000, 0.0001941300000000, 0.0003688000000000 ] - [ -0.0000087500000000, -0.0000021200000000, 0.0001176500000000 ] - [ 0.0001106700000000, -0.0001303500000000, 0.0000512000000000 ] - [ 0.0000990000000000, 0.0001342700000000, -0.0001926000000000 ] - [ 0.0000011300000000, 0.0000073100000000, 0.0002714200000000 ] - [ -0.0009510800000000, 0.0009950100000000, 0.0013137200000000 ] - [ -0.0010641000000000, -0.0008446100000000, 0.0011336900000000 ] - [ -0.0007475900000000, 0.0001387400000000, -0.0004084800000000 ] - [ 0.0004604100000000, 0.0001478400000000, -0.0000925600000000 ] - [ -0.0033144500000000, 0.0010216000000000, 0.0064868600000000 ] - [ -0.0000010000000000, -0.0000013400000000, -0.0003180800000000 ] - [ -0.0002239400000000, 0.0004166900000000, -0.0005810200000000 ] - [ -0.0032604400000000, -0.0010237900000000, 0.0062079800000000 ] - [ 0.0000020200000000, 0.0000016300000000, -0.0003436700000000 ] - [ -0.1779623800000000, 0.0221040000000000, -0.0059555700000000 ] - [ 0.0257243000000000, 0.0208749600000000, -0.0042742500000000 ] - [ 0.0318778700000000, -0.0244312600000000, -0.0082966000000000 ] - [ -0.0017322500000000, 0.0026800900000000, 0.0151981800000000 ] - [ -0.0021120900000000, -0.0045871900000000, 0.0206442400000000 ] - [ 0.0053755700000000, 0.0003079600000000, -0.0321579100000000 ] - [ 0.0185482900000000, -0.0003506300000000, -0.0076591400000000 ] - [ 0.0000745600000000, -0.0000320000000000, -0.0004243300000000 ] - [ -0.0000130200000000, 0.0000700000000000, -0.0004099900000000 ] - [ -0.0000431900000000, -0.0000063200000000, -0.0003809700000000 ] - [ 0.0000075900000000, 0.0000359200000000, -0.0007674000000000 ] - [ -0.0000338700000000, -0.0000124500000000, -0.0007698100000000 ] - [ 0.0000265700000000, -0.0000208600000000, -0.0007665000000000 ] - [ -0.0008402200000000, -0.0019309000000000, -0.0007432200000000 ] - [ 0.0000760300000000, -0.0000280300000000, -0.0004051600000000 ] - [ 0.0000187000000000, 0.0000438000000000, -0.0003931700000000 ] - [ -0.0000941400000000, -0.0000273400000000, -0.0004169600000000 ] - [ -0.0001512300000000, 0.0000487900000000, -0.0005407600000000 ] - [ -0.0001111100000000, 0.0001794700000000, -0.0010346800000000 ] - [ -0.0000603200000000, -0.0002062900000000, -0.0011348200000000 ] - [ -0.0000024300000000, 0.0000001800000000, -0.0006594900000000 ]- atom: 55 displacement: [ -0.0100000000000000, -0.0000000000318270, 0.0000000000000000 ] forces: - [ -0.0168950900000000, -0.0007603600000000, -0.0094921000000000 ] - [ 0.0025994200000000, 0.0047580900000000, -0.0005132800000000 ] - [ 0.0034141700000000, -0.0082157400000000, -0.0006406500000000 ] - [ -0.0115141200000000, 0.0095889300000000, 0.0018866900000000 ] - [ -0.0311434400000000, 0.0083849800000000, -0.0060674200000000 ] - [ -0.0058476200000000, 0.0027249700000000, -0.0059195800000000 ] - [ -0.0233983700000000, -0.0012032500000000, 0.0226883300000000 ] - [ 0.0062721100000000, -0.0040111400000000, 0.0058319400000000 ] - [ 0.0066261100000000, 0.0032721500000000, 0.0048939100000000 ] - [ -0.0188734100000000, 0.0157713500000000, -0.0106424100000000 ] - [ 0.0015169000000000, -0.0000140400000000, 0.0005601200000000 ] - [ -0.0012365900000000, 0.0013857000000000, -0.0009977100000000 ] - [ -0.0229676900000000, -0.0124591500000000, -0.0111112400000000 ] - [ -0.0005441100000000, -0.0022902300000000, -0.0047398200000000 ] - [ 0.0006253200000000, -0.0013784700000000, 0.0026455500000000 ] - [ -0.0013950800000000, -0.0002852100000000, 0.0018659400000000 ] - [ -0.0000666200000000, 0.0001311600000000, -0.0001372200000000 ] - [ -0.0000871300000000, -0.0001271100000000, -0.0001377800000000 ] - [ 0.0001481200000000, -0.0000128600000000, -0.0001422700000000 ] - [ 0.0000458100000000, -0.0001257800000000, -0.0003789200000000 ] - [ 0.0000833100000000, 0.0001078800000000, -0.0003838600000000 ] - [ -0.0001276600000000, 0.0000161800000000, -0.0003780500000000 ] - [ 0.0000056600000000, -0.0003060900000000, -0.0004832400000000 ] - [ -0.0001530600000000, -0.0001074300000000, -0.0004329400000000 ] - [ -0.0000700800000000, -0.0001330700000000, -0.0004053600000000 ] - [ 0.0000188200000000, -0.0000037500000000, -0.0003159100000000 ] - [ 0.0000008400000000, -0.0000003400000000, -0.0001304800000000 ] - [ -0.0000009400000000, -0.0000010100000000, -0.0002877900000000 ] - [ -0.0000050400000000, 0.0000190400000000, -0.0000961100000000 ] - [ -0.0000414600000000, -0.0001999700000000, -0.0003911300000000 ] - [ -0.0001532300000000, 0.0001361800000000, -0.0003915700000000 ] - [ 0.0001935500000000, 0.0000637300000000, -0.0003924100000000 ] - [ -0.0000200100000000, 0.0001627500000000, -0.0001878800000000 ] - [ -0.0000356900000000, -0.0001725900000000, -0.0001762800000000 ] - [ 0.0000720600000000, -0.0000007200000000, -0.0002385400000000 ] - [ 0.0000685100000000, -0.0001142200000000, -0.0003526000000000 ] - [ 0.0001064500000000, 0.0001107200000000, -0.0004479700000000 ] - [ -0.0001160000000000, 0.0000201400000000, -0.0004896000000000 ] - [ 0.0000802300000000, -0.0000543000000000, -0.0004814200000000 ] - [ 0.0000103800000000, 0.0000950100000000, -0.0004832300000000 ] - [ -0.0000919000000000, -0.0000404400000000, -0.0004864000000000 ] - [ 0.0000072800000000, 0.0000028400000000, -0.0002787400000000 ] - [ -0.0001129100000000, 0.0001344700000000, 0.0001234900000000 ] - [ -0.0001002800000000, -0.0001416300000000, -0.0000133000000000 ] - [ 0.0000011900000000, -0.0000053900000000, -0.0001268400000000 ] - [ 0.0010210900000000, -0.0011750600000000, -0.0013157500000000 ] - [ 0.0009283900000000, 0.0009025900000000, -0.0011284200000000 ] - [ 0.0008456500000000, -0.0000224600000000, 0.0004428000000000 ] - [ -0.0004649300000000, -0.0001501100000000, 0.0003719000000000 ] - [ 0.0033597000000000, -0.0010587100000000, -0.0067328500000000 ] - [ -0.0000010100000000, -0.0000009600000000, 0.0003628700000000 ] - [ 0.0002269200000000, -0.0004143800000000, 0.0005176500000000 ] - [ 0.0032987500000000, 0.0010580600000000, -0.0061145200000000 ] - [ 0.0000004300000000, 0.0000013800000000, 0.0003393700000000 ] - [ 0.1809297000000000, -0.0213414300000000, 0.0061154400000000 ] - [ -0.0257612100000000, -0.0213130000000000, 0.0043889000000000 ] - [ -0.0320590800000000, 0.0249452200000000, 0.0084302200000000 ] - [ 0.0016293200000000, -0.0025857100000000, -0.0154899800000000 ] - [ 0.0019740800000000, 0.0044973700000000, -0.0209404300000000 ] - [ -0.0052034200000000, -0.0003085500000000, 0.0320934100000000 ] - [ -0.0187801600000000, 0.0003525600000000, 0.0075943500000000 ] - [ -0.0000278100000000, -0.0000468700000000, 0.0008284200000000 ] - [ 0.0000550600000000, 0.0000098000000000, 0.0008114100000000 ] - [ -0.0000479900000000, 0.0000009000000000, 0.0007869700000000 ] - [ -0.0000608600000000, 0.0000421800000000, 0.0004388000000000 ] - [ -0.0000038500000000, -0.0000737000000000, 0.0004408200000000 ] - [ 0.0000668300000000, 0.0000345200000000, 0.0004381700000000 ] - [ 0.0008445900000000, 0.0019319400000000, 0.0007745000000000 ] - [ -0.0000267800000000, -0.0000500400000000, 0.0008061700000000 ] - [ 0.0000204700000000, 0.0000391200000000, 0.0007911600000000 ] - [ 0.0000028300000000, 0.0000183400000000, 0.0008161300000000 ] - [ 0.0001061700000000, 0.0000333800000000, 0.0001975400000000 ] - [ 0.0000661900000000, -0.0002650300000000, 0.0007041900000000 ] - [ 0.0001590700000000, 0.0002169600000000, 0.0008087500000000 ] - [ 0.0000031700000000, -0.0000003400000000, 0.0006981400000000 ]- atom: 55 displacement: [ -0.0050000000071839, 0.0086602540336968, 0.0000000000000000 ] forces: - [ -0.0087720700000000, 0.0123478600000000, 0.0004613200000000 ] - [ 0.0058465900000000, -0.0029651000000000, 0.0008541400000000 ] - [ -0.0006226300000000, -0.0079073300000000, -0.0011402600000000 ] - [ -0.0179920500000000, -0.0009564800000000, -0.0036212300000000 ] - [ -0.0177556200000000, 0.0118843300000000, -0.0050725300000000 ] - [ -0.0017467500000000, 0.0157292300000000, -0.0036128200000000 ] - [ -0.0099352600000000, 0.0126486200000000, 0.0073338400000000 ] - [ -0.0017213700000000, -0.0067586700000000, 0.0021413600000000 ] - [ 0.0092932800000000, -0.0016427400000000, 0.0043106400000000 ] - [ -0.0303799100000000, 0.0617038800000000, -0.0293130700000000 ] - [ 0.0010508800000000, 0.0016516700000000, 0.0002501100000000 ] - [ -0.0015175600000000, 0.0002243300000000, 0.0004068600000000 ] - [ 0.0017884200000000, 0.0345242200000000, 0.0158635400000000 ] - [ -0.0001358700000000, -0.0010878200000000, -0.0026187900000000 ] - [ 0.0015408000000000, -0.0020748500000000, 0.0043870500000000 ] - [ 0.0007258700000000, -0.0001941800000000, -0.0021027700000000 ] - [ -0.0000619300000000, 0.0001261600000000, -0.0000155600000000 ] - [ -0.0000834900000000, -0.0001219800000000, -0.0000125500000000 ] - [ 0.0001459100000000, -0.0000152300000000, -0.0000179600000000 ] - [ 0.0000525500000000, -0.0001243800000000, -0.0002498000000000 ] - [ 0.0000856000000000, 0.0001114400000000, -0.0002543500000000 ] - [ -0.0001344100000000, 0.0000116900000000, -0.0002541600000000 ] - [ 0.0000590200000000, -0.0003164400000000, -0.0002720500000000 ] - [ 0.0000909800000000, -0.0000516700000000, -0.0002766500000000 ] - [ 0.0001110200000000, -0.0001543200000000, -0.0002221000000000 ] - [ 0.0000131200000000, 0.0000104400000000, -0.0001857500000000 ] - [ 0.0000013300000000, -0.0000003900000000, -0.0000415900000000 ] - [ -0.0000006600000000, -0.0000012200000000, -0.0001963500000000 ] - [ -0.0000146800000000, 0.0000071500000000, -0.0000160500000000 ] - [ -0.0000099700000000, -0.0001438400000000, -0.0001988700000000 ] - [ -0.0001190100000000, 0.0000780300000000, -0.0002015600000000 ] - [ 0.0001268900000000, 0.0000625000000000, -0.0002014800000000 ] - [ -0.0000714300000000, 0.0000953700000000, -0.0000640800000000 ] - [ -0.0000105700000000, -0.0001595100000000, -0.0000615800000000 ] - [ 0.0000889200000000, 0.0000621800000000, -0.0000912600000000 ] - [ 0.0000596600000000, -0.0001082600000000, -0.0002770100000000 ] - [ 0.0000851100000000, 0.0001058800000000, -0.0003003100000000 ] - [ -0.0001123200000000, 0.0000167400000000, -0.0003353800000000 ] - [ 0.0000211900000000, -0.0000580800000000, -0.0002810100000000 ] - [ 0.0000399600000000, 0.0000464100000000, -0.0002832300000000 ] - [ -0.0000625600000000, 0.0000111900000000, -0.0002843200000000 ] - [ 0.0000028100000000, 0.0000017400000000, -0.0001840900000000 ] - [ -0.0000521900000000, 0.0000522300000000, -0.0005400900000000 ] - [ -0.0000615000000000, -0.0000901800000000, 0.0007061200000000 ] - [ 0.0000026100000000, -0.0000015200000000, -0.0000217800000000 ] - [ 0.0011501000000000, -0.0005843100000000, -0.0005890100000000 ] - [ 0.0001030500000000, 0.0004202300000000, -0.0006459300000000 ] - [ 0.0004922900000000, 0.0009598000000000, 0.0001274900000000 ] - [ -0.0001875700000000, -0.0004617700000000, 0.0003505800000000 ] - [ 0.0014141400000000, 0.0007698200000000, -0.0140148800000000 ] - [ -0.0000012100000000, -0.0000018500000000, 0.0002033500000000 ] - [ 0.0004426700000000, -0.0000965500000000, 0.0000287800000000 ] - [ 0.0020729900000000, 0.0019938900000000, 0.0069467700000000 ] - [ 0.0000010400000000, 0.0000008100000000, 0.0001818200000000 ] - [ 0.1096846100000000, -0.2355964400000000, 0.0191888300000000 ] - [ 0.0102481600000000, 0.0428947600000000, 0.0015345000000000 ] - [ -0.0423685300000000, 0.0600354900000000, 0.0048126100000000 ] - [ 0.0030762200000000, 0.0033449800000000, 0.0095682600000000 ] - [ -0.0023336300000000, 0.0047464100000000, -0.0348990800000000 ] - [ -0.0028754300000000, -0.0040130400000000, 0.0142273500000000 ] - [ -0.0100969700000000, -0.0029244400000000, 0.0037215400000000 ] - [ 0.0000082500000000, -0.0000283000000000, 0.0005379800000000 ] - [ 0.0000423600000000, -0.0000015500000000, 0.0005510800000000 ] - [ -0.0000403500000000, -0.0000060900000000, 0.0005202100000000 ] - [ -0.0000477200000000, 0.0000384700000000, 0.0001581200000000 ] - [ -0.0000079100000000, -0.0000610000000000, 0.0001609200000000 ] - [ 0.0000560200000000, 0.0000232200000000, 0.0001571700000000 ] - [ -0.0008735900000000, 0.0018920100000000, 0.0005664000000000 ] - [ 0.0000055000000000, -0.0000271100000000, 0.0005202900000000 ] - [ 0.0000091500000000, 0.0000387100000000, 0.0005170400000000 ] - [ -0.0000179700000000, -0.0000105700000000, 0.0005273500000000 ] - [ 0.0000474000000000, -0.0003406800000000, 0.0000784000000000 ] - [ 0.0003860700000000, 0.0000647400000000, 0.0002751000000000 ] - [ -0.0002502700000000, 0.0003491800000000, 0.0004112400000000 ] - [ 0.0000023900000000, 0.0000021000000000, 0.0003831800000000 ]- atom: 55 displacement: [ 0.0050000000071839, -0.0086602540336968, 0.0000000000000000 ] forces: - [ 0.0086501700000000, -0.0121316500000000, -0.0004926900000000 ] - [ -0.0060854400000000, 0.0027642700000000, -0.0006512400000000 ] - [ 0.0009494300000000, 0.0079292000000000, 0.0013305400000000 ] - [ 0.0180635500000000, 0.0011234200000000, 0.0034893400000000 ] - [ 0.0203437400000000, -0.0143351000000000, 0.0057554400000000 ] - [ 0.0006564800000000, -0.0156066200000000, 0.0035878800000000 ] - [ 0.0096029700000000, -0.0126967800000000, -0.0069924900000000 ] - [ 0.0019003600000000, 0.0066594800000000, -0.0021341200000000 ] - [ -0.0092278200000000, 0.0018214400000000, -0.0043031200000000 ] - [ 0.0279481900000000, -0.0562691800000000, 0.0273612900000000 ] - [ -0.0010586500000000, -0.0016631200000000, -0.0000604900000000 ] - [ 0.0015271700000000, -0.0002423400000000, -0.0005639300000000 ] - [ -0.0026474800000000, -0.0359407600000000, -0.0162697900000000 ] - [ 0.0001986500000000, 0.0009361100000000, 0.0026942400000000 ] - [ -0.0017303100000000, 0.0021178100000000, -0.0043689400000000 ] - [ -0.0006323000000000, 0.0003346200000000, 0.0021877100000000 ] - [ -0.0000553300000000, 0.0001280700000000, 0.0002960700000000 ] - [ -0.0000809300000000, -0.0001074600000000, 0.0002925400000000 ] - [ 0.0001324600000000, -0.0000143900000000, 0.0002982400000000 ] - [ 0.0000629300000000, -0.0001322900000000, 0.0000518700000000 ] - [ 0.0000807700000000, 0.0001184100000000, 0.0000571600000000 ] - [ -0.0001456000000000, 0.0000188100000000, 0.0000560900000000 ] - [ -0.0001654800000000, 0.0002011300000000, 0.0002397800000000 ] - [ 0.0000629000000000, 0.0000209400000000, 0.0002448500000000 ] - [ -0.0001632900000000, 0.0003068200000000, 0.0001872600000000 ] - [ -0.0000135100000000, -0.0000109900000000, 0.0000019100000000 ] - [ 0.0000005100000000, -0.0000001300000000, 0.0001856700000000 ] - [ -0.0000017200000000, -0.0000004800000000, 0.0000358100000000 ] - [ 0.0000145100000000, -0.0000041700000000, 0.0002105500000000 ] - [ 0.0000592500000000, -0.0000142300000000, 0.0002838500000000 ] - [ -0.0000418900000000, -0.0000441500000000, 0.0002840700000000 ] - [ -0.0000183200000000, 0.0000584100000000, 0.0002821500000000 ] - [ -0.0000448600000000, 0.0001607700000000, 0.0002584200000000 ] - [ -0.0001551800000000, -0.0000711300000000, 0.0002556500000000 ] - [ 0.0001897200000000, -0.0000920300000000, 0.0002854200000000 ] - [ 0.0000571500000000, -0.0001463300000000, -0.0000066900000000 ] - [ 0.0000786400000000, 0.0001228900000000, 0.0000148500000000 ] - [ -0.0001659300000000, 0.0000127700000000, 0.0000507400000000 ] - [ -0.0001304200000000, -0.0000611600000000, 0.0001924800000000 ] - [ 0.0001182400000000, -0.0000814200000000, 0.0001928600000000 ] - [ 0.0000134500000000, 0.0001444500000000, 0.0001942100000000 ] - [ -0.0000046200000000, -0.0000013900000000, 0.0000372800000000 ] - [ 0.0000514200000000, -0.0000500500000000, 0.0007203300000000 ] - [ 0.0000594200000000, 0.0000854000000000, -0.0008965200000000 ] - [ -0.0000003600000000, 0.0000034500000000, 0.0001813900000000 ] - [ -0.0010848300000000, 0.0004222100000000, 0.0006060900000000 ] - [ -0.0002461000000000, -0.0003788300000000, 0.0006584100000000 ] - [ -0.0003847200000000, -0.0008396400000000, -0.0000919100000000 ] - [ 0.0001847300000000, 0.0004642100000000, -0.0000910600000000 ] - [ -0.0013824100000000, -0.0007992000000000, 0.0135895600000000 ] - [ -0.0000012300000000, -0.0000008700000000, -0.0001773300000000 ] - [ -0.0004451300000000, 0.0000994700000000, -0.0001066100000000 ] - [ -0.0020617100000000, -0.0019412900000000, -0.0068715700000000 ] - [ 0.0000016500000000, 0.0000013900000000, -0.0002032600000000 ] - [ -0.1074400900000000, 0.2335043300000000, -0.0180203200000000 ] - [ -0.0096486500000000, -0.0424194100000000, -0.0011004200000000 ] - [ 0.0414659600000000, -0.0602786300000000, -0.0044227700000000 ] - [ -0.0031641700000000, -0.0033456200000000, -0.0100430900000000 ] - [ 0.0022757400000000, -0.0048086500000000, 0.0349028100000000 ] - [ 0.0030934100000000, 0.0039820400000000, -0.0146951600000000 ] - [ 0.0098877700000000, 0.0029450700000000, -0.0036880600000000 ] - [ 0.0000418600000000, -0.0000523800000000, -0.0001583100000000 ] - [ -0.0000012600000000, 0.0000859100000000, -0.0001751900000000 ] - [ -0.0000539700000000, -0.0000031800000000, -0.0001415300000000 ] - [ -0.0000082300000000, 0.0000369900000000, -0.0005202600000000 ] - [ -0.0000273400000000, -0.0000253600000000, -0.0005231800000000 ] - [ 0.0000360200000000, -0.0000090900000000, -0.0005226500000000 ] - [ 0.0008880900000000, -0.0019146000000000, -0.0005696400000000 ] - [ 0.0000465800000000, -0.0000487500000000, -0.0001455200000000 ] - [ 0.0000262000000000, 0.0000449900000000, -0.0001432800000000 ] - [ -0.0000724000000000, -0.0000022000000000, -0.0001522100000000 ] - [ -0.0000954900000000, 0.0004225500000000, -0.0004518100000000 ] - [ -0.0004283900000000, -0.0001530900000000, -0.0006399400000000 ] - [ 0.0003464500000000, -0.0003391100000000, -0.0007785300000000 ] - [ -0.0000009900000000, -0.0000005900000000, -0.0003811400000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004237300000000, 0.0030335300000000, 0.0295761700000000 ] - [ -0.0013260400000000, -0.0014552500000000, 0.0131186400000000 ] - [ 0.0029709100000000, -0.0011698600000000, 0.0132253900000000 ] - [ -0.0035506900000000, -0.0072769500000000, 0.0288450000000000 ] - [ 0.0032604800000000, 0.0009636200000000, 0.0309231000000000 ] - [ 0.0070684300000000, 0.0011064000000000, 0.0333198500000000 ] - [ -0.0102814700000000, -0.0012783700000000, 0.0969472100000000 ] - [ 0.0061321400000000, -0.0065972500000000, 0.0216039500000000 ] - [ 0.0052274600000000, 0.0074101000000000, 0.0216144400000000 ] - [ 0.0073941900000000, -0.0154848500000000, 0.0331216900000000 ] - [ -0.0031309100000000, -0.0008943000000000, -0.0035904300000000 ] - [ 0.0026235400000000, 0.0050278000000000, -0.0050658500000000 ] - [ 0.0065841100000000, 0.0131389500000000, 0.0380265700000000 ] - [ 0.0005259400000000, -0.0018340700000000, -0.0073877400000000 ] - [ -0.0010645700000000, 0.0016502500000000, -0.0060310600000000 ] - [ 0.0009471900000000, -0.0010828100000000, -0.0060812400000000 ] - [ -0.0001864300000000, 0.0002466100000000, -0.0048458400000000 ] - [ -0.0001213600000000, -0.0002866400000000, -0.0048532600000000 ] - [ 0.0003070900000000, 0.0000353600000000, -0.0048467800000000 ] - [ -0.0000730400000000, -0.0000087500000000, -0.0050915500000000 ] - [ 0.0000497800000000, -0.0000536800000000, -0.0050926900000000 ] - [ 0.0000235400000000, 0.0000642600000000, -0.0050916600000000 ] - [ 0.0022665600000000, -0.0000541700000000, -0.0077111000000000 ] - [ -0.0011690300000000, 0.0018641400000000, -0.0077643600000000 ] - [ -0.0010908500000000, -0.0020235900000000, -0.0076891900000000 ] - [ 0.0000055100000000, 0.0000056500000000, -0.0037474600000000 ] - [ 0.0000009900000000, -0.0000005300000000, -0.0035595800000000 ] - [ -0.0000008400000000, -0.0000013200000000, -0.0037956600000000 ] - [ -0.0000066300000000, 0.0000076100000000, -0.0036205800000000 ] - [ -0.0011266000000000, -0.0022081700000000, -0.0077052400000000 ] - [ -0.0013490700000000, 0.0020799100000000, -0.0077047600000000 ] - [ 0.0024749700000000, 0.0001283000000000, -0.0077067600000000 ] - [ -0.0001257900000000, 0.0002814600000000, -0.0048901200000000 ] - [ -0.0000390100000000, -0.0003139200000000, -0.0048915600000000 ] - [ 0.0002412600000000, 0.0000408800000000, -0.0049437400000000 ] - [ -0.0000308500000000, -0.0000204600000000, -0.0051077300000000 ] - [ 0.0001054100000000, -0.0000425100000000, -0.0051349000000000 ] - [ 0.0000759600000000, 0.0000659200000000, -0.0052045800000000 ] - [ 0.0023691200000000, 0.0000074600000000, -0.0077916200000000 ] - [ -0.0011895600000000, 0.0020453700000000, -0.0077937100000000 ] - [ -0.0011796500000000, -0.0020548200000000, -0.0077981400000000 ] - [ 0.0000095900000000, 0.0000050600000000, -0.0037011800000000 ] - [ -0.0001337700000000, 0.0002002800000000, -0.0031851500000000 ] - [ -0.0001994200000000, -0.0001735000000000, -0.0034918700000000 ] - [ 0.0000063700000000, -0.0000053000000000, -0.0036277400000000 ] - [ 0.0019127700000000, -0.0041933200000000, -0.0090087700000000 ] - [ 0.0018722600000000, 0.0038518700000000, -0.0091152200000000 ] - [ 0.0043777100000000, -0.0001127900000000, -0.0067713500000000 ] - [ -0.0000051100000000, -0.0001379700000000, 0.0065789000000000 ] - [ 0.0077099800000000, -0.0131617000000000, 0.0056108800000000 ] - [ -0.0000015100000000, -0.0000012900000000, 0.0062474800000000 ] - [ 0.0001016300000000, -0.0002555600000000, 0.0066446800000000 ] - [ 0.0072284500000000, 0.0128259300000000, 0.0052355800000000 ] - [ 0.0000005400000000, 0.0000012200000000, 0.0062245300000000 ] - [ -0.0067455200000000, 0.0178686500000000, -0.2722370000000000 ] - [ 0.0038048000000000, -0.0074228600000000, -0.0559011100000000 ] - [ 0.0012992800000000, 0.0042131500000000, -0.0559042500000000 ] - [ 0.0153931500000000, 0.0203090600000000, 0.0010306000000000 ] - [ 0.0177511000000000, -0.0270924600000000, 0.0124122100000000 ] - [ -0.0350588200000000, -0.0038751800000000, 0.0123489900000000 ] - [ -0.0436892700000000, 0.0010896200000000, 0.0148531500000000 ] - [ -0.0005775200000000, -0.0000067500000000, 0.0112245700000000 ] - [ 0.0002973000000000, -0.0005082800000000, 0.0112485600000000 ] - [ 0.0002810600000000, 0.0004890700000000, 0.0112144900000000 ] - [ -0.0006318100000000, 0.0000830000000000, 0.0108574100000000 ] - [ 0.0002437200000000, -0.0005898500000000, 0.0108563200000000 ] - [ 0.0003898600000000, 0.0005097000000000, 0.0108576400000000 ] - [ -0.0001268200000000, 0.0010895900000000, 0.0126900400000000 ] - [ -0.0005976100000000, -0.0000010900000000, 0.0112229900000000 ] - [ 0.0002716100000000, -0.0004839400000000, 0.0112137300000000 ] - [ 0.0003154700000000, 0.0004896000000000, 0.0112465400000000 ] - [ -0.0003952800000000, 0.0001365900000000, 0.0107499900000000 ] - [ 0.0003534900000000, -0.0009460200000000, 0.0110978400000000 ] - [ 0.0005048800000000, 0.0007436500000000, 0.0110977200000000 ] - [ 0.0000015500000000, 0.0000005000000000, 0.0123957000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004269500000000, -0.0023913600000000, -0.0259650200000000 ] - [ 0.0011129100000000, 0.0012061200000000, -0.0127910100000000 ] - [ -0.0026719500000000, 0.0011371200000000, -0.0128897400000000 ] - [ 0.0034781100000000, 0.0069239700000000, -0.0289572500000000 ] - [ -0.0032780800000000, -0.0006176000000000, -0.0312184800000000 ] - [ -0.0077123300000000, -0.0010922700000000, -0.0333443200000000 ] - [ 0.0122932400000000, 0.0012566400000000, -0.1040962000000000 ] - [ -0.0060077100000000, 0.0066251300000000, -0.0217978400000000 ] - [ -0.0053394200000000, -0.0073030900000000, -0.0218026000000000 ] - [ -0.0073689200000000, 0.0153421800000000, -0.0331990400000000 ] - [ 0.0030993900000000, 0.0008922300000000, 0.0037593400000000 ] - [ -0.0026043700000000, -0.0049885800000000, 0.0048602800000000 ] - [ -0.0066413900000000, -0.0132416500000000, -0.0378305400000000 ] - [ -0.0004498700000000, 0.0016862300000000, 0.0074744900000000 ] - [ 0.0008952800000000, -0.0016365900000000, 0.0061153500000000 ] - [ -0.0008528500000000, 0.0012235600000000, 0.0061647600000000 ] - [ 0.0000686200000000, 0.0000091600000000, 0.0051278500000000 ] - [ -0.0000434900000000, 0.0000560900000000, 0.0051359100000000 ] - [ -0.0000273700000000, -0.0000651200000000, 0.0051286500000000 ] - [ 0.0001891300000000, -0.0002491800000000, 0.0048966100000000 ] - [ 0.0001178200000000, 0.0002842000000000, 0.0048976600000000 ] - [ -0.0003044600000000, -0.0000327700000000, 0.0048963700000000 ] - [ -0.0023703700000000, -0.0000623300000000, 0.0076864200000000 ] - [ 0.0013236300000000, -0.0018960900000000, 0.0077372600000000 ] - [ 0.0010408300000000, 0.0021736800000000, 0.0076613400000000 ] - [ -0.0000057900000000, -0.0000060700000000, 0.0035684300000000 ] - [ 0.0000006000000000, 0.0000003700000000, 0.0037030000000000 ] - [ -0.0000009800000000, -0.0000006200000000, 0.0036337200000000 ] - [ 0.0000067800000000, -0.0000046900000000, 0.0038213800000000 ] - [ 0.0011786300000000, 0.0020557800000000, 0.0077926900000000 ] - [ 0.0011910900000000, -0.0020485200000000, 0.0077932100000000 ] - [ -0.0023699000000000, -0.0000079200000000, 0.0077929200000000 ] - [ 0.0000094600000000, -0.0000230900000000, 0.0050864900000000 ] - [ -0.0001290300000000, 0.0000829200000000, 0.0050880800000000 ] - [ 0.0000401000000000, -0.0000719200000000, 0.0051403400000000 ] - [ 0.0001479200000000, -0.0002357800000000, 0.0048244700000000 ] - [ 0.0000592300000000, 0.0002720800000000, 0.0048527100000000 ] - [ -0.0003554100000000, -0.0000359200000000, 0.0049240200000000 ] - [ -0.0024753300000000, -0.0001279900000000, 0.0077076200000000 ] - [ 0.0013481800000000, -0.0020785400000000, 0.0077061600000000 ] - [ 0.0011279100000000, 0.0022085600000000, 0.0077129300000000 ] - [ -0.0000108000000000, -0.0000044100000000, 0.0035587100000000 ] - [ 0.0001343700000000, -0.0002012900000000, 0.0033635900000000 ] - [ 0.0001999900000000, 0.0001705000000000, 0.0032900600000000 ] - [ -0.0000037900000000, 0.0000073200000000, 0.0037912800000000 ] - [ -0.0018796500000000, 0.0040482600000000, 0.0090507000000000 ] - [ -0.0020444300000000, -0.0038215700000000, 0.0091554300000000 ] - [ -0.0042491900000000, 0.0002310100000000, 0.0067879000000000 ] - [ 0.0000016300000000, 0.0001362000000000, -0.0063186500000000 ] - [ -0.0077840400000000, 0.0133280500000000, -0.0059530300000000 ] - [ -0.0000008400000000, -0.0000010700000000, -0.0062242400000000 ] - [ -0.0000972800000000, 0.0002580600000000, -0.0067168100000000 ] - [ -0.0073060300000000, -0.0129880300000000, -0.0052390200000000 ] - [ 0.0000018300000000, 0.0000010600000000, -0.0062492700000000 ] - [ 0.0052685700000000, -0.0180597300000000, 0.2759645600000000 ] - [ -0.0036925600000000, 0.0075605600000000, 0.0563065200000000 ] - [ -0.0013274700000000, -0.0042691400000000, 0.0563010100000000 ] - [ -0.0152900700000000, -0.0200570400000000, -0.0014265100000000 ] - [ -0.0175789900000000, 0.0267069900000000, -0.0126280700000000 ] - [ 0.0347398000000000, 0.0038387400000000, -0.0126929100000000 ] - [ 0.0439592400000000, -0.0010963800000000, -0.0149173700000000 ] - [ 0.0006284700000000, -0.0000745900000000, -0.0108476500000000 ] - [ -0.0002556900000000, 0.0005918300000000, -0.0108726700000000 ] - [ -0.0003751000000000, -0.0004972300000000, -0.0108375400000000 ] - [ 0.0005772500000000, -0.0000061800000000, -0.0112317000000000 ] - [ -0.0002805200000000, 0.0005050700000000, -0.0112315400000000 ] - [ -0.0002951200000000, -0.0004966600000000, -0.0112308300000000 ] - [ 0.0001272700000000, -0.0010900400000000, -0.0126983400000000 ] - [ 0.0006520800000000, -0.0000759400000000, -0.0108518300000000 ] - [ -0.0002352300000000, 0.0005661200000000, -0.0108384200000000 ] - [ -0.0004097200000000, -0.0005017100000000, -0.0108754600000000 ] - [ 0.0003464600000000, -0.0000516400000000, -0.0111294100000000 ] - [ -0.0003999500000000, 0.0008624300000000, -0.0114789800000000 ] - [ -0.0004107600000000, -0.0007386600000000, -0.0114788200000000 ] - [ -0.0000025700000000, 0.0000008000000000, -0.0123990700000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000318270, 0.0000000000000000 ] forces: - [ 0.0001771000000000, 0.0010169100000000, 0.0060719500000000 ] - [ 0.0007461700000000, 0.0000997000000000, -0.0026776200000000 ] - [ 0.0000820100000000, -0.0000080700000000, -0.0030304600000000 ] - [ 0.0022934700000000, 0.0034627200000000, 0.0013323400000000 ] - [ 0.0019004500000000, -0.0046606800000000, 0.0020160700000000 ] - [ -0.0053431800000000, -0.0001851100000000, -0.0037114400000000 ] - [ 0.0329750200000000, -0.0002962500000000, -0.0029932800000000 ] - [ 0.0188690600000000, -0.0089476200000000, 0.0018956000000000 ] - [ 0.0194938900000000, 0.0097446000000000, 0.0022656100000000 ] - [ -0.0079524700000000, 0.0118348400000000, -0.0000959800000000 ] - [ 0.0004346100000000, 0.0000450300000000, 0.0000890700000000 ] - [ -0.0002581900000000, -0.0003488200000000, -0.0000831700000000 ] - [ -0.0066959400000000, -0.0113609600000000, 0.0000728700000000 ] - [ -0.0002136300000000, -0.0001717500000000, -0.0002157300000000 ] - [ 0.0000073200000000, -0.0001471400000000, 0.0001003700000000 ] - [ 0.0000297400000000, 0.0002391200000000, 0.0002118600000000 ] - [ -0.0000585900000000, 0.0001273000000000, 0.0001416500000000 ] - [ -0.0000831100000000, -0.0001148500000000, 0.0001421900000000 ] - [ 0.0001397200000000, -0.0000148900000000, 0.0001412600000000 ] - [ 0.0000574400000000, -0.0001293000000000, -0.0000985000000000 ] - [ 0.0000830800000000, 0.0001153200000000, -0.0000981500000000 ] - [ -0.0001400100000000, 0.0000158500000000, -0.0000992100000000 ] - [ -0.0000590700000000, -0.0000637700000000, -0.0000162400000000 ] - [ 0.0000633000000000, -0.0000225400000000, -0.0000091100000000 ] - [ -0.0000356100000000, 0.0000772600000000, -0.0000147000000000 ] - [ 0.0000007200000000, -0.0000010900000000, -0.0000902100000000 ] - [ 0.0000014500000000, -0.0000012400000000, 0.0000720700000000 ] - [ -0.0000004200000000, -0.0000000600000000, -0.0000809500000000 ] - [ 0.0000005400000000, 0.0000024600000000, 0.0000994300000000 ] - [ 0.0000141500000000, -0.0000764200000000, 0.0000417200000000 ] - [ -0.0000947800000000, 0.0000118400000000, 0.0000478300000000 ] - [ 0.0000481600000000, 0.0000548100000000, 0.0000381000000000 ] - [ 0.0021966500000000, 0.0037316700000000, 0.0015593500000000 ] - [ 0.0017323900000000, -0.0048954200000000, 0.0022460400000000 ] - [ -0.0050906900000000, -0.0002289200000000, -0.0034983800000000 ] - [ 0.0002851000000000, 0.0007542200000000, 0.0058045400000000 ] - [ 0.0009236000000000, 0.0003230800000000, -0.0029428200000000 ] - [ -0.0001925900000000, 0.0000319100000000, -0.0032979800000000 ] - [ -0.0000773500000000, 0.0001105900000000, 0.0001380700000000 ] - [ 0.0001726500000000, -0.0001746100000000, 0.0000263700000000 ] - [ -0.0002726600000000, -0.0000146600000000, -0.0002909900000000 ] - [ 0.0004348700000000, 0.0000447200000000, -0.0000717100000000 ] - [ -0.0079816800000000, 0.0118807100000000, 0.0000980800000000 ] - [ -0.0067295900000000, -0.0114088900000000, -0.0000896400000000 ] - [ -0.0002560200000000, -0.0003467700000000, 0.0000809100000000 ] - [ 0.0192819600000000, 0.0090413500000000, 0.0019809700000000 ] - [ 0.0185351100000000, -0.0084909500000000, 0.0016946700000000 ] - [ 0.0365335600000000, -0.0002510300000000, -0.0049355800000000 ] - [ -0.0000447700000000, 0.0000180300000000, 0.0001296900000000 ] - [ 0.0255063700000000, -0.0000733100000000, -0.0001280800000000 ] - [ -0.0000041400000000, -0.0000089100000000, 0.0000118800000000 ] - [ -0.0000019400000000, -0.0000065200000000, -0.0000389900000000 ] - [ 0.0255031400000000, -0.0004076900000000, 0.0000388100000000 ] - [ -0.0000416500000000, 0.0000199200000000, -0.0000119800000000 ] - [ 0.0186327000000000, -0.0008091100000000, -0.0435030200000000 ] - [ 0.0014998800000000, -0.0095038700000000, 0.0211219800000000 ] - [ 0.0023960500000000, 0.0096929500000000, 0.0230218600000000 ] - [ -0.0008670200000000, -0.0014612000000000, -0.0003090000000000 ] - [ -0.0009091200000000, 0.0018624600000000, -0.0010604400000000 ] - [ 0.0021398900000000, 0.0002433000000000, 0.0008256600000000 ] - [ -0.2130933800000000, 0.0000013300000000, 0.0000394900000000 ] - [ 0.0000232800000000, -0.0000405600000000, 0.0001864300000000 ] - [ 0.0000208300000000, 0.0000429100000000, 0.0001828800000000 ] - [ -0.0000477900000000, -0.0000048900000000, 0.0001853200000000 ] - [ -0.0000285400000000, 0.0000381700000000, -0.0001805100000000 ] - [ -0.0000186300000000, -0.0000405400000000, -0.0001852700000000 ] - [ 0.0000458700000000, 0.0000054000000000, -0.0001826400000000 ] - [ 0.0001294800000000, -0.0000010000000000, -0.0000025100000000 ] - [ -0.0008148000000000, -0.0015422100000000, 0.0000526400000000 ] - [ -0.0008690900000000, 0.0019508300000000, -0.0007013900000000 ] - [ 0.0020439500000000, 0.0002323900000000, 0.0011895700000000 ] - [ 0.0186987700000000, -0.0007155700000000, -0.0441500300000000 ] - [ 0.0014801100000000, -0.0096245800000000, 0.0208067600000000 ] - [ 0.0025108000000000, 0.0097294300000000, 0.0226937900000000 ] - [ 0.0001320500000000, -0.0000013600000000, 0.0000000000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001210800000000, 0.0002577200000000, -0.0051807800000000 ] - [ -0.0001626500000000, -0.0002337200000000, -0.0051807800000000 ] - [ 0.0002837300000000, -0.0000240000000000, -0.0051807800000000 ] - [ 0.0003522300000000, -0.0015966200000000, -0.0061923800000000 ] - [ 0.0012066000000000, 0.0011033400000000, -0.0061923800000000 ] - [ -0.0015588200000000, 0.0004932700000000, -0.0061923800000000 ] - [ -0.0244506800000000, 0.0005520700000000, 0.0410013500000000 ] - [ 0.0117472300000000, -0.0214509500000000, 0.0410013500000000 ] - [ 0.0127034500000000, 0.0208988800000000, 0.0410013500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001185400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040181200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041721600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014999600000000 ] - [ -0.0012901300000000, -0.0025093500000000, -0.0087132300000000 ] - [ -0.0015280900000000, 0.0023719600000000, -0.0087132300000000 ] - [ 0.0028182300000000, 0.0001373900000000, -0.0087132300000000 ] - [ -0.0002008000000000, 0.0002619800000000, -0.0054627300000000 ] - [ -0.0001264800000000, -0.0003048900000000, -0.0054627300000000 ] - [ 0.0003272900000000, 0.0000429100000000, -0.0054627300000000 ] - [ -0.0000856200000000, 0.0000015200000000, -0.0057002000000000 ] - [ 0.0000415000000000, -0.0000749100000000, -0.0057002000000000 ] - [ 0.0000441300000000, 0.0000733900000000, -0.0057002000000000 ] - [ 0.0026715700000000, 0.0000154800000000, -0.0087166900000000 ] - [ -0.0013491900000000, 0.0023059100000000, -0.0087166900000000 ] - [ -0.0013223800000000, -0.0023213900000000, -0.0087166900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041656700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039998200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042489600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040724600000000 ] - [ -0.0012718900000000, -0.0024739900000000, -0.0086562400000000 ] - [ -0.0015065900000000, 0.0023384800000000, -0.0086562400000000 ] - [ 0.0027784800000000, 0.0001355100000000, -0.0086562400000000 ] - [ 0.0002327000000000, -0.0012996700000000, -0.0059786300000000 ] - [ 0.0010092000000000, 0.0008513600000000, -0.0059786300000000 ] - [ -0.0012419000000000, 0.0004483100000000, -0.0059786300000000 ] - [ -0.0000134900000000, -0.0000021400000000, -0.0054404900000000 ] - [ 0.0000086000000000, -0.0000106100000000, -0.0054404900000000 ] - [ 0.0000048900000000, 0.0000127500000000, -0.0054404900000000 ] - [ 0.0027108500000000, 0.0000081700000000, -0.0087917100000000 ] - [ -0.0013625000000000, 0.0023435800000000, -0.0087917100000000 ] - [ -0.0013483500000000, -0.0023517500000000, -0.0087917100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041829300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000044900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012523300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040130600000000 ] - [ 0.0122050800000000, 0.0198210900000000, 0.0407196000000000 ] - [ 0.0110630200000000, -0.0204804600000000, 0.0407196000000000 ] - [ -0.0232681100000000, 0.0006593700000000, 0.0407196000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071289200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0446790900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069903200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069400300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0445045200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069867400000000 ] - [ -0.0076496400000000, -0.0001648300000000, 0.0150494700000000 ] - [ 0.0039675600000000, -0.0065423600000000, 0.0150494700000000 ] - [ 0.0036820700000000, 0.0067071900000000, 0.0150494700000000 ] - [ -0.0007835100000000, 0.0002601700000000, 0.0125071800000000 ] - [ 0.0001664400000000, -0.0008086300000000, 0.0125071800000000 ] - [ 0.0006170700000000, 0.0005484500000000, 0.0125071800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2149646400000000 ] - [ -0.0006536700000000, 0.0000101100000000, 0.0125848500000000 ] - [ 0.0003180800000000, -0.0005711500000000, 0.0125848500000000 ] - [ 0.0003355900000000, 0.0005610400000000, 0.0125848500000000 ] - [ -0.0007073300000000, 0.0000864600000000, 0.0122128600000000 ] - [ 0.0002787900000000, -0.0006557900000000, 0.0122128600000000 ] - [ 0.0004285400000000, 0.0005693300000000, 0.0122128600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139105000000000 ] - [ -0.0007312100000000, 0.0001809000000000, 0.0128786800000000 ] - [ 0.0002089400000000, -0.0007236900000000, 0.0128786800000000 ] - [ 0.0005222700000000, 0.0005427900000000, 0.0128786800000000 ] - [ -0.0076047700000000, -0.0000866600000000, 0.0147178000000000 ] - [ 0.0038774300000000, -0.0065425900000000, 0.0147178000000000 ] - [ 0.0037273400000000, 0.0066292500000000, 0.0147178000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139104800000000 ]