# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2325177-6937-4605-aacc-ed8072203599/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 Y2HfO5 / Pnma (62) / materials id 772833](https://mdr.nims.go.jp/datasets/6947f31c-394a-4aff-8973-3a1f8ce1b32b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.540589530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.697628730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.417148060000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.871743230000000, 0.750000000000000, 0.226988550000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.870142510000000, 0.750000000000000, 0.560870120000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.629857490000000, 0.250000000000000, 0.060870120000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.628256770000000, 0.250000000000000, 0.726988550000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.371743230000000, 0.750000000000000, 0.273011450000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.370142510000000, 0.750000000000000, 0.939129880000000 ] mass: 88.905850 - symbol: Y # 7 coordinates: [ 0.129857490000000, 0.250000000000000, 0.439129880000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.128256770000000, 0.250000000000000, 0.773011450000000 ] mass: 88.905850 - symbol: Hf # 9 coordinates: [ 0.837682930000000, 0.750000000000000, 0.890859560000000 ] mass: 178.490000 - symbol: Hf # 10 coordinates: [ 0.662317070000000, 0.250000000000000, 0.390859560000000 ] mass: 178.490000 - symbol: Hf # 11 coordinates: [ 0.337682930000000, 0.750000000000000, 0.609140440000000 ] mass: 178.490000 - symbol: Hf # 12 coordinates: [ 0.162317070000000, 0.250000000000000, 0.109140440000000 ] mass: 178.490000 - symbol: O # 13 coordinates: [ 0.000065360000000, 0.250000000000000, 0.605375540000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.016251860000000, 0.750000000000000, 0.850470050000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.764972880000000, 0.750000000000000, 0.054815510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.761985160000000, 0.250000000000000, 0.892317260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.743363910000000, 0.250000000000000, 0.233265050000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.756636090000000, 0.750000000000000, 0.733265050000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.738014840000000, 0.750000000000000, 0.392317260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.735027120000000, 0.250000000000000, 0.554815510000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.483748140000000, 0.250000000000000, 0.350470050000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.499934640000000, 0.750000000000000, 0.105375540000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.500065360000000, 0.250000000000000, 0.894624460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.516251860000000, 0.750000000000000, 0.649529950000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.264972880000000, 0.750000000000000, 0.445184490000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.261985160000000, 0.250000000000000, 0.607682740000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.243363910000000, 0.250000000000000, 0.266734950000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.256636090000000, 0.750000000000000, 0.766734950000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.238014840000000, 0.750000000000000, 0.107682740000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.235027120000000, 0.250000000000000, 0.945184490000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.983748140000000, 0.250000000000000, 0.149529950000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.999934640000000, 0.750000000000000, 0.394624460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094871353936500, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.270443593183570, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087587547673442 ] # c*unit_cell: lattice: - [ 10.540589530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.697628730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.417148060000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.871743230000000, 0.750000000000000, 0.226988550000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.870142510000000, 0.750000000000000, 0.560870120000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.629857490000000, 0.250000000000000, 0.060870120000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.628256770000000, 0.250000000000000, 0.726988550000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.371743230000000, 0.750000000000000, 0.273011450000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.370142510000000, 0.750000000000000, 0.939129880000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.129857490000000, 0.250000000000000, 0.439129880000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.128256770000000, 0.250000000000000, 0.773011450000000 ] mass: 88.905850 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.837682930000000, 0.750000000000000, 0.890859560000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.662317070000000, 0.250000000000000, 0.390859560000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.337682930000000, 0.750000000000000, 0.609140440000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 12 coordinates: [ 0.162317070000000, 0.250000000000000, 0.109140440000000 ] mass: 178.490000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000065360000000, 0.250000000000000, 0.605375540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.016251860000000, 0.750000000000000, 0.850470050000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.764972880000000, 0.750000000000000, 0.054815510000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.761985160000000, 0.250000000000000, 0.892317260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.743363910000000, 0.250000000000000, 0.233265050000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.756636090000000, 0.750000000000000, 0.733265050000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.738014840000000, 0.750000000000000, 0.392317260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.735027120000000, 0.250000000000000, 0.554815510000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.483748140000000, 0.250000000000000, 0.350470050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.499934640000000, 0.750000000000000, 0.105375540000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500065360000000, 0.250000000000000, 0.894624460000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.516251860000000, 0.750000000000000, 0.649529950000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.264972880000000, 0.750000000000000, 0.445184490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.261985160000000, 0.250000000000000, 0.607682740000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.243363910000000, 0.250000000000000, 0.266734950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.256636090000000, 0.750000000000000, 0.766734950000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.238014840000000, 0.750000000000000, 0.107682740000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.235027120000000, 0.250000000000000, 0.945184490000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.983748140000000, 0.250000000000000, 0.149529950000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.999934640000000, 0.750000000000000, 0.394624460000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 10.540589530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.092886190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.417148060000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.871743230000000, 0.250000000000000, 0.226988550000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.871743230000000, 0.583333333333333, 0.226988550000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.871743230000000, 0.916666666666667, 0.226988550000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.870142510000000, 0.250000000000000, 0.560870120000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.870142510000000, 0.583333333333333, 0.560870120000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 6 coordinates: [ 0.870142510000000, 0.916666666666667, 0.560870120000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 7 coordinates: [ 0.629857490000000, 0.083333333333333, 0.060870120000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.629857490000000, 0.416666666666667, 0.060870120000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.629857490000000, 0.750000000000000, 0.060870120000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 10 coordinates: [ 0.628256770000000, 0.083333333333333, 0.726988550000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.628256770000000, 0.416666666666667, 0.726988550000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.628256770000000, 0.750000000000000, 0.726988550000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 13 coordinates: [ 0.371743230000000, 0.250000000000000, 0.273011450000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.371743230000000, 0.583333333333333, 0.273011450000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.371743230000000, 0.916666666666667, 0.273011450000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.370142510000000, 0.250000000000000, 0.939129880000000 ] mass: 88.905850 reduced_to: 16 - symbol: Y # 17 coordinates: [ 0.370142510000000, 0.583333333333333, 0.939129880000000 ] mass: 88.905850 reduced_to: 16 - symbol: Y # 18 coordinates: [ 0.370142510000000, 0.916666666666667, 0.939129880000000 ] mass: 88.905850 reduced_to: 16 - symbol: Y # 19 coordinates: [ 0.129857490000000, 0.083333333333333, 0.439129880000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.129857490000000, 0.416666666666667, 0.439129880000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 21 coordinates: [ 0.129857490000000, 0.750000000000000, 0.439129880000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 22 coordinates: [ 0.128256770000000, 0.083333333333333, 0.773011450000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.128256770000000, 0.416666666666667, 0.773011450000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 24 coordinates: [ 0.128256770000000, 0.750000000000000, 0.773011450000000 ] mass: 88.905850 reduced_to: 22 - symbol: Hf # 25 coordinates: [ 0.837682930000000, 0.250000000000000, 0.890859560000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.837682930000000, 0.583333333333333, 0.890859560000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.837682930000000, 0.916666666666667, 0.890859560000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.662317070000000, 0.083333333333333, 0.390859560000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 29 coordinates: [ 0.662317070000000, 0.416666666666667, 0.390859560000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 30 coordinates: [ 0.662317070000000, 0.750000000000000, 0.390859560000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 31 coordinates: [ 0.337682930000000, 0.250000000000000, 0.609140440000000 ] mass: 178.490000 reduced_to: 31 - symbol: Hf # 32 coordinates: [ 0.337682930000000, 0.583333333333333, 0.609140440000000 ] mass: 178.490000 reduced_to: 31 - symbol: Hf # 33 coordinates: [ 0.337682930000000, 0.916666666666667, 0.609140440000000 ] mass: 178.490000 reduced_to: 31 - symbol: Hf # 34 coordinates: [ 0.162317070000000, 0.083333333333333, 0.109140440000000 ] mass: 178.490000 reduced_to: 34 - symbol: Hf # 35 coordinates: [ 0.162317070000000, 0.416666666666667, 0.109140440000000 ] mass: 178.490000 reduced_to: 34 - symbol: Hf # 36 coordinates: [ 0.162317070000000, 0.750000000000000, 0.109140440000000 ] mass: 178.490000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.000065360000000, 0.083333333333333, 0.605375540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000065360000000, 0.416666666666667, 0.605375540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000065360000000, 0.750000000000000, 0.605375540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.016251860000000, 0.250000000000000, 0.850470050000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.016251860000000, 0.583333333333333, 0.850470050000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.016251860000000, 0.916666666666667, 0.850470050000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.764972880000000, 0.250000000000000, 0.054815510000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.764972880000000, 0.583333333333333, 0.054815510000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.764972880000000, 0.916666666666667, 0.054815510000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.761985160000000, 0.083333333333333, 0.892317260000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.761985160000000, 0.416666666666667, 0.892317260000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.761985160000000, 0.750000000000000, 0.892317260000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.743363910000000, 0.083333333333333, 0.233265050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.743363910000000, 0.416666666666667, 0.233265050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.743363910000000, 0.750000000000000, 0.233265050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.756636090000000, 0.250000000000000, 0.733265050000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.756636090000000, 0.583333333333333, 0.733265050000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.756636090000000, 0.916666666666667, 0.733265050000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.738014840000000, 0.250000000000000, 0.392317260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.738014840000000, 0.583333333333333, 0.392317260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.738014840000000, 0.916666666666667, 0.392317260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.735027120000000, 0.083333333333333, 0.554815510000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.735027120000000, 0.416666666666667, 0.554815510000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.735027120000000, 0.750000000000000, 0.554815510000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.483748140000000, 0.083333333333333, 0.350470050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.483748140000000, 0.416666666666667, 0.350470050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.483748140000000, 0.750000000000000, 0.350470050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.499934640000000, 0.250000000000000, 0.105375540000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.499934640000000, 0.583333333333333, 0.105375540000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.499934640000000, 0.916666666666667, 0.105375540000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.500065360000000, 0.083333333333333, 0.894624460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.500065360000000, 0.416666666666667, 0.894624460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.500065360000000, 0.750000000000000, 0.894624460000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.516251860000000, 0.250000000000000, 0.649529950000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.516251860000000, 0.583333333333333, 0.649529950000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.516251860000000, 0.916666666666667, 0.649529950000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.264972880000000, 0.250000000000000, 0.445184490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.264972880000000, 0.583333333333333, 0.445184490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.264972880000000, 0.916666666666667, 0.445184490000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.261985160000000, 0.083333333333333, 0.607682740000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.261985160000000, 0.416666666666667, 0.607682740000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.261985160000000, 0.750000000000000, 0.607682740000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.243363910000000, 0.083333333333333, 0.266734950000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.243363910000000, 0.416666666666667, 0.266734950000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.243363910000000, 0.750000000000000, 0.266734950000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.256636090000000, 0.250000000000000, 0.766734950000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.256636090000000, 0.583333333333333, 0.766734950000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.256636090000000, 0.916666666666667, 0.766734950000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.238014840000000, 0.250000000000000, 0.107682740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.238014840000000, 0.583333333333333, 0.107682740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.238014840000000, 0.916666666666667, 0.107682740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.235027120000000, 0.083333333333333, 0.945184490000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.235027120000000, 0.416666666666667, 0.945184490000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 90 coordinates: [ 0.235027120000000, 0.750000000000000, 0.945184490000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 91 coordinates: [ 0.983748140000000, 0.083333333333333, 0.149529950000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.983748140000000, 0.416666666666667, 0.149529950000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.983748140000000, 0.750000000000000, 0.149529950000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.999934640000000, 0.250000000000000, 0.394624460000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.999934640000000, 0.583333333333333, 0.394624460000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 96 coordinates: [ 0.999934640000000, 0.916666666666667, 0.394624460000000 ] mass: 15.999400 reduced_to: 94displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1230304700000000, 0.0000000000000000, -0.0001291700000000 ] - [ -0.0145310200000000, -0.0001121200000000, 0.0033937800000000 ] - [ -0.0145310200000000, 0.0001121200000000, 0.0033937800000000 ] - [ -0.0155303100000000, 0.0000000000000000, 0.0038162400000000 ] - [ -0.0042698300000000, -0.0001927300000000, -0.0000576500000000 ] - [ -0.0042698300000000, 0.0001927300000000, -0.0000576500000000 ] - [ 0.0109807800000000, 0.0107079500000000, 0.0113334100000000 ] - [ 0.0109807800000000, -0.0107079500000000, 0.0113334100000000 ] - [ 0.0003984600000000, 0.0000000000000000, 0.0006818500000000 ] - [ 0.0015947700000000, 0.0006785900000000, -0.0003950800000000 ] - [ 0.0015947700000000, -0.0006785900000000, -0.0003950800000000 ] - [ 0.0007612400000000, 0.0000000000000000, -0.0001568900000000 ] - [ 0.0115118800000000, 0.0000000000000000, 0.0009194000000000 ] - [ 0.0053356100000000, 0.0003227100000000, 0.0006797200000000 ] - [ 0.0053356100000000, -0.0003227100000000, 0.0006797200000000 ] - [ 0.0064685400000000, 0.0000000000000000, -0.0008641200000000 ] - [ 0.0035278800000000, 0.0003660900000000, -0.0004298600000000 ] - [ 0.0035278800000000, -0.0003660900000000, -0.0004298600000000 ] - [ 0.0075788300000000, -0.0091921200000000, 0.0076106000000000 ] - [ 0.0075788300000000, 0.0091921200000000, 0.0076106000000000 ] - [ 0.0001694600000000, 0.0000000000000000, 0.0007749500000000 ] - [ -0.0005709100000000, 0.0000388800000000, -0.0008106300000000 ] - [ -0.0005709100000000, -0.0000388800000000, -0.0008106300000000 ] - [ -0.0003213900000000, 0.0000000000000000, -0.0004449700000000 ] - [ -0.0079540400000000, 0.0000000000000000, 0.0103074800000000 ] - [ -0.0018852900000000, -0.0010473500000000, -0.0001153100000000 ] - [ -0.0018852900000000, 0.0010473500000000, -0.0001153100000000 ] - [ 0.0096352100000000, 0.0155138200000000, -0.0169410000000000 ] - [ 0.0096352100000000, -0.0155138200000000, -0.0169410000000000 ] - [ -0.0000970800000000, 0.0000000000000000, 0.0003367200000000 ] - [ 0.0053684200000000, 0.0000000000000000, 0.0017617700000000 ] - [ 0.0040016100000000, 0.0003391400000000, 0.0006419400000000 ] - [ 0.0040016100000000, -0.0003391400000000, 0.0006419400000000 ] - [ 0.0172092800000000, -0.0089580400000000, -0.0085651100000000 ] - [ 0.0172092800000000, 0.0089580400000000, -0.0085651100000000 ] - [ -0.0019807300000000, 0.0000000000000000, -0.0001795400000000 ] - [ 0.0022063100000000, 0.0014626100000000, -0.0030728200000000 ] - [ 0.0022063100000000, -0.0014626100000000, -0.0030728200000000 ] - [ 0.0012520400000000, 0.0000000000000000, -0.0007139100000000 ] - [ 0.0048333800000000, 0.0000000000000000, 0.0011706700000000 ] - [ 0.0014257800000000, -0.0006261200000000, 0.0005903200000000 ] - [ 0.0014257800000000, 0.0006261200000000, 0.0005903200000000 ] - [ 0.0166981700000000, 0.0000000000000000, 0.0025696600000000 ] - [ 0.0026022600000000, 0.0018024600000000, -0.0015354700000000 ] - [ 0.0026022600000000, -0.0018024600000000, -0.0015354700000000 ] - [ -0.0000909700000000, -0.0034027600000000, -0.0023135600000000 ] - [ -0.0000909700000000, 0.0034027600000000, -0.0023135600000000 ] - [ -0.0010843400000000, 0.0000000000000000, -0.0001179600000000 ] - [ 0.0173730900000000, 0.0055413100000000, 0.0014711500000000 ] - [ 0.0173730900000000, -0.0055413100000000, 0.0014711500000000 ] - [ 0.0014508900000000, 0.0000000000000000, -0.0007978200000000 ] - [ -0.0003398700000000, 0.0000000000000000, -0.0032926600000000 ] - [ 0.0005166900000000, 0.0007783800000000, -0.0002529500000000 ] - [ 0.0005166900000000, -0.0007783800000000, -0.0002529500000000 ] - [ 0.0148629600000000, 0.0000000000000000, -0.0000934900000000 ] - [ 0.0034131600000000, 0.0054831200000000, 0.0023181100000000 ] - [ 0.0034131600000000, -0.0054831200000000, 0.0023181100000000 ] - [ 0.0034486100000000, -0.0017340200000000, 0.0047571100000000 ] - [ 0.0034486100000000, 0.0017340200000000, 0.0047571100000000 ] - [ 0.0007266300000000, 0.0000000000000000, 0.0009870400000000 ] - [ -0.0071015900000000, -0.0006523100000000, -0.0011813600000000 ] - [ -0.0071015900000000, 0.0006523100000000, -0.0011813600000000 ] - [ -0.0019022000000000, 0.0000000000000000, -0.0004077800000000 ] - [ -0.0079129200000000, 0.0000000000000000, -0.0021650300000000 ] - [ -0.0029758900000000, 0.0018578200000000, -0.0006196300000000 ] - [ -0.0029758900000000, -0.0018578200000000, -0.0006196300000000 ] - [ -0.0025343400000000, -0.0003199700000000, -0.0010008400000000 ] - [ -0.0025343400000000, 0.0003199700000000, -0.0010008400000000 ] - [ -0.0007486300000000, 0.0000000000000000, 0.0002889400000000 ] - [ -0.0027677300000000, 0.0000000000000000, -0.0001344700000000 ] - [ -0.0017940800000000, 0.0004232600000000, -0.0003039600000000 ] - [ -0.0017940800000000, -0.0004232600000000, -0.0003039600000000 ] - [ -0.0047720800000000, 0.0000000000000000, -0.0016103600000000 ] - [ -0.0020746300000000, -0.0012659100000000, -0.0005077400000000 ] - [ -0.0020746300000000, 0.0012659100000000, -0.0005077400000000 ] - [ -0.0020853500000000, 0.0003279300000000, -0.0011970400000000 ] - [ -0.0020853500000000, -0.0003279300000000, -0.0011970400000000 ] - [ -0.0010749900000000, 0.0000000000000000, -0.0005810400000000 ] - [ -0.0056934100000000, 0.0016406000000000, -0.0021228600000000 ] - [ -0.0056934100000000, -0.0016406000000000, -0.0021228600000000 ] - [ -0.0011235100000000, 0.0000000000000000, -0.0005051900000000 ] - [ -0.0002133400000000, 0.0000000000000000, -0.0000674000000000 ] - [ -0.0002230100000000, -0.0003432200000000, 0.0001899900000000 ] - [ -0.0002230100000000, 0.0003432200000000, 0.0001899900000000 ] - [ -0.0066943400000000, 0.0000000000000000, 0.0018401700000000 ] - [ -0.0017783600000000, -0.0035875600000000, 0.0001609900000000 ] - [ -0.0017783600000000, 0.0035875600000000, 0.0001609900000000 ] - [ -0.0021764800000000, 0.0005056000000000, 0.0041960900000000 ] - [ -0.0021764800000000, -0.0005056000000000, 0.0041960900000000 ] - [ -0.0005227100000000, 0.0000000000000000, 0.0010162400000000 ] - [ 0.0063431400000000, 0.0051167000000000, 0.0004678100000000 ] - [ 0.0063431400000000, -0.0051167000000000, 0.0004678100000000 ] - [ 0.0029802200000000, 0.0000000000000000, -0.0015192200000000 ] - [ 0.0118263500000000, 0.0000000000000000, -0.0041121200000000 ] - [ 0.0019731500000000, -0.0027038300000000, -0.0006771100000000 ] - [ 0.0019731500000000, 0.0027038300000000, -0.0006771100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1242020300000000, 0.0000000000000000, 0.0000599400000000 ] - [ 0.0144925800000000, 0.0000637000000000, -0.0030886300000000 ] - [ 0.0144925800000000, -0.0000637000000000, -0.0030886300000000 ] - [ 0.0157536100000000, 0.0000000000000000, -0.0037814800000000 ] - [ 0.0045094400000000, 0.0001906600000000, 0.0001006200000000 ] - [ 0.0045094400000000, -0.0001906600000000, 0.0001006200000000 ] - [ -0.0112359500000000, -0.0107907600000000, -0.0113795900000000 ] - [ -0.0112359500000000, 0.0107907600000000, -0.0113795900000000 ] - [ -0.0006366400000000, 0.0000000000000000, -0.0006337400000000 ] - [ -0.0015554600000000, -0.0006754800000000, 0.0006967800000000 ] - [ -0.0015554600000000, 0.0006754800000000, 0.0006967800000000 ] - [ -0.0007269600000000, 0.0000000000000000, 0.0004590400000000 ] - [ -0.0115197600000000, 0.0000000000000000, -0.0011897800000000 ] - [ -0.0053514200000000, -0.0003065700000000, -0.0009825600000000 ] - [ -0.0053514200000000, 0.0003065700000000, -0.0009825600000000 ] - [ -0.0062137200000000, 0.0000000000000000, 0.0007797500000000 ] - [ -0.0032762700000000, -0.0003609900000000, 0.0003829400000000 ] - [ -0.0032762700000000, 0.0003609900000000, 0.0003829400000000 ] - [ -0.0078122400000000, 0.0091420300000000, -0.0075984300000000 ] - [ -0.0078122400000000, -0.0091420300000000, -0.0075984300000000 ] - [ -0.0004234200000000, 0.0000000000000000, -0.0008195300000000 ] - [ 0.0005878200000000, -0.0000383900000000, 0.0005076700000000 ] - [ 0.0005878200000000, 0.0000383900000000, 0.0005076700000000 ] - [ 0.0003440300000000, 0.0000000000000000, 0.0001424600000000 ] - [ 0.0115258000000000, 0.0000000000000000, -0.0101932500000000 ] - [ 0.0054825100000000, 0.0010379800000000, 0.0001577600000000 ] - [ 0.0054825100000000, -0.0010379800000000, 0.0001577600000000 ] - [ -0.0132488500000000, -0.0156046300000000, 0.0170781500000000 ] - [ -0.0132488500000000, 0.0156046300000000, 0.0170781500000000 ] - [ -0.0034901400000000, 0.0000000000000000, -0.0003020200000000 ] - [ -0.0017597300000000, 0.0000000000000000, -0.0017869900000000 ] - [ -0.0003987100000000, -0.0003359300000000, -0.0006738200000000 ] - [ -0.0003987100000000, 0.0003359300000000, -0.0006738200000000 ] - [ -0.0207353500000000, 0.0087924000000000, 0.0084396400000000 ] - [ -0.0207353500000000, -0.0087924000000000, 0.0084396400000000 ] - [ -0.0016345500000000, 0.0000000000000000, 0.0001428400000000 ] - [ -0.0017427200000000, -0.0014630000000000, 0.0022591700000000 ] - [ -0.0017427200000000, 0.0014630000000000, 0.0022591700000000 ] - [ -0.0007907200000000, 0.0000000000000000, -0.0000956100000000 ] - [ -0.0053725800000000, 0.0000000000000000, -0.0007860400000000 ] - [ -0.0019894700000000, 0.0006265700000000, -0.0002055200000000 ] - [ -0.0019894700000000, -0.0006265700000000, -0.0002055200000000 ] - [ -0.0172571800000000, 0.0000000000000000, -0.0033060900000000 ] - [ -0.0028083000000000, -0.0018029000000000, 0.0013524200000000 ] - [ -0.0028083000000000, 0.0018029000000000, 0.0013524200000000 ] - [ -0.0017862800000000, 0.0033889100000000, 0.0028141700000000 ] - [ -0.0017862800000000, -0.0033889100000000, 0.0028141700000000 ] - [ -0.0007909300000000, 0.0000000000000000, 0.0006231500000000 ] - [ -0.0181915100000000, -0.0062283800000000, -0.0016071800000000 ] - [ -0.0181915100000000, 0.0062283800000000, -0.0016071800000000 ] - [ -0.0017463400000000, 0.0000000000000000, 0.0006194900000000 ] - [ 0.0006289100000000, 0.0000000000000000, 0.0031033500000000 ] - [ -0.0002256900000000, -0.0007766300000000, 0.0000738700000000 ] - [ -0.0002256900000000, 0.0007766300000000, 0.0000738700000000 ] - [ -0.0135186300000000, 0.0000000000000000, 0.0011531600000000 ] - [ -0.0015351400000000, -0.0054748000000000, -0.0018004300000000 ] - [ -0.0015351400000000, 0.0054748000000000, -0.0018004300000000 ] - [ -0.0032420700000000, 0.0017270900000000, -0.0049350900000000 ] - [ -0.0032420700000000, -0.0017270900000000, -0.0049350900000000 ] - [ -0.0005256200000000, 0.0000000000000000, -0.0011671500000000 ] - [ 0.0076536400000000, 0.0006627500000000, 0.0015604800000000 ] - [ 0.0076536400000000, -0.0006627500000000, 0.0015604800000000 ] - [ 0.0024616600000000, 0.0000000000000000, 0.0007925800000000 ] - [ 0.0074627000000000, 0.0000000000000000, 0.0013949300000000 ] - [ 0.0025090000000000, -0.0018585800000000, -0.0001881900000000 ] - [ 0.0025090000000000, 0.0018585800000000, -0.0001881900000000 ] - [ 0.0029815200000000, 0.0003260000000000, 0.0018154800000000 ] - [ 0.0029815200000000, -0.0003260000000000, 0.0018154800000000 ] - [ 0.0012024800000000, 0.0000000000000000, 0.0005215100000000 ] - [ 0.0021871600000000, 0.0000000000000000, -0.0002539800000000 ] - [ 0.0012193600000000, -0.0004230900000000, -0.0000855000000000 ] - [ 0.0012193600000000, 0.0004230900000000, -0.0000855000000000 ] - [ 0.0045610900000000, 0.0000000000000000, 0.0017735000000000 ] - [ 0.0018726700000000, 0.0012598200000000, 0.0006862200000000 ] - [ 0.0018726700000000, -0.0012598200000000, 0.0006862200000000 ] - [ 0.0002118000000000, -0.0003245200000000, 0.0006869000000000 ] - [ 0.0002118000000000, 0.0003245200000000, 0.0006869000000000 ] - [ -0.0007961400000000, 0.0000000000000000, 0.0000737300000000 ] - [ 0.0053802900000000, -0.0016122800000000, 0.0023031700000000 ] - [ 0.0053802900000000, 0.0016122800000000, 0.0023031700000000 ] - [ 0.0008337300000000, 0.0000000000000000, 0.0006824100000000 ] - [ 0.0005130400000000, 0.0000000000000000, 0.0002495100000000 ] - [ 0.0005174800000000, 0.0003414600000000, -0.0000125000000000 ] - [ 0.0005174800000000, -0.0003414600000000, -0.0000125000000000 ] - [ 0.0084972700000000, 0.0000000000000000, -0.0023036300000000 ] - [ 0.0036520400000000, 0.0035754500000000, -0.0006621700000000 ] - [ 0.0036520400000000, -0.0035754500000000, -0.0006621700000000 ] - [ 0.0023781000000000, -0.0004964100000000, -0.0040035000000000 ] - [ 0.0023781000000000, 0.0004964100000000, -0.0040035000000000 ] - [ 0.0007249600000000, 0.0000000000000000, -0.0008317500000000 ] - [ -0.0055459500000000, -0.0053895200000000, -0.0009878800000000 ] - [ -0.0055459500000000, 0.0053895200000000, -0.0009878800000000 ] - [ -0.0024059400000000, 0.0000000000000000, 0.0011307400000000 ] - [ -0.0119841900000000, 0.0000000000000000, 0.0053627900000000 ] - [ -0.0024194800000000, 0.0027001900000000, 0.0014886400000000 ] - [ -0.0024194800000000, -0.0027001900000000, 0.0014886400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005484600000000, -0.1335270300000000, 0.0002707700000000 ] - [ 0.0000724500000000, 0.0288668300000000, 0.0008164600000000 ] - [ -0.0001033000000000, 0.0285514100000000, -0.0005184300000000 ] - [ 0.0001284200000000, -0.0049388500000000, -0.0000340500000000 ] - [ 0.0004710800000000, 0.0021098400000000, 0.0027348300000000 ] - [ -0.0002278600000000, 0.0021323500000000, -0.0026696000000000 ] - [ 0.0106625900000000, -0.0016201300000000, 0.0134594300000000 ] - [ -0.0109744300000000, -0.0016582500000000, -0.0134810900000000 ] - [ -0.0001328000000000, 0.0062089200000000, 0.0000198600000000 ] - [ 0.0006948200000000, -0.0010050400000000, -0.0003012100000000 ] - [ -0.0006592500000000, -0.0010201100000000, 0.0005930500000000 ] - [ 0.0000127400000000, 0.0020378200000000, 0.0001499700000000 ] - [ -0.0000144200000000, -0.0077378500000000, -0.0001444900000000 ] - [ -0.0003272900000000, 0.0038743600000000, 0.0007623100000000 ] - [ 0.0003019000000000, 0.0038800000000000, -0.0010589500000000 ] - [ 0.0001248500000000, -0.0043125300000000, -0.0000232600000000 ] - [ 0.0006691600000000, 0.0021650200000000, -0.0014615900000000 ] - [ -0.0004203400000000, 0.0021667700000000, 0.0014111900000000 ] - [ -0.0034672000000000, -0.0019024100000000, -0.0059375000000000 ] - [ 0.0031963000000000, -0.0019938100000000, 0.0059123900000000 ] - [ -0.0001121900000000, 0.0049636500000000, -0.0000175300000000 ] - [ 0.0000484500000000, -0.0011840100000000, 0.0015602200000000 ] - [ -0.0000287600000000, -0.0011936700000000, -0.0018803500000000 ] - [ 0.0000156600000000, 0.0024071900000000, -0.0001530200000000 ] - [ 0.0017971400000000, -0.0064916200000000, 0.0000527600000000 ] - [ 0.0011984600000000, 0.0029850300000000, -0.0044304200000000 ] - [ 0.0024042000000000, 0.0029964100000000, 0.0044377000000000 ] - [ 0.0107742800000000, -0.0017136400000000, -0.0248388800000000 ] - [ -0.0144483600000000, -0.0018690000000000, 0.0250304200000000 ] - [ -0.0018027800000000, 0.0088876200000000, 0.0000269700000000 ] - [ 0.0017996400000000, -0.0019770200000000, -0.0000250400000000 ] - [ 0.0014813200000000, 0.0009843000000000, 0.0003876500000000 ] - [ 0.0021155200000000, 0.0009940700000000, -0.0004257700000000 ] - [ -0.0231069800000000, -0.0025686300000000, 0.0069594500000000 ] - [ 0.0195859400000000, -0.0025804400000000, -0.0070199700000000 ] - [ -0.0017932700000000, 0.0074256500000000, -0.0000222200000000 ] - [ 0.0002830100000000, 0.0011817600000000, -0.0001133600000000 ] - [ 0.0001799000000000, 0.0012134500000000, -0.0006777000000000 ] - [ 0.0002292300000000, -0.0022045500000000, -0.0004079500000000 ] - [ -0.0002761900000000, 0.0024971800000000, 0.0001928300000000 ] - [ -0.0009433700000000, -0.0012323100000000, 0.0015187000000000 ] - [ 0.0003695500000000, -0.0012359600000000, -0.0011256700000000 ] - [ -0.0000494300000000, 0.0132099900000000, 0.0000273800000000 ] - [ 0.0018402800000000, -0.0044754600000000, 0.0046603800000000 ] - [ -0.0020296400000000, -0.0044599100000000, -0.0048104800000000 ] - [ -0.0007091300000000, 0.0019846900000000, -0.0009606800000000 ] - [ -0.0011654700000000, 0.0020117200000000, 0.0014669100000000 ] - [ -0.0009368200000000, -0.0034734700000000, 0.0002581800000000 ] - [ 0.0019452500000000, 0.0183112800000000, 0.0046490200000000 ] - [ -0.0031540800000000, 0.0195890300000000, -0.0048244500000000 ] - [ -0.0001363100000000, -0.0066140100000000, -0.0000931100000000 ] - [ 0.0001373200000000, 0.0018084200000000, -0.0000825400000000 ] - [ 0.0009464700000000, -0.0008906300000000, 0.0000186900000000 ] - [ -0.0006495700000000, -0.0008985900000000, -0.0001912300000000 ] - [ 0.0008566600000000, 0.0218553500000000, 0.0003101700000000 ] - [ 0.0028006700000000, -0.0066872400000000, -0.0037499700000000 ] - [ -0.0008991300000000, -0.0066969000000000, 0.0042340400000000 ] - [ 0.0024786800000000, 0.0016112600000000, 0.0037354000000000 ] - [ -0.0022900000000000, 0.0016557500000000, -0.0039180300000000 ] - [ 0.0000987800000000, -0.0026799500000000, -0.0000954100000000 ] - [ -0.0043073600000000, 0.0008888700000000, 0.0001490100000000 ] - [ 0.0048757200000000, 0.0008951900000000, 0.0002331400000000 ] - [ 0.0002877200000000, -0.0019904300000000, 0.0001938700000000 ] - [ -0.0002308100000000, 0.0045213200000000, -0.0004051700000000 ] - [ 0.0004731100000000, -0.0021226400000000, 0.0006416500000000 ] - [ -0.0009287800000000, -0.0021307600000000, -0.0014521900000000 ] - [ -0.0010050800000000, 0.0008326100000000, -0.0010332000000000 ] - [ 0.0014628400000000, 0.0008363900000000, 0.0018522800000000 ] - [ 0.0002299100000000, -0.0016529700000000, 0.0004069900000000 ] - [ -0.0002867000000000, 0.0013861600000000, -0.0001907100000000 ] - [ -0.0001219700000000, -0.0006924600000000, -0.0004627700000000 ] - [ -0.0004474100000000, -0.0006972000000000, 0.0000750000000000 ] - [ -0.0000878100000000, 0.0021871000000000, 0.0000929900000000 ] - [ 0.0000870400000000, -0.0009996800000000, -0.0008177500000000 ] - [ -0.0002855800000000, -0.0010153400000000, 0.0009956200000000 ] - [ -0.0004742700000000, 0.0006586400000000, -0.0000322000000000 ] - [ -0.0013926700000000, 0.0006658000000000, -0.0004679000000000 ] - [ -0.0009386200000000, -0.0013216700000000, -0.0002532500000000 ] - [ 0.0031275000000000, 0.0011377500000000, 0.0034962000000000 ] - [ -0.0034284300000000, 0.0011508300000000, -0.0033430200000000 ] - [ -0.0001488900000000, -0.0024811000000000, 0.0000871500000000 ] - [ 0.0001458300000000, 0.0014556600000000, 0.0000930900000000 ] - [ 0.0003621500000000, -0.0007298300000000, 0.0006109800000000 ] - [ -0.0000687000000000, -0.0007333900000000, -0.0004284400000000 ] - [ 0.0009372900000000, 0.0108835600000000, -0.0002565700000000 ] - [ -0.0000086900000000, -0.0051002300000000, 0.0000581900000000 ] - [ 0.0018814900000000, -0.0050929200000000, -0.0005637600000000 ] - [ 0.0019856800000000, 0.0008957000000000, -0.0044984700000000 ] - [ -0.0017879600000000, 0.0008998400000000, 0.0047039100000000 ] - [ 0.0000998800000000, -0.0018677600000000, 0.0000943700000000 ] - [ 0.0087466100000000, 0.0095800500000000, -0.0032045100000000 ] - [ -0.0077285500000000, 0.0105421500000000, 0.0024542200000000 ] - [ 0.0002725700000000, -0.0069335100000000, -0.0001866300000000 ] - [ -0.0002272000000000, 0.0139678700000000, 0.0004244100000000 ] - [ -0.0025190000000000, -0.0037804300000000, -0.0037100100000000 ] - [ 0.0020383100000000, -0.0037673400000000, 0.0044803100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004090400000000, 0.0000000000000000, -0.1290625800000000 ] - [ 0.0032235800000000, -0.0007145400000000, -0.0074990600000000 ] - [ 0.0032235800000000, 0.0007145400000000, -0.0074990600000000 ] - [ -0.0041047600000000, 0.0000000000000000, 0.0252810000000000 ] - [ -0.0003505900000000, 0.0029665900000000, 0.0025278300000000 ] - [ -0.0003505900000000, -0.0029665900000000, 0.0025278300000000 ] - [ 0.0115439000000000, 0.0142694700000000, -0.0032538200000000 ] - [ 0.0115439000000000, -0.0142694700000000, -0.0032538200000000 ] - [ 0.0002448800000000, 0.0000000000000000, -0.0009447900000000 ] - [ 0.0005495500000000, 0.0004397300000000, 0.0063225600000000 ] - [ 0.0005495500000000, -0.0004397300000000, 0.0063225600000000 ] - [ 0.0003206800000000, 0.0000000000000000, 0.0023002900000000 ] - [ -0.0010701700000000, 0.0000000000000000, -0.0071205200000000 ] - [ -0.0008455200000000, 0.0009091000000000, -0.0034967400000000 ] - [ -0.0008455200000000, -0.0009091000000000, -0.0034967400000000 ] - [ 0.0005770000000000, 0.0000000000000000, 0.0024526600000000 ] - [ 0.0002535200000000, -0.0010634100000000, 0.0010448000000000 ] - [ 0.0002535200000000, 0.0010634100000000, 0.0010448000000000 ] - [ 0.0108108200000000, -0.0118721100000000, 0.0016564000000000 ] - [ 0.0108108200000000, 0.0118721100000000, 0.0016564000000000 ] - [ 0.0009125600000000, 0.0000000000000000, -0.0005215500000000 ] - [ -0.0006339900000000, 0.0017100900000000, 0.0052682800000000 ] - [ -0.0006339900000000, -0.0017100900000000, 0.0052682800000000 ] - [ -0.0002776500000000, 0.0000000000000000, 0.0020342500000000 ] - [ -0.0017873900000000, 0.0000000000000000, 0.0347281700000000 ] - [ 0.0009057800000000, -0.0043156300000000, 0.0030084500000000 ] - [ 0.0009057800000000, 0.0043156300000000, 0.0030084500000000 ] - [ -0.0151772200000000, -0.0212583300000000, -0.0000309900000000 ] - [ -0.0151772200000000, 0.0212583300000000, -0.0000309900000000 ] - [ -0.0028516600000000, 0.0000000000000000, -0.0015179300000000 ] - [ 0.0023336500000000, 0.0000000000000000, 0.0044879000000000 ] - [ 0.0023366100000000, 0.0008538900000000, 0.0023354800000000 ] - [ 0.0023366100000000, -0.0008538900000000, 0.0023354800000000 ] - [ -0.0132199300000000, 0.0038780000000000, -0.0008973400000000 ] - [ -0.0132199300000000, -0.0038780000000000, -0.0008973400000000 ] - [ -0.0019925600000000, 0.0000000000000000, -0.0013095100000000 ] - [ -0.0009583300000000, 0.0030490400000000, -0.0055429800000000 ] - [ -0.0009583300000000, -0.0030490400000000, -0.0055429800000000 ] - [ -0.0002789200000000, 0.0000000000000000, -0.0017714100000000 ] - [ 0.0059589800000000, 0.0000000000000000, -0.0047386300000000 ] - [ 0.0007466300000000, 0.0004538800000000, -0.0013286200000000 ] - [ 0.0007466300000000, -0.0004538800000000, -0.0013286200000000 ] - [ 0.0072894300000000, 0.0000000000000000, 0.0163338500000000 ] - [ -0.0003063100000000, 0.0017999900000000, 0.0014229300000000 ] - [ -0.0003063100000000, -0.0017999900000000, 0.0014229300000000 ] - [ -0.0022423700000000, -0.0065815600000000, -0.0051115500000000 ] - [ -0.0022423700000000, 0.0065815600000000, -0.0051115500000000 ] - [ -0.0017873100000000, 0.0000000000000000, -0.0005741700000000 ] - [ 0.0015979700000000, 0.0035181900000000, 0.0176534900000000 ] - [ 0.0015979700000000, -0.0035181900000000, 0.0176534900000000 ] - [ -0.0010425200000000, 0.0000000000000000, 0.0022472400000000 ] - [ -0.0017774400000000, 0.0000000000000000, -0.0102476700000000 ] - [ -0.0000208500000000, 0.0004597400000000, -0.0032514400000000 ] - [ -0.0000208500000000, -0.0004597400000000, -0.0032514400000000 ] - [ 0.0035560600000000, 0.0000000000000000, 0.0141579300000000 ] - [ -0.0008017000000000, -0.0034150100000000, 0.0016086300000000 ] - [ -0.0008017000000000, 0.0034150100000000, 0.0016086300000000 ] - [ 0.0020043000000000, 0.0035732100000000, -0.0050780700000000 ] - [ 0.0020043000000000, -0.0035732100000000, -0.0050780700000000 ] - [ 0.0008786900000000, 0.0000000000000000, -0.0012560500000000 ] - [ 0.0042720500000000, 0.0009197400000000, 0.0023392100000000 ] - [ 0.0042720500000000, -0.0009197400000000, 0.0023392100000000 ] - [ 0.0008714500000000, 0.0000000000000000, 0.0010536500000000 ] - [ -0.0048174100000000, 0.0000000000000000, 0.0026562200000000 ] - [ -0.0015368600000000, 0.0015894300000000, 0.0013510200000000 ] - [ -0.0015368600000000, -0.0015894300000000, 0.0013510200000000 ] - [ -0.0005097800000000, -0.0006967600000000, -0.0013541100000000 ] - [ -0.0005097800000000, 0.0006967600000000, -0.0013541100000000 ] - [ 0.0003296100000000, 0.0000000000000000, -0.0003654000000000 ] - [ -0.0009107300000000, 0.0000000000000000, -0.0022617100000000 ] - [ -0.0006750700000000, -0.0001125500000000, -0.0012824900000000 ] - [ -0.0006750700000000, 0.0001125500000000, -0.0012824900000000 ] - [ -0.0053401000000000, 0.0000000000000000, -0.0006684400000000 ] - [ -0.0019867800000000, -0.0016228700000000, 0.0002138000000000 ] - [ -0.0019867800000000, 0.0016228700000000, 0.0002138000000000 ] - [ -0.0018034500000000, 0.0004862600000000, -0.0022249600000000 ] - [ -0.0018034500000000, -0.0004862600000000, -0.0022249600000000 ] - [ -0.0008585400000000, 0.0000000000000000, -0.0012314100000000 ] - [ 0.0005208500000000, 0.0007203000000000, 0.0053494900000000 ] - [ 0.0005208500000000, -0.0007203000000000, 0.0053494900000000 ] - [ 0.0001788900000000, 0.0000000000000000, 0.0019763600000000 ] - [ 0.0011758600000000, 0.0000000000000000, -0.0027825000000000 ] - [ 0.0005494200000000, 0.0001393200000000, -0.0016101600000000 ] - [ 0.0005494200000000, -0.0001393200000000, -0.0016101600000000 ] - [ 0.0034879300000000, 0.0000000000000000, 0.0011645200000000 ] - [ 0.0020938100000000, 0.0017767800000000, 0.0005178900000000 ] - [ 0.0020938100000000, -0.0017767800000000, 0.0005178900000000 ] - [ 0.0005290600000000, -0.0006986700000000, -0.0024650500000000 ] - [ 0.0005290600000000, 0.0006986700000000, -0.0024650500000000 ] - [ -0.0002472600000000, 0.0000000000000000, -0.0005117900000000 ] - [ 0.0006766700000000, 0.0001007000000000, 0.0127621900000000 ] - [ 0.0006766700000000, -0.0001007000000000, 0.0127621900000000 ] - [ -0.0001511100000000, 0.0000000000000000, 0.0009928600000000 ] - [ -0.0016747900000000, 0.0000000000000000, 0.0088363000000000 ] - [ -0.0003229800000000, -0.0027079900000000, 0.0021363700000000 ] - [ -0.0003229800000000, 0.0027079900000000, 0.0021363700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006211100000000, 0.0000000000000000, 0.1288369300000000 ] - [ -0.0032589800000000, 0.0006206700000000, 0.0077997000000000 ] - [ -0.0032589800000000, -0.0006206700000000, 0.0077997000000000 ] - [ 0.0043489300000000, 0.0000000000000000, -0.0250236100000000 ] - [ 0.0005919200000000, -0.0029498000000000, -0.0024926900000000 ] - [ 0.0005919200000000, 0.0029498000000000, -0.0024926900000000 ] - [ -0.0118751600000000, -0.0143716300000000, 0.0033698600000000 ] - [ -0.0118751600000000, 0.0143716300000000, 0.0033698600000000 ] - [ -0.0004878800000000, 0.0000000000000000, 0.0010027500000000 ] - [ -0.0005421500000000, -0.0004545800000000, -0.0060271200000000 ] - [ -0.0005421500000000, 0.0004545800000000, -0.0060271200000000 ] - [ -0.0002951600000000, 0.0000000000000000, -0.0019993200000000 ] - [ 0.0010387900000000, 0.0000000000000000, 0.0068104200000000 ] - [ 0.0008164600000000, -0.0009120300000000, 0.0031875300000000 ] - [ 0.0008164600000000, 0.0009120300000000, 0.0031875300000000 ] - [ -0.0003399300000000, 0.0000000000000000, -0.0024870900000000 ] - [ -0.0000142200000000, 0.0010659500000000, -0.0010791900000000 ] - [ -0.0000142200000000, -0.0010659500000000, -0.0010791900000000 ] - [ -0.0110073500000000, 0.0118291800000000, -0.0017035300000000 ] - [ -0.0110073500000000, -0.0118291800000000, -0.0017035300000000 ] - [ -0.0011567800000000, 0.0000000000000000, 0.0004661600000000 ] - [ 0.0006847000000000, -0.0017305800000000, -0.0055670000000000 ] - [ 0.0006847000000000, 0.0017305800000000, -0.0055670000000000 ] - [ 0.0003101700000000, 0.0000000000000000, -0.0023325000000000 ] - [ 0.0053521200000000, 0.0000000000000000, -0.0350344400000000 ] - [ 0.0027032100000000, 0.0043488000000000, -0.0029545200000000 ] - [ 0.0027032100000000, -0.0043488000000000, -0.0029545200000000 ] - [ 0.0114825300000000, 0.0211337300000000, -0.0000490200000000 ] - [ 0.0114825300000000, -0.0211337300000000, -0.0000490200000000 ] - [ -0.0007416600000000, 0.0000000000000000, 0.0015385600000000 ] - [ 0.0012633100000000, 0.0000000000000000, -0.0045310200000000 ] - [ 0.0012616600000000, -0.0008502300000000, -0.0023770100000000 ] - [ 0.0012616600000000, 0.0008502300000000, -0.0023770100000000 ] - [ 0.0095831100000000, -0.0038943800000000, 0.0009103300000000 ] - [ 0.0095831100000000, 0.0038943800000000, 0.0009103300000000 ] - [ -0.0016207100000000, 0.0000000000000000, 0.0012812000000000 ] - [ 0.0014061000000000, -0.0030347300000000, 0.0047320200000000 ] - [ 0.0014061000000000, 0.0030347300000000, 0.0047320200000000 ] - [ 0.0007356300000000, 0.0000000000000000, 0.0009648200000000 ] - [ -0.0065636300000000, 0.0000000000000000, 0.0051605400000000 ] - [ -0.0013203300000000, -0.0004582700000000, 0.0017122800000000 ] - [ -0.0013203300000000, 0.0004582700000000, 0.0017122800000000 ] - [ -0.0085587900000000, 0.0000000000000000, -0.0181841900000000 ] - [ 0.0000992600000000, -0.0018032800000000, -0.0016372200000000 ] - [ 0.0000992600000000, 0.0018032800000000, -0.0016372200000000 ] - [ 0.0003882400000000, 0.0066344100000000, 0.0056459000000000 ] - [ 0.0003882400000000, -0.0066344100000000, 0.0056459000000000 ] - [ -0.0000792200000000, 0.0000000000000000, 0.0010731800000000 ] - [ -0.0018966600000000, -0.0034606900000000, -0.0177490800000000 ] - [ -0.0018966600000000, 0.0034606900000000, -0.0177490800000000 ] - [ 0.0007375300000000, 0.0000000000000000, -0.0024259300000000 ] - [ 0.0021037900000000, 0.0000000000000000, 0.0100978600000000 ] - [ 0.0003118700000000, -0.0004708600000000, 0.0030785300000000 ] - [ 0.0003118700000000, 0.0004708600000000, 0.0030785300000000 ] - [ -0.0023819500000000, 0.0000000000000000, -0.0126158200000000 ] - [ 0.0026687500000000, 0.0034245200000000, -0.0010679400000000 ] - [ 0.0026687500000000, -0.0034245200000000, -0.0010679400000000 ] - [ -0.0017717800000000, -0.0035535300000000, 0.0049086300000000 ] - [ -0.0017717800000000, 0.0035535300000000, 0.0049086300000000 ] - [ -0.0006725600000000, 0.0000000000000000, 0.0010872300000000 ] - [ -0.0037074300000000, -0.0009186500000000, -0.0019442200000000 ] - [ -0.0037074300000000, 0.0009186500000000, -0.0019442200000000 ] - [ -0.0003054500000000, 0.0000000000000000, -0.0006638600000000 ] - [ 0.0043879300000000, 0.0000000000000000, -0.0034805600000000 ] - [ 0.0010848900000000, -0.0015983900000000, -0.0021713400000000 ] - [ 0.0010848900000000, 0.0015983900000000, -0.0021713400000000 ] - [ 0.0009759000000000, 0.0006984400000000, 0.0021552900000000 ] - [ 0.0009759000000000, -0.0006984400000000, 0.0021552900000000 ] - [ 0.0001300100000000, 0.0000000000000000, 0.0011702600000000 ] - [ 0.0003500900000000, 0.0000000000000000, 0.0018805000000000 ] - [ 0.0001097300000000, 0.0001081100000000, 0.0008977700000000 ] - [ 0.0001097300000000, -0.0001081100000000, 0.0008977700000000 ] - [ 0.0051275600000000, 0.0000000000000000, 0.0008502700000000 ] - [ 0.0017825200000000, 0.0016199900000000, -0.0000227900000000 ] - [ 0.0017825200000000, -0.0016199900000000, -0.0000227900000000 ] - [ -0.0000735000000000, -0.0004832400000000, 0.0017202400000000 ] - [ -0.0000735000000000, 0.0004832400000000, 0.0017202400000000 ] - [ -0.0010129000000000, 0.0000000000000000, 0.0007270400000000 ] - [ -0.0008093500000000, -0.0007200600000000, -0.0051521300000000 ] - [ -0.0008093500000000, 0.0007200600000000, -0.0051521300000000 ] - [ -0.0004707000000000, 0.0000000000000000, -0.0017901400000000 ] - [ -0.0008901600000000, 0.0000000000000000, 0.0029573300000000 ] - [ -0.0002602100000000, -0.0001428700000000, 0.0017840100000000 ] - [ -0.0002602100000000, 0.0001428700000000, 0.0017840100000000 ] - [ -0.0016084800000000, 0.0000000000000000, -0.0016801000000000 ] - [ -0.0002065400000000, -0.0017655800000000, -0.0010272600000000 ] - [ -0.0002065400000000, 0.0017655800000000, -0.0010272600000000 ] - [ -0.0003286300000000, 0.0007018100000000, 0.0026216500000000 ] - [ -0.0003286300000000, -0.0007018100000000, 0.0026216500000000 ] - [ 0.0004502900000000, 0.0000000000000000, 0.0006826400000000 ] - [ 0.0000535100000000, -0.0003448500000000, -0.0132427400000000 ] - [ 0.0000535100000000, 0.0003448500000000, -0.0132427400000000 ] - [ 0.0007280400000000, 0.0000000000000000, -0.0013879000000000 ] - [ 0.0019006700000000, 0.0000000000000000, -0.0068528300000000 ] - [ -0.0001320900000000, 0.0026949500000000, -0.0013081500000000 ] - [ -0.0001320900000000, -0.0026949500000000, -0.0013081500000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0156658300000000, 0.0000000000000000, -0.0040646100000000 ] - [ -0.0044058500000000, -0.0003510500000000, -0.0003185700000000 ] - [ -0.0044058500000000, 0.0003510500000000, -0.0003185700000000 ] - [ -0.1180928900000000, 0.0000000000000000, 0.0108697800000000 ] - [ -0.0165275200000000, 0.0006877900000000, -0.0018456200000000 ] - [ -0.0165275200000000, -0.0006877900000000, -0.0018456200000000 ] - [ 0.0010287800000000, 0.0006403900000000, 0.0006407300000000 ] - [ 0.0010287800000000, -0.0006403900000000, 0.0006407300000000 ] - [ 0.0003436100000000, 0.0000000000000000, 0.0003585300000000 ] - [ 0.0111146500000000, 0.0107762900000000, -0.0115061800000000 ] - [ 0.0111146500000000, -0.0107762900000000, -0.0115061800000000 ] - [ 0.0005347300000000, 0.0000000000000000, -0.0002149400000000 ] - [ 0.0063352400000000, 0.0000000000000000, -0.0006206100000000 ] - [ 0.0033899200000000, -0.0005427000000000, -0.0002867400000000 ] - [ 0.0033899200000000, 0.0005427000000000, -0.0002867400000000 ] - [ 0.0041756700000000, 0.0000000000000000, 0.0003448700000000 ] - [ 0.0026286200000000, -0.0001976400000000, 0.0003927000000000 ] - [ 0.0026286200000000, 0.0001976400000000, 0.0003927000000000 ] - [ 0.0189173200000000, -0.0149088500000000, -0.0109955400000000 ] - [ 0.0189173200000000, 0.0149088500000000, -0.0109955400000000 ] - [ 0.0008940500000000, 0.0000000000000000, -0.0005437700000000 ] - [ 0.0077094300000000, -0.0033542700000000, 0.0107773200000000 ] - [ 0.0077094300000000, 0.0033542700000000, 0.0107773200000000 ] - [ 0.0003065100000000, 0.0000000000000000, 0.0008806100000000 ] - [ -0.0099253300000000, 0.0000000000000000, -0.0099866200000000 ] - [ -0.0022991800000000, -0.0013744900000000, 0.0002847900000000 ] - [ -0.0022991800000000, 0.0013744900000000, 0.0002847900000000 ] - [ 0.0095323100000000, 0.0156450000000000, 0.0191269800000000 ] - [ 0.0095323100000000, -0.0156450000000000, 0.0191269800000000 ] - [ -0.0004985600000000, 0.0000000000000000, 0.0000540600000000 ] - [ 0.0133179600000000, 0.0000000000000000, 0.0027582900000000 ] - [ 0.0068815400000000, 0.0017257100000000, 0.0008135300000000 ] - [ 0.0068815400000000, -0.0017257100000000, 0.0008135300000000 ] - [ -0.0015480200000000, -0.0009298800000000, -0.0009410500000000 ] - [ -0.0015480200000000, 0.0009298800000000, -0.0009410500000000 ] - [ -0.0019198000000000, 0.0000000000000000, 0.0000407000000000 ] - [ 0.0112560900000000, 0.0068873400000000, -0.0024527100000000 ] - [ 0.0112560900000000, -0.0068873400000000, -0.0024527100000000 ] - [ 0.0022799200000000, 0.0000000000000000, -0.0001034400000000 ] - [ 0.0064118900000000, 0.0000000000000000, -0.0072135900000000 ] - [ 0.0020789800000000, -0.0015188300000000, -0.0020336100000000 ] - [ 0.0020789800000000, 0.0015188300000000, -0.0020336100000000 ] - [ -0.0003169700000000, 0.0000000000000000, 0.0027157000000000 ] - [ 0.0004108100000000, 0.0007170600000000, -0.0000329900000000 ] - [ 0.0004108100000000, -0.0007170600000000, -0.0000329900000000 ] - [ 0.0003492300000000, -0.0033481700000000, 0.0030038900000000 ] - [ 0.0003492300000000, 0.0033481700000000, 0.0030038900000000 ] - [ -0.0008892100000000, 0.0000000000000000, 0.0006865700000000 ] - [ 0.0035931100000000, -0.0019422800000000, -0.0049504000000000 ] - [ 0.0035931100000000, 0.0019422800000000, -0.0049504000000000 ] - [ 0.0005099400000000, 0.0000000000000000, -0.0010450100000000 ] - [ 0.0133183100000000, 0.0000000000000000, 0.0010051100000000 ] - [ 0.0025568400000000, 0.0023735100000000, 0.0012907700000000 ] - [ 0.0025568400000000, -0.0023735100000000, 0.0012907700000000 ] - [ 0.0121683000000000, 0.0000000000000000, -0.0020756400000000 ] - [ 0.0038927500000000, 0.0055363900000000, -0.0016318900000000 ] - [ 0.0038927500000000, -0.0055363900000000, -0.0016318900000000 ] - [ 0.0129477100000000, -0.0000479200000000, -0.0017166300000000 ] - [ 0.0129477100000000, 0.0000479200000000, -0.0017166300000000 ] - [ 0.0025244800000000, 0.0000000000000000, 0.0006220400000000 ] - [ -0.0064646500000000, -0.0004707900000000, -0.0018137900000000 ] - [ -0.0064646500000000, 0.0004707900000000, -0.0018137900000000 ] - [ -0.0014796200000000, 0.0000000000000000, -0.0002531200000000 ] - [ -0.0019476600000000, 0.0000000000000000, -0.0007001400000000 ] - [ -0.0012446300000000, 0.0004801900000000, -0.0004953000000000 ] - [ -0.0012446300000000, -0.0004801900000000, -0.0004953000000000 ] - [ -0.0023610100000000, -0.0004290200000000, 0.0024268200000000 ] - [ -0.0023610100000000, 0.0004290200000000, 0.0024268200000000 ] - [ -0.0005661100000000, 0.0000000000000000, 0.0005837100000000 ] - [ -0.0105011100000000, 0.0000000000000000, 0.0002093000000000 ] - [ -0.0040801700000000, 0.0020973500000000, -0.0005991900000000 ] - [ -0.0040801700000000, -0.0020973500000000, -0.0005991900000000 ] - [ -0.0067240500000000, 0.0000000000000000, -0.0001790700000000 ] - [ -0.0028013200000000, -0.0016447100000000, 0.0004448800000000 ] - [ -0.0028013200000000, 0.0016447100000000, 0.0004448800000000 ] - [ -0.0057518300000000, 0.0004472200000000, -0.0010295900000000 ] - [ -0.0057518300000000, -0.0004472200000000, -0.0010295900000000 ] - [ -0.0012592600000000, 0.0000000000000000, -0.0004865900000000 ] - [ -0.0032573500000000, 0.0006763000000000, 0.0024548100000000 ] - [ -0.0032573500000000, -0.0006763000000000, 0.0024548100000000 ] - [ -0.0010695400000000, 0.0000000000000000, 0.0006436900000000 ] - [ -0.0032699800000000, 0.0000000000000000, -0.0008919800000000 ] - [ -0.0014498500000000, -0.0011489700000000, -0.0005347300000000 ] - [ -0.0014498500000000, 0.0011489700000000, -0.0005347300000000 ] - [ -0.0000055400000000, 0.0000000000000000, 0.0000385500000000 ] - [ 0.0003948500000000, -0.0006402200000000, -0.0001852500000000 ] - [ 0.0003948500000000, 0.0006402200000000, -0.0001852500000000 ] - [ -0.0018344700000000, 0.0002177700000000, -0.0016485300000000 ] - [ -0.0018344700000000, -0.0002177700000000, -0.0016485300000000 ] - [ -0.0006155800000000, 0.0000000000000000, -0.0003003400000000 ] - [ 0.0019337100000000, 0.0008369900000000, 0.0009060200000000 ] - [ 0.0019337100000000, -0.0008369900000000, 0.0009060200000000 ] - [ 0.0012903900000000, 0.0000000000000000, -0.0002376500000000 ] - [ 0.0127607900000000, 0.0000000000000000, 0.0066800500000000 ] - [ 0.0021968400000000, -0.0034141300000000, 0.0026678400000000 ] - [ 0.0021968400000000, 0.0034141300000000, 0.0026678400000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0156177100000000, 0.0000000000000000, 0.0043895600000000 ] - [ 0.0043729700000000, 0.0003478000000000, 0.0006237200000000 ] - [ 0.0043729700000000, -0.0003478000000000, 0.0006237200000000 ] - [ 0.1187456200000000, 0.0000000000000000, -0.0102422000000000 ] - [ 0.0167744300000000, -0.0007297100000000, 0.0018924100000000 ] - [ 0.0167744300000000, 0.0007297100000000, 0.0018924100000000 ] - [ -0.0012663300000000, -0.0006380700000000, -0.0005944900000000 ] - [ -0.0012663300000000, 0.0006380700000000, -0.0005944900000000 ] - [ -0.0005860400000000, 0.0000000000000000, -0.0003123500000000 ] - [ -0.0111018900000000, -0.0108606800000000, 0.0119124700000000 ] - [ -0.0111018900000000, 0.0108606800000000, 0.0119124700000000 ] - [ -0.0005002800000000, 0.0000000000000000, 0.0005176700000000 ] - [ -0.0063472200000000, 0.0000000000000000, 0.0002964300000000 ] - [ -0.0034144200000000, 0.0005467000000000, -0.0000190300000000 ] - [ -0.0034144200000000, -0.0005467000000000, -0.0000190300000000 ] - [ -0.0039225900000000, 0.0000000000000000, -0.0003736500000000 ] - [ -0.0023805300000000, 0.0001998700000000, -0.0004367900000000 ] - [ -0.0023805300000000, -0.0001998700000000, -0.0004367900000000 ] - [ -0.0190374600000000, 0.0147229200000000, 0.0108314500000000 ] - [ -0.0190374600000000, -0.0147229200000000, 0.0108314500000000 ] - [ -0.0011493100000000, 0.0000000000000000, 0.0005027300000000 ] - [ -0.0076816100000000, 0.0033094000000000, -0.0110401200000000 ] - [ -0.0076816100000000, -0.0033094000000000, -0.0110401200000000 ] - [ -0.0002863500000000, 0.0000000000000000, -0.0011884100000000 ] - [ 0.0134933500000000, 0.0000000000000000, 0.0099499200000000 ] - [ 0.0058970000000000, 0.0013671400000000, -0.0002495600000000 ] - [ 0.0058970000000000, -0.0013671400000000, -0.0002495600000000 ] - [ -0.0131454300000000, -0.0157194100000000, -0.0191981600000000 ] - [ -0.0131454300000000, 0.0157194100000000, -0.0191981600000000 ] - [ -0.0030917000000000, 0.0000000000000000, -0.0000135200000000 ] - [ -0.0097223100000000, 0.0000000000000000, -0.0027903500000000 ] - [ -0.0032811200000000, -0.0017100600000000, -0.0008459400000000 ] - [ -0.0032811200000000, 0.0017100600000000, -0.0008459400000000 ] - [ -0.0020585000000000, 0.0009308200000000, 0.0009029800000000 ] - [ -0.0020585000000000, -0.0009308200000000, 0.0009029800000000 ] - [ -0.0016824600000000, 0.0000000000000000, -0.0000780200000000 ] - [ -0.0103916600000000, -0.0073198900000000, 0.0017395900000000 ] - [ -0.0103916600000000, 0.0073198900000000, 0.0017395900000000 ] - [ -0.0018224200000000, 0.0000000000000000, -0.0007074900000000 ] - [ -0.0069378500000000, 0.0000000000000000, 0.0075712200000000 ] - [ -0.0026445500000000, 0.0015173700000000, 0.0024235500000000 ] - [ -0.0026445500000000, -0.0015173700000000, 0.0024235500000000 ] - [ 0.0001142400000000, 0.0000000000000000, -0.0028904700000000 ] - [ -0.0006130900000000, -0.0007158800000000, -0.0001489600000000 ] - [ -0.0006130900000000, 0.0007158800000000, -0.0001489600000000 ] - [ -0.0022240500000000, 0.0033373500000000, -0.0024968400000000 ] - [ -0.0022240500000000, -0.0033373500000000, -0.0024968400000000 ] - [ -0.0009854100000000, 0.0000000000000000, -0.0001818000000000 ] - [ -0.0038830100000000, 0.0019339700000000, 0.0047695500000000 ] - [ -0.0038830100000000, -0.0019339700000000, 0.0047695500000000 ] - [ -0.0008029600000000, 0.0000000000000000, 0.0008658600000000 ] - [ -0.0133867000000000, 0.0000000000000000, -0.0006854500000000 ] - [ -0.0022702200000000, -0.0023762700000000, -0.0014706200000000 ] - [ -0.0022702200000000, 0.0023762700000000, -0.0014706200000000 ] - [ -0.0107766400000000, 0.0000000000000000, 0.0021091800000000 ] - [ -0.0020156400000000, -0.0055324100000000, 0.0021312400000000 ] - [ -0.0020156400000000, 0.0055324100000000, 0.0021312400000000 ] - [ -0.0132201500000000, -0.0005060500000000, 0.0015021200000000 ] - [ -0.0132201500000000, 0.0005060500000000, 0.0015021200000000 ] - [ -0.0023256100000000, 0.0000000000000000, -0.0008039200000000 ] - [ 0.0070260500000000, 0.0004736300000000, 0.0022067500000000 ] - [ 0.0070260500000000, -0.0004736300000000, 0.0022067500000000 ] - [ 0.0020438100000000, 0.0000000000000000, 0.0006405800000000 ] - [ 0.0014813100000000, 0.0000000000000000, -0.0001092700000000 ] - [ 0.0007843700000000, -0.0004805000000000, -0.0003139100000000 ] - [ 0.0007843700000000, 0.0004805000000000, -0.0003139100000000 ] - [ 0.0028127700000000, 0.0004319700000000, -0.0016229300000000 ] - [ 0.0028127700000000, -0.0004319700000000, -0.0016229300000000 ] - [ 0.0010217700000000, 0.0000000000000000, 0.0002258600000000 ] - [ 0.0099816900000000, 0.0000000000000000, -0.0006350100000000 ] - [ 0.0035023600000000, -0.0020992700000000, 0.0002094400000000 ] - [ 0.0035023600000000, 0.0020992700000000, 0.0002094400000000 ] - [ 0.0064899800000000, 0.0000000000000000, 0.0003845100000000 ] - [ 0.0025982600000000, 0.0016361200000000, -0.0002604500000000 ] - [ 0.0025982600000000, -0.0016361200000000, -0.0002604500000000 ] - [ 0.0038794100000000, -0.0004253400000000, 0.0005171700000000 ] - [ 0.0038794100000000, 0.0004253400000000, 0.0005171700000000 ] - [ -0.0006073800000000, 0.0000000000000000, -0.0000203600000000 ] - [ 0.0029635100000000, -0.0006718700000000, -0.0022658400000000 ] - [ 0.0029635100000000, 0.0006718700000000, -0.0022658400000000 ] - [ 0.0007779800000000, 0.0000000000000000, -0.0004649700000000 ] - [ 0.0035617100000000, 0.0000000000000000, 0.0010446800000000 ] - [ 0.0017463600000000, 0.0011444200000000, 0.0007098500000000 ] - [ 0.0017463600000000, -0.0011444200000000, 0.0007098500000000 ] - [ 0.0018814800000000, 0.0000000000000000, -0.0005434000000000 ] - [ 0.0014777200000000, 0.0006381800000000, -0.0003189000000000 ] - [ 0.0014777200000000, -0.0006381800000000, -0.0003189000000000 ] - [ 0.0020369400000000, -0.0002154900000000, 0.0018290500000000 ] - [ 0.0020369400000000, 0.0002154900000000, 0.0018290500000000 ] - [ 0.0008174100000000, 0.0000000000000000, 0.0004829700000000 ] - [ -0.0013605900000000, -0.0008396900000000, -0.0012965700000000 ] - [ -0.0013605900000000, 0.0008396900000000, -0.0012965700000000 ] - [ -0.0007173700000000, 0.0000000000000000, -0.0001516500000000 ] - [ -0.0128534200000000, 0.0000000000000000, -0.0063139300000000 ] - [ -0.0026439300000000, 0.0034074500000000, -0.0018596900000000 ] - [ -0.0026439300000000, -0.0034074500000000, -0.0018596900000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000149000000000, -0.0049387900000000, 0.0002020300000000 ] - [ 0.0001745700000000, 0.0021119500000000, -0.0028158700000000 ] - [ -0.0002087700000000, 0.0021302500000000, 0.0031006100000000 ] - [ 0.0003019900000000, -0.1228630400000000, 0.0000417000000000 ] - [ -0.0005840200000000, 0.0298124900000000, -0.0009218800000000 ] - [ 0.0008335800000000, 0.0294747500000000, 0.0009598500000000 ] - [ 0.0005198700000000, -0.0010431600000000, 0.0005658100000000 ] - [ -0.0007569600000000, -0.0010552300000000, -0.0005123800000000 ] - [ -0.0001251500000000, 0.0021187900000000, 0.0000237100000000 ] - [ 0.0107325200000000, -0.0016169800000000, -0.0141328600000000 ] - [ -0.0107661000000000, -0.0016614600000000, 0.0145079100000000 ] - [ 0.0000051900000000, 0.0062087900000000, 0.0001536200000000 ] - [ -0.0000116100000000, -0.0043125100000000, -0.0001486700000000 ] - [ -0.0003773100000000, 0.0021615900000000, -0.0012172200000000 ] - [ 0.0003498800000000, 0.0021702200000000, 0.0009120500000000 ] - [ 0.0001237400000000, -0.0029342400000000, -0.0000201500000000 ] - [ 0.0003219700000000, 0.0014717200000000, 0.0007106000000000 ] - [ -0.0000755000000000, 0.0014734500000000, -0.0007546100000000 ] - [ -0.0149047900000000, -0.0005629200000000, 0.0130015000000000 ] - [ 0.0147264500000000, -0.0006365300000000, -0.0131213300000000 ] - [ -0.0001122500000000, 0.0063039200000000, -0.0000223100000000 ] - [ -0.0091387700000000, -0.0019381400000000, -0.0119824600000000 ] - [ 0.0091954000000000, -0.0019579700000000, 0.0117186500000000 ] - [ 0.0000197400000000, 0.0049634800000000, -0.0001489000000000 ] - [ 0.0017995700000000, -0.0058642800000000, -0.0000207900000000 ] - [ 0.0008991100000000, 0.0024751700000000, 0.0041402600000000 ] - [ 0.0026981000000000, 0.0024890200000000, -0.0040723000000000 ] - [ 0.0114298600000000, -0.0017365600000000, 0.0247005000000000 ] - [ -0.0151092200000000, -0.0018791400000000, -0.0248011500000000 ] - [ -0.0018027600000000, 0.0088402400000000, 0.0000115600000000 ] - [ 0.0017996300000000, -0.0070220500000000, -0.0000247300000000 ] - [ 0.0015637600000000, 0.0035005400000000, -0.0002431000000000 ] - [ 0.0020297900000000, 0.0035035800000000, 0.0002046400000000 ] - [ -0.0016043200000000, -0.0010124900000000, 0.0000925000000000 ] - [ -0.0020082600000000, -0.0010243600000000, -0.0001188800000000 ] - [ -0.0017972600000000, 0.0019937200000000, -0.0000191600000000 ] - [ 0.0054085000000000, 0.0078005600000000, 0.0013070700000000 ] - [ -0.0043778000000000, 0.0087939100000000, -0.0019138800000000 ] - [ 0.0002178500000000, -0.0082137700000000, -0.0004084000000000 ] - [ -0.0002703200000000, 0.0056943000000000, 0.0001997700000000 ] - [ -0.0002387200000000, -0.0024288600000000, -0.0016872600000000 ] - [ -0.0003335000000000, -0.0024281300000000, 0.0020693000000000 ] - [ -0.0001101700000000, 0.0017774200000000, -0.0000961500000000 ] - [ 0.0006666300000000, -0.0008641900000000, -0.0002260400000000 ] - [ -0.0008635300000000, -0.0008719100000000, 0.0000386400000000 ] - [ -0.0004834300000000, 0.0021313900000000, 0.0013507400000000 ] - [ -0.0013904000000000, 0.0021626300000000, -0.0008445700000000 ] - [ -0.0009368700000000, -0.0036845000000000, 0.0002476400000000 ] - [ 0.0021055300000000, 0.0016921400000000, -0.0038043500000000 ] - [ -0.0024057800000000, 0.0017353700000000, 0.0036246900000000 ] - [ -0.0001477600000000, -0.0028512800000000, -0.0000854000000000 ] - [ 0.0001803700000000, 0.0132726100000000, -0.0001750400000000 ] - [ 0.0017923300000000, -0.0042243500000000, -0.0045654600000000 ] - [ -0.0014858400000000, -0.0042104400000000, 0.0043558000000000 ] - [ 0.0008752700000000, 0.0205965000000000, 0.0002100900000000 ] - [ 0.0027395500000000, -0.0061628100000000, 0.0042261300000000 ] - [ -0.0008393600000000, -0.0061725400000000, -0.0036976600000000 ] - [ -0.0039497900000000, 0.0118127300000000, -0.0046585800000000 ] - [ 0.0034542300000000, 0.0128243300000000, 0.0044678200000000 ] - [ 0.0001088400000000, -0.0065481400000000, -0.0000872500000000 ] - [ -0.0043322100000000, 0.0006832100000000, -0.0013977800000000 ] - [ 0.0049031300000000, 0.0006922400000000, 0.0017849300000000 ] - [ 0.0002881600000000, -0.0014938900000000, 0.0001955200000000 ] - [ -0.0002306600000000, 0.0016007600000000, -0.0004080400000000 ] - [ -0.0003426200000000, -0.0007972400000000, -0.0001272600000000 ] - [ -0.0001157000000000, -0.0008018100000000, -0.0006837000000000 ] - [ -0.0012954700000000, 0.0006931100000000, 0.0022590800000000 ] - [ 0.0017549500000000, 0.0006970700000000, -0.0014573900000000 ] - [ 0.0002307200000000, -0.0013857800000000, 0.0004028500000000 ] - [ -0.0002856000000000, 0.0053826300000000, -0.0001967000000000 ] - [ 0.0012841900000000, -0.0026147300000000, -0.0011464200000000 ] - [ -0.0018510400000000, -0.0026233300000000, 0.0007597600000000 ] - [ -0.0000919000000000, 0.0036551200000000, 0.0000956900000000 ] - [ -0.0006719200000000, -0.0017383600000000, 0.0006475100000000 ] - [ 0.0004699400000000, -0.0017484100000000, -0.0004637800000000 ] - [ 0.0046940400000000, 0.0017204300000000, -0.0001317700000000 ] - [ -0.0065801100000000, 0.0017176400000000, -0.0003699800000000 ] - [ -0.0009386300000000, -0.0032999400000000, -0.0002532200000000 ] - [ 0.0008262900000000, 0.0007515200000000, -0.0020242000000000 ] - [ -0.0011171300000000, 0.0007603900000000, 0.0022066400000000 ] - [ -0.0001489900000000, -0.0015098700000000, 0.0000912100000000 ] - [ 0.0001452700000000, 0.0037129100000000, 0.0000893400000000 ] - [ -0.0005738300000000, -0.0018432900000000, -0.0005430600000000 ] - [ 0.0008663600000000, -0.0018450400000000, 0.0007210100000000 ] - [ 0.0009373500000000, 0.0018562600000000, -0.0002544700000000 ] - [ 0.0012480100000000, -0.0009275200000000, -0.0002269600000000 ] - [ 0.0006255500000000, -0.0009339700000000, -0.0002793300000000 ] - [ 0.0013880200000000, 0.0006656000000000, 0.0023950500000000 ] - [ -0.0011867800000000, 0.0006705200000000, -0.0022237500000000 ] - [ 0.0000992500000000, -0.0013132000000000, 0.0000893200000000 ] - [ 0.0004968000000000, 0.0009473000000000, -0.0003159700000000 ] - [ 0.0000809700000000, 0.0009684900000000, -0.0000825800000000 ] - [ 0.0002842500000000, -0.0017855100000000, -0.0001926400000000 ] - [ -0.0002255600000000, 0.0176779500000000, 0.0004078400000000 ] - [ -0.0020231100000000, -0.0044912400000000, 0.0041465100000000 ] - [ 0.0015454000000000, -0.0044768600000000, -0.0033097000000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0037845200000000, 0.0000000000000000, 0.0251981500000000 ] - [ -0.0000927300000000, -0.0026942300000000, 0.0026682100000000 ] - [ -0.0000927300000000, 0.0026942300000000, 0.0026682100000000 ] - [ 0.0112183500000000, 0.0000000000000000, -0.1178391700000000 ] - [ -0.0017385300000000, 0.0008949200000000, -0.0058291300000000 ] - [ -0.0017385300000000, -0.0008949200000000, -0.0058291300000000 ] - [ -0.0007518200000000, -0.0005457700000000, 0.0057102700000000 ] - [ -0.0007518200000000, 0.0005457700000000, 0.0057102700000000 ] - [ -0.0004601800000000, 0.0000000000000000, 0.0018177500000000 ] - [ -0.0113825800000000, -0.0135145200000000, -0.0031943800000000 ] - [ -0.0113825800000000, 0.0135145200000000, -0.0031943800000000 ] - [ -0.0006428900000000, 0.0000000000000000, -0.0008292100000000 ] - [ 0.0008069200000000, 0.0000000000000000, 0.0023232900000000 ] - [ 0.0003913500000000, -0.0014358200000000, 0.0009146200000000 ] - [ 0.0003913500000000, 0.0014358200000000, 0.0009146200000000 ] - [ -0.0002355100000000, 0.0000000000000000, 0.0023274900000000 ] - [ -0.0002931400000000, 0.0007364600000000, 0.0012291300000000 ] - [ -0.0002931400000000, -0.0007364600000000, 0.0012291300000000 ] - [ -0.0110314100000000, 0.0130426600000000, -0.0068403000000000 ] - [ -0.0110314100000000, -0.0130426600000000, -0.0068403000000000 ] - [ -0.0006498800000000, 0.0000000000000000, -0.0014361600000000 ] - [ 0.0076317000000000, -0.0059531000000000, 0.0014930100000000 ] - [ 0.0076317000000000, 0.0059531000000000, 0.0014930100000000 ] - [ 0.0008099600000000, 0.0000000000000000, -0.0006542400000000 ] - [ 0.0008732100000000, 0.0000000000000000, 0.0333301700000000 ] - [ 0.0024426700000000, 0.0042371000000000, 0.0023070700000000 ] - [ 0.0024426700000000, -0.0042371000000000, 0.0023070700000000 ] - [ 0.0101689900000000, 0.0200644800000000, 0.0007773200000000 ] - [ 0.0101689900000000, -0.0200644800000000, 0.0007773200000000 ] - [ -0.0010952300000000, 0.0000000000000000, -0.0011389000000000 ] - [ 0.0004445700000000, 0.0000000000000000, -0.0058396900000000 ] - [ 0.0012341200000000, 0.0002055300000000, -0.0027709200000000 ] - [ 0.0012341200000000, -0.0002055300000000, -0.0027709200000000 ] - [ -0.0032606600000000, 0.0002368900000000, 0.0050836100000000 ] - [ -0.0032606600000000, -0.0002368900000000, 0.0050836100000000 ] - [ -0.0020836500000000, 0.0000000000000000, 0.0018112700000000 ] - [ 0.0004159400000000, -0.0007717100000000, 0.0156670200000000 ] - [ 0.0004159400000000, 0.0007717100000000, 0.0156670200000000 ] - [ 0.0002507500000000, 0.0000000000000000, 0.0010497100000000 ] - [ -0.0064936500000000, 0.0000000000000000, -0.0064664100000000 ] - [ -0.0009424100000000, -0.0011025600000000, -0.0001063800000000 ] - [ -0.0009424100000000, 0.0011025600000000, -0.0001063800000000 ] - [ 0.0016435900000000, 0.0000000000000000, -0.0108334900000000 ] - [ -0.0000296400000000, -0.0004050000000000, -0.0032554800000000 ] - [ -0.0000296400000000, 0.0004050000000000, -0.0032554800000000 ] - [ 0.0003719200000000, 0.0069652900000000, -0.0046757600000000 ] - [ 0.0003719200000000, -0.0069652900000000, -0.0046757600000000 ] - [ 0.0000756500000000, 0.0000000000000000, -0.0005245900000000 ] - [ -0.0018223200000000, -0.0037146800000000, -0.0048303500000000 ] - [ -0.0018223200000000, 0.0037146800000000, -0.0048303500000000 ] - [ -0.0006598300000000, 0.0000000000000000, -0.0012607000000000 ] - [ -0.0055474900000000, 0.0000000000000000, 0.0132229900000000 ] - [ 0.0000082500000000, -0.0017554100000000, 0.0014424900000000 ] - [ 0.0000082500000000, 0.0017554100000000, 0.0014424900000000 ] - [ -0.0032480800000000, 0.0000000000000000, 0.0120882400000000 ] - [ 0.0025465000000000, 0.0032288000000000, 0.0015823900000000 ] - [ 0.0025465000000000, -0.0032288000000000, 0.0015823900000000 ] - [ -0.0003830300000000, -0.0015001500000000, 0.0171842200000000 ] - [ -0.0003830300000000, 0.0015001500000000, 0.0171842200000000 ] - [ 0.0006177500000000, 0.0000000000000000, 0.0021590500000000 ] - [ -0.0025628300000000, -0.0011111000000000, -0.0008421000000000 ] - [ -0.0025628300000000, 0.0011111000000000, -0.0008421000000000 ] - [ 0.0001223100000000, 0.0000000000000000, 0.0001902600000000 ] - [ 0.0001846700000000, 0.0000000000000000, -0.0028057700000000 ] - [ 0.0000269500000000, -0.0000251700000000, -0.0018140500000000 ] - [ 0.0000269500000000, 0.0000251700000000, -0.0018140500000000 ] - [ 0.0014824900000000, 0.0005929900000000, -0.0013682700000000 ] - [ 0.0014824900000000, -0.0005929900000000, -0.0013682700000000 ] - [ 0.0004106600000000, 0.0000000000000000, -0.0001393800000000 ] - [ 0.0045942200000000, 0.0000000000000000, 0.0034722500000000 ] - [ 0.0010291300000000, -0.0012188500000000, 0.0014890100000000 ] - [ 0.0010291300000000, 0.0012188500000000, 0.0014890100000000 ] - [ 0.0042480400000000, 0.0000000000000000, 0.0036283000000000 ] - [ 0.0012457900000000, 0.0012294000000000, 0.0015982900000000 ] - [ 0.0012457900000000, -0.0012294000000000, 0.0015982900000000 ] - [ -0.0014915300000000, 0.0002301200000000, 0.0019847400000000 ] - [ -0.0014915300000000, -0.0002301200000000, 0.0019847400000000 ] - [ -0.0007353700000000, 0.0000000000000000, 0.0008560200000000 ] - [ 0.0002192800000000, -0.0010133800000000, -0.0010244800000000 ] - [ 0.0002192800000000, 0.0010133800000000, -0.0010244800000000 ] - [ -0.0005447400000000, 0.0000000000000000, -0.0003307300000000 ] - [ -0.0024290500000000, 0.0000000000000000, 0.0007670500000000 ] - [ -0.0009110600000000, -0.0007131500000000, 0.0004366500000000 ] - [ -0.0009110600000000, 0.0007131500000000, 0.0004366500000000 ] - [ 0.0011807200000000, 0.0000000000000000, -0.0021330700000000 ] - [ 0.0011824200000000, 0.0003520100000000, -0.0013080200000000 ] - [ 0.0011824200000000, -0.0003520100000000, -0.0013080200000000 ] - [ -0.0003129100000000, 0.0005739800000000, -0.0023040900000000 ] - [ -0.0003129100000000, -0.0005739800000000, -0.0023040900000000 ] - [ 0.0003006600000000, 0.0000000000000000, -0.0009983400000000 ] - [ 0.0018302500000000, -0.0019081000000000, -0.0039106600000000 ] - [ 0.0018302500000000, 0.0019081000000000, -0.0039106600000000 ] - [ 0.0007078600000000, 0.0000000000000000, -0.0011407100000000 ] - [ 0.0020262600000000, 0.0000000000000000, 0.0111077900000000 ] - [ 0.0000413300000000, 0.0019848100000000, 0.0020167200000000 ] - [ 0.0000413300000000, -0.0019848100000000, 0.0020167200000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0038139400000000, 0.0000000000000000, -0.0251065300000000 ] - [ 0.0000655800000000, 0.0027102500000000, -0.0023522200000000 ] - [ 0.0000655800000000, -0.0027102500000000, -0.0023522200000000 ] - [ -0.0099097400000000, 0.0000000000000000, 0.1188745200000000 ] - [ 0.0019994300000000, -0.0009868600000000, 0.0058748100000000 ] - [ 0.0019994300000000, 0.0009868600000000, 0.0058748100000000 ] - [ 0.0004833100000000, 0.0005325400000000, -0.0056562500000000 ] - [ 0.0004833100000000, -0.0005325400000000, -0.0056562500000000 ] - [ 0.0002106400000000, 0.0000000000000000, -0.0017692300000000 ] - [ 0.0113302600000000, 0.0134260000000000, 0.0034295500000000 ] - [ 0.0113302600000000, -0.0134260000000000, 0.0034295500000000 ] - [ 0.0006724900000000, 0.0000000000000000, 0.0011184800000000 ] - [ -0.0008369200000000, 0.0000000000000000, -0.0026165600000000 ] - [ -0.0004214100000000, 0.0014370200000000, -0.0012094400000000 ] - [ -0.0004214100000000, -0.0014370200000000, -0.0012094400000000 ] - [ 0.0004832500000000, 0.0000000000000000, -0.0023773700000000 ] - [ 0.0005365300000000, -0.0007285200000000, -0.0012813100000000 ] - [ 0.0005365300000000, 0.0007285200000000, -0.0012813100000000 ] - [ 0.0107953100000000, -0.0130803300000000, 0.0068808200000000 ] - [ 0.0107953100000000, 0.0130803300000000, 0.0068808200000000 ] - [ 0.0003965500000000, 0.0000000000000000, 0.0014035700000000 ] - [ -0.0075774400000000, 0.0058969400000000, -0.0018669400000000 ] - [ -0.0075774400000000, -0.0058969400000000, -0.0018669400000000 ] - [ -0.0007847600000000, 0.0000000000000000, 0.0003331700000000 ] - [ 0.0026260800000000, 0.0000000000000000, -0.0329418300000000 ] - [ 0.0011679800000000, -0.0042013600000000, -0.0022853900000000 ] - [ 0.0011679800000000, 0.0042013600000000, -0.0022853900000000 ] - [ -0.0138584200000000, -0.0201749300000000, -0.0006690000000000 ] - [ -0.0138584200000000, 0.0201749300000000, -0.0006690000000000 ] - [ -0.0024965000000000, 0.0000000000000000, 0.0011933700000000 ] - [ 0.0031408500000000, 0.0000000000000000, 0.0057949500000000 ] - [ 0.0023563100000000, -0.0002128400000000, 0.0027312400000000 ] - [ 0.0023563100000000, 0.0002128400000000, 0.0027312400000000 ] - [ -0.0003222300000000, -0.0002426400000000, -0.0051050400000000 ] - [ -0.0003222300000000, 0.0002426400000000, -0.0051050400000000 ] - [ -0.0015140000000000, 0.0000000000000000, -0.0018454200000000 ] - [ 0.0001042300000000, 0.0006770600000000, -0.0164956800000000 ] - [ 0.0001042300000000, -0.0006770600000000, -0.0164956800000000 ] - [ 0.0002170400000000, 0.0000000000000000, -0.0018532700000000 ] - [ 0.0058382800000000, 0.0000000000000000, 0.0067429400000000 ] - [ 0.0003635500000000, 0.0010987200000000, 0.0005081400000000 ] - [ 0.0003635500000000, -0.0010987200000000, 0.0005081400000000 ] - [ -0.0018146700000000, 0.0000000000000000, 0.0106214900000000 ] - [ -0.0001733100000000, 0.0003948600000000, 0.0030677100000000 ] - [ -0.0001733100000000, -0.0003948600000000, 0.0030677100000000 ] - [ -0.0022245100000000, -0.0069101800000000, 0.0051560700000000 ] - [ -0.0022245100000000, 0.0069101800000000, 0.0051560700000000 ] - [ -0.0019422400000000, 0.0000000000000000, 0.0010351700000000 ] - [ 0.0015588500000000, 0.0037330000000000, 0.0046452700000000 ] - [ 0.0015588500000000, -0.0037330000000000, 0.0046452700000000 ] - [ 0.0003708600000000, 0.0000000000000000, 0.0010722400000000 ] - [ 0.0049279200000000, 0.0000000000000000, -0.0120313000000000 ] - [ 0.0002792700000000, 0.0017504600000000, -0.0015927800000000 ] - [ 0.0002792700000000, -0.0017504600000000, -0.0015927800000000 ] - [ 0.0044466200000000, 0.0000000000000000, -0.0126195100000000 ] - [ -0.0006818400000000, -0.0032276800000000, -0.0011032300000000 ] - [ -0.0006818400000000, 0.0032276800000000, -0.0011032300000000 ] - [ 0.0005973200000000, 0.0015927700000000, -0.0174189200000000 ] - [ 0.0005973200000000, -0.0015927700000000, -0.0174189200000000 ] - [ -0.0004331300000000, 0.0000000000000000, -0.0023419000000000 ] - [ 0.0031269400000000, 0.0011098400000000, 0.0012297000000000 ] - [ 0.0031269400000000, -0.0011098400000000, 0.0012297000000000 ] - [ 0.0004433500000000, 0.0000000000000000, 0.0001947500000000 ] - [ -0.0006333900000000, 0.0000000000000000, 0.0019904200000000 ] - [ -0.0004793300000000, 0.0000205500000000, 0.0010011100000000 ] - [ -0.0004793300000000, -0.0000205500000000, 0.0010011100000000 ] - [ -0.0010188600000000, -0.0005916900000000, 0.0021849600000000 ] - [ -0.0010188600000000, 0.0005916900000000, 0.0021849600000000 ] - [ 0.0000469400000000, 0.0000000000000000, 0.0009538200000000 ] - [ -0.0051413000000000, 0.0000000000000000, -0.0038372700000000 ] - [ -0.0015955000000000, 0.0012151800000000, -0.0018662900000000 ] - [ -0.0015955000000000, -0.0012151800000000, -0.0018662900000000 ] - [ -0.0044566600000000, 0.0000000000000000, -0.0034534600000000 ] - [ -0.0014458400000000, -0.0012314800000000, -0.0014209500000000 ] - [ -0.0014458400000000, 0.0012314800000000, -0.0014209500000000 ] - [ -0.0003614400000000, -0.0002284800000000, -0.0024877300000000 ] - [ -0.0003614400000000, 0.0002284800000000, -0.0024877300000000 ] - [ -0.0011349300000000, 0.0000000000000000, -0.0013606600000000 ] - [ -0.0005078300000000, 0.0010118000000000, 0.0011882700000000 ] - [ -0.0005078300000000, -0.0010118000000000, 0.0011882700000000 ] - [ 0.0002527800000000, 0.0000000000000000, 0.0005026400000000 ] - [ 0.0027146000000000, 0.0000000000000000, -0.0005737600000000 ] - [ 0.0012047400000000, 0.0007115500000000, -0.0002506700000000 ] - [ 0.0012047400000000, -0.0007115500000000, -0.0002506700000000 ] - [ 0.0006903700000000, 0.0000000000000000, 0.0016209700000000 ] - [ 0.0006889200000000, -0.0003551800000000, 0.0008005300000000 ] - [ 0.0006889200000000, 0.0003551800000000, 0.0008005300000000 ] - [ 0.0005098900000000, -0.0005666300000000, 0.0024933600000000 ] - [ 0.0005098900000000, 0.0005666300000000, 0.0024933600000000 ] - [ -0.0000973500000000, 0.0000000000000000, 0.0011845200000000 ] - [ -0.0012736600000000, 0.0019188700000000, 0.0035197000000000 ] - [ -0.0012736600000000, -0.0019188700000000, 0.0035197000000000 ] - [ -0.0001398800000000, 0.0000000000000000, 0.0007499100000000 ] - [ -0.0017795800000000, 0.0000000000000000, -0.0114904000000000 ] - [ -0.0005016200000000, -0.0019894500000000, -0.0012335900000000 ] - [ -0.0005016200000000, 0.0019894500000000, -0.0012335900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0098340600000000, 0.0000000000000000, -0.0035034400000000 ] - [ -0.0037216400000000, 0.0006010300000000, -0.0007551800000000 ] - [ -0.0037216400000000, -0.0006010300000000, -0.0007551800000000 ] - [ -0.0116549000000000, 0.0000000000000000, -0.0008299000000000 ] - [ -0.0039981200000000, 0.0009026500000000, 0.0006666500000000 ] - [ -0.0039981200000000, -0.0009026500000000, 0.0006666500000000 ] - [ 0.0112763900000000, 0.0132610200000000, -0.0119305900000000 ] - [ 0.0112763900000000, -0.0132610200000000, -0.0119305900000000 ] - [ 0.0011933400000000, 0.0000000000000000, -0.0006815300000000 ] - [ 0.0114919200000000, 0.0125600700000000, 0.0134233100000000 ] - [ 0.0114919200000000, -0.0125600700000000, 0.0134233100000000 ] - [ 0.0017311100000000, 0.0000000000000000, 0.0012114600000000 ] - [ 0.0035679600000000, 0.0000000000000000, -0.0006826200000000 ] - [ 0.0021976400000000, 0.0003189700000000, -0.0006887600000000 ] - [ 0.0021976400000000, -0.0003189700000000, -0.0006887600000000 ] - [ 0.0116756000000000, 0.0000000000000000, 0.0013470800000000 ] - [ 0.0052182200000000, 0.0002565500000000, 0.0005466500000000 ] - [ 0.0052182200000000, -0.0002565500000000, 0.0005466500000000 ] - [ 0.0001256900000000, 0.0002030900000000, -0.0015003100000000 ] - [ 0.0001256900000000, -0.0002030900000000, -0.0015003100000000 ] - [ -0.0002471000000000, 0.0000000000000000, -0.0003082600000000 ] - [ 0.0190798100000000, -0.0214985100000000, -0.0116373500000000 ] - [ 0.0190798100000000, 0.0214985100000000, -0.0116373500000000 ] - [ -0.0001719100000000, 0.0000000000000000, -0.0003378900000000 ] - [ -0.4160337300000000, 0.0000000000000000, 0.0345391000000000 ] - [ -0.0068845700000000, -0.0058082900000000, 0.0014200000000000 ] - [ -0.0068845700000000, 0.0058082900000000, 0.0014200000000000 ] - [ -0.0005189400000000, 0.0007425300000000, -0.0002112900000000 ] - [ -0.0005189400000000, -0.0007425300000000, -0.0002112900000000 ] - [ -0.0013528300000000, 0.0000000000000000, -0.0000195200000000 ] - [ 0.0070510200000000, 0.0000000000000000, -0.0031457300000000 ] - [ 0.0049655300000000, 0.0011927600000000, -0.0010034600000000 ] - [ 0.0049655300000000, -0.0011927600000000, -0.0010034600000000 ] - [ 0.0028275300000000, -0.0047466800000000, 0.0071765300000000 ] - [ 0.0028275300000000, 0.0047466800000000, 0.0071765300000000 ] - [ -0.0022351300000000, 0.0000000000000000, 0.0005714700000000 ] - [ 0.0028158700000000, 0.0026245100000000, 0.0059672400000000 ] - [ 0.0028158700000000, -0.0026245100000000, 0.0059672400000000 ] - [ 0.0012045300000000, 0.0000000000000000, -0.0000168300000000 ] - [ 0.1889888800000000, 0.0000000000000000, -0.0378128900000000 ] - [ 0.0050610900000000, -0.0052630900000000, -0.0010978100000000 ] - [ 0.0050610900000000, 0.0052630900000000, -0.0010978100000000 ] - [ 0.0420883600000000, 0.0000000000000000, -0.0287417500000000 ] - [ 0.0005611800000000, 0.0025875800000000, 0.0024294100000000 ] - [ 0.0005611800000000, -0.0025875800000000, 0.0024294100000000 ] - [ 0.0432409600000000, 0.0394479000000000, -0.0014337200000000 ] - [ 0.0432409600000000, -0.0394479000000000, -0.0014337200000000 ] - [ -0.0037630300000000, 0.0000000000000000, 0.0001972700000000 ] - [ 0.0009355100000000, -0.0016333500000000, 0.0028319700000000 ] - [ 0.0009355100000000, 0.0016333500000000, 0.0028319700000000 ] - [ 0.0005306200000000, 0.0000000000000000, 0.0006993400000000 ] - [ 0.0573942800000000, 0.0000000000000000, 0.0497609800000000 ] - [ 0.0006512200000000, 0.0029022400000000, -0.0028766600000000 ] - [ 0.0006512200000000, -0.0029022400000000, -0.0028766600000000 ] - [ 0.0009056300000000, 0.0000000000000000, 0.0005729600000000 ] - [ 0.0014851800000000, 0.0008006100000000, 0.0003919800000000 ] - [ 0.0014851800000000, -0.0008006100000000, 0.0003919800000000 ] - [ 0.0013659600000000, -0.0012794700000000, -0.0028292200000000 ] - [ 0.0013659600000000, 0.0012794700000000, -0.0028292200000000 ] - [ 0.0009157400000000, 0.0000000000000000, -0.0007714500000000 ] - [ -0.0013459200000000, -0.0000330600000000, 0.0000990100000000 ] - [ -0.0013459200000000, 0.0000330600000000, 0.0000990100000000 ] - [ -0.0005241800000000, 0.0000000000000000, 0.0001705000000000 ] - [ -0.0046934500000000, 0.0000000000000000, 0.0013696300000000 ] - [ -0.0024640100000000, 0.0014697800000000, 0.0002781300000000 ] - [ -0.0024640100000000, -0.0014697800000000, 0.0002781300000000 ] - [ -0.0059748800000000, -0.0028229300000000, 0.0007900100000000 ] - [ -0.0059748800000000, 0.0028229300000000, 0.0007900100000000 ] - [ -0.0015743800000000, 0.0000000000000000, 0.0003546600000000 ] - [ -0.0046630500000000, 0.0000000000000000, -0.0024665000000000 ] - [ -0.0030445300000000, 0.0011748600000000, -0.0015066400000000 ] - [ -0.0030445300000000, -0.0011748600000000, -0.0015066400000000 ] - [ -0.0001176900000000, 0.0000000000000000, 0.0011362100000000 ] - [ -0.0004202900000000, -0.0004171500000000, 0.0006024200000000 ] - [ -0.0004202900000000, 0.0004171500000000, 0.0006024200000000 ] - [ -0.0031371100000000, 0.0007620500000000, 0.0019698000000000 ] - [ -0.0031371100000000, -0.0007620500000000, 0.0019698000000000 ] - [ -0.0010287900000000, 0.0000000000000000, 0.0004690600000000 ] - [ -0.0016535600000000, 0.0002802500000000, -0.0008684000000000 ] - [ -0.0016535600000000, -0.0002802500000000, -0.0008684000000000 ] - [ -0.0006165000000000, 0.0000000000000000, -0.0000439000000000 ] - [ -0.0079512200000000, 0.0000000000000000, 0.0025276400000000 ] - [ -0.0031019000000000, -0.0030645100000000, 0.0004199700000000 ] - [ -0.0031019000000000, 0.0030645100000000, 0.0004199700000000 ] - [ -0.0020748200000000, 0.0000000000000000, -0.0022271900000000 ] - [ -0.0001641400000000, -0.0016481700000000, -0.0007067500000000 ] - [ -0.0001641400000000, 0.0016481700000000, -0.0007067500000000 ] - [ -0.0066407300000000, 0.0029760100000000, -0.0026857800000000 ] - [ -0.0066407300000000, -0.0029760100000000, -0.0026857800000000 ] - [ -0.0010486200000000, 0.0000000000000000, -0.0004391700000000 ] - [ 0.0028619500000000, 0.0018104300000000, -0.0049509500000000 ] - [ 0.0028619500000000, -0.0018104300000000, -0.0049509500000000 ] - [ 0.0015887500000000, 0.0000000000000000, -0.0003758000000000 ] - [ 0.0030898600000000, 0.0000000000000000, 0.0012283400000000 ] - [ 0.0007385500000000, -0.0006929300000000, 0.0007941100000000 ] - [ 0.0007385500000000, 0.0006929300000000, 0.0007941100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0096469400000000, 0.0000000000000000, 0.0036368800000000 ] - [ 0.0036475000000000, -0.0006042100000000, 0.0010422800000000 ] - [ 0.0036475000000000, 0.0006042100000000, 0.0010422800000000 ] - [ 0.0117646300000000, 0.0000000000000000, 0.0009221000000000 ] - [ 0.0041993200000000, -0.0008958800000000, -0.0006080700000000 ] - [ 0.0041993200000000, 0.0008958800000000, -0.0006080700000000 ] - [ -0.0114010000000000, -0.0132790000000000, 0.0120971800000000 ] - [ -0.0114010000000000, 0.0132790000000000, 0.0120971800000000 ] - [ -0.0014005500000000, 0.0000000000000000, 0.0007198500000000 ] - [ -0.0113920700000000, -0.0126631400000000, -0.0132370800000000 ] - [ -0.0113920700000000, 0.0126631400000000, -0.0132370800000000 ] - [ -0.0016631800000000, 0.0000000000000000, -0.0008985900000000 ] - [ -0.0035609300000000, 0.0000000000000000, 0.0003883400000000 ] - [ -0.0022026300000000, -0.0003149700000000, 0.0003860800000000 ] - [ -0.0022026300000000, 0.0003149700000000, 0.0003860800000000 ] - [ -0.0113630900000000, 0.0000000000000000, -0.0013496900000000 ] - [ -0.0049453600000000, -0.0002095500000000, -0.0005755300000000 ] - [ -0.0049453600000000, 0.0002095500000000, -0.0005755300000000 ] - [ -0.0003847600000000, -0.0002008800000000, 0.0014382200000000 ] - [ -0.0003847600000000, 0.0002008800000000, 0.0014382200000000 ] - [ -0.0000100200000000, 0.0000000000000000, 0.0002608200000000 ] - [ -0.0188666400000000, 0.0211963700000000, 0.0111665200000000 ] - [ -0.0188666400000000, -0.0211963700000000, 0.0111665200000000 ] - [ 0.0001745300000000, 0.0000000000000000, 0.0000343600000000 ] - [ 0.4103363500000000, 0.0000000000000000, -0.0311300900000000 ] - [ 0.0103436400000000, 0.0056709400000000, -0.0013482600000000 ] - [ 0.0103436400000000, -0.0056709400000000, -0.0013482600000000 ] - [ -0.0030492400000000, -0.0007305200000000, 0.0002335700000000 ] - [ -0.0030492400000000, 0.0007305200000000, 0.0002335700000000 ] - [ -0.0022314900000000, 0.0000000000000000, 0.0000557900000000 ] - [ -0.0034182900000000, 0.0000000000000000, 0.0030441800000000 ] - [ -0.0013379500000000, -0.0011734500000000, 0.0009489900000000 ] - [ -0.0013379500000000, 0.0011734500000000, 0.0009489900000000 ] - [ -0.0064126900000000, 0.0046913400000000, -0.0071170200000000 ] - [ -0.0064126900000000, -0.0046913400000000, -0.0071170200000000 ] - [ -0.0013847100000000, 0.0000000000000000, -0.0005937700000000 ] - [ -0.0023206600000000, -0.0026028200000000, -0.0067139400000000 ] - [ -0.0023206600000000, 0.0026028200000000, -0.0067139400000000 ] - [ -0.0007316600000000, 0.0000000000000000, -0.0007898200000000 ] - [ -0.1796639100000000, 0.0000000000000000, 0.0353431900000000 ] - [ -0.0055265200000000, 0.0052043700000000, 0.0014569900000000 ] - [ -0.0055265200000000, -0.0052043700000000, 0.0014569900000000 ] - [ -0.0426169400000000, 0.0000000000000000, 0.0301732800000000 ] - [ -0.0007608600000000, -0.0025554300000000, -0.0025710900000000 ] - [ -0.0007608600000000, 0.0025554300000000, -0.0025710900000000 ] - [ -0.0452605000000000, -0.0409311400000000, 0.0019134900000000 ] - [ -0.0452605000000000, 0.0409311400000000, 0.0019134900000000 ] - [ 0.0018590500000000, 0.0000000000000000, 0.0003058500000000 ] - [ -0.0012242000000000, 0.0015869600000000, -0.0029607500000000 ] - [ -0.0012242000000000, -0.0015869600000000, -0.0029607500000000 ] - [ -0.0008203200000000, 0.0000000000000000, -0.0008685800000000 ] - [ -0.0573450000000000, 0.0000000000000000, -0.0517501100000000 ] - [ -0.0003618200000000, -0.0028692600000000, 0.0026482800000000 ] - [ -0.0003618200000000, 0.0028692600000000, 0.0026482800000000 ] - [ 0.0009591100000000, 0.0000000000000000, -0.0000571100000000 ] - [ 0.0003918000000000, -0.0007864200000000, 0.0001181500000000 ] - [ 0.0003918000000000, 0.0007864200000000, 0.0001181500000000 ] - [ -0.0011584700000000, 0.0012527100000000, 0.0026227700000000 ] - [ -0.0011584700000000, -0.0012527100000000, 0.0026227700000000 ] - [ -0.0007105800000000, 0.0000000000000000, 0.0005818300000000 ] - [ 0.0018873400000000, 0.0000347800000000, 0.0002854400000000 ] - [ 0.0018873400000000, -0.0000347800000000, 0.0002854400000000 ] - [ 0.0010796000000000, 0.0000000000000000, 0.0002154400000000 ] - [ 0.0041798200000000, 0.0000000000000000, -0.0022039000000000 ] - [ 0.0019730700000000, -0.0014599200000000, -0.0010936300000000 ] - [ 0.0019730700000000, 0.0014599200000000, -0.0010936300000000 ] - [ 0.0064295100000000, 0.0028761000000000, 0.0000092800000000 ] - [ 0.0064295100000000, -0.0028761000000000, 0.0000092800000000 ] - [ 0.0020017500000000, 0.0000000000000000, 0.0004561200000000 ] - [ 0.0040575900000000, 0.0000000000000000, 0.0020867900000000 ] - [ 0.0024422900000000, -0.0011690200000000, 0.0011116400000000 ] - [ 0.0024422900000000, 0.0011690200000000, 0.0011116400000000 ] - [ -0.0000726600000000, 0.0000000000000000, -0.0009353100000000 ] - [ 0.0002194400000000, 0.0004118300000000, -0.0004119800000000 ] - [ 0.0002194400000000, -0.0004118300000000, -0.0004119800000000 ] - [ 0.0012494100000000, -0.0007443400000000, -0.0024482500000000 ] - [ 0.0012494100000000, 0.0007443400000000, -0.0024482500000000 ] - [ -0.0008404000000000, 0.0000000000000000, -0.0009662600000000 ] - [ 0.0013484000000000, -0.0002745700000000, 0.0010339900000000 ] - [ 0.0013484000000000, 0.0002745700000000, 0.0010339900000000 ] - [ 0.0003202500000000, 0.0000000000000000, 0.0002172200000000 ] - [ 0.0081410700000000, 0.0000000000000000, -0.0022860300000000 ] - [ 0.0033761100000000, 0.0030301000000000, -0.0002320000000000 ] - [ 0.0033761100000000, -0.0030301000000000, -0.0002320000000000 ] - [ 0.0039270200000000, 0.0000000000000000, 0.0016887500000000 ] - [ 0.0020311200000000, 0.0016296700000000, 0.0001886200000000 ] - [ 0.0020311200000000, -0.0016296700000000, 0.0001886200000000 ] - [ 0.0067932700000000, -0.0029322000000000, 0.0028264700000000 ] - [ 0.0067932700000000, 0.0029322000000000, 0.0028264700000000 ] - [ 0.0012580900000000, 0.0000000000000000, 0.0006154200000000 ] - [ -0.0022330400000000, -0.0018056800000000, 0.0045186300000000 ] - [ -0.0022330400000000, 0.0018056800000000, 0.0045186300000000 ] - [ -0.0009951300000000, 0.0000000000000000, -0.0000147700000000 ] - [ -0.0035021800000000, 0.0000000000000000, -0.0004004100000000 ] - [ -0.0011811800000000, 0.0006862200000000, 0.0000201000000000 ] - [ -0.0011811800000000, -0.0006862200000000, 0.0000201000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000022800000000, -0.0064919700000000, 0.0001272900000000 ] - [ 0.0010368600000000, 0.0029880300000000, 0.0044987200000000 ] - [ -0.0010479100000000, 0.0029937100000000, -0.0041663400000000 ] - [ 0.0001348500000000, -0.0058647200000000, 0.0000713600000000 ] - [ 0.0015036800000000, 0.0024731600000000, -0.0042078000000000 ] - [ -0.0012375500000000, 0.0024913200000000, 0.0042312500000000 ] - [ 0.0154894900000000, -0.0017965000000000, -0.0200369900000000 ] - [ -0.0158752300000000, -0.0018193400000000, 0.0202024600000000 ] - [ -0.0001428700000000, 0.0088405200000000, 0.0000280600000000 ] - [ 0.0155054300000000, -0.0017664800000000, 0.0212793500000000 ] - [ -0.0156134500000000, -0.0018164900000000, -0.0211129300000000 ] - [ -0.0000052700000000, 0.0088877600000000, 0.0001422100000000 ] - [ -0.0000208400000000, -0.0019771100000000, -0.0001496500000000 ] - [ -0.0003558700000000, 0.0009863800000000, 0.0007029000000000 ] - [ 0.0003193300000000, 0.0009922800000000, -0.0010009400000000 ] - [ 0.0000954100000000, -0.0070235300000000, -0.0000343900000000 ] - [ -0.0016051700000000, 0.0034942200000000, 0.0001837100000000 ] - [ 0.0018306000000000, 0.0035082000000000, -0.0002340700000000 ] - [ -0.0010506000000000, -0.0010150500000000, 0.0002240100000000 ] - [ 0.0008101000000000, -0.0010218800000000, -0.0002557400000000 ] - [ -0.0001191500000000, 0.0019938200000000, -0.0000224700000000 ] - [ -0.0088775700000000, -0.0024703700000000, 0.0037549100000000 ] - [ 0.0088723600000000, -0.0026792100000000, -0.0040177500000000 ] - [ 0.0000361500000000, 0.0074257300000000, -0.0001614900000000 ] - [ 0.0047042400000000, -0.2934265200000000, 0.0001106800000000 ] - [ 0.0075268800000000, 0.0505335400000000, -0.0012985300000000 ] - [ -0.0039509000000000, 0.0501292300000000, 0.0013373300000000 ] - [ -0.0010664700000000, -0.0011642400000000, -0.0000156100000000 ] - [ -0.0025394400000000, -0.0011717100000000, 0.0000627800000000 ] - [ -0.0018033000000000, 0.0023290500000000, 0.0000203600000000 ] - [ 0.0017889200000000, -0.0019301200000000, 0.0000018100000000 ] - [ 0.0006095500000000, 0.0009534200000000, -0.0009227900000000 ] - [ 0.0029756200000000, 0.0009703700000000, 0.0008923200000000 ] - [ -0.0065179900000000, -0.0014054600000000, -0.0008103800000000 ] - [ 0.0029198100000000, -0.0014472400000000, 0.0007156400000000 ] - [ -0.0017914000000000, 0.0032236900000000, -0.0000151700000000 ] - [ 0.0014848100000000, 0.0010093900000000, -0.0031041900000000 ] - [ -0.0010478200000000, 0.0010433300000000, 0.0022708800000000 ] - [ 0.0002256400000000, -0.0026217500000000, -0.0003994900000000 ] - [ -0.0004109900000000, 0.0280174800000000, 0.0001407600000000 ] - [ -0.0085156000000000, -0.0050609200000000, 0.0033921900000000 ] - [ 0.0078954400000000, -0.0050239900000000, -0.0029823100000000 ] - [ 0.0000251200000000, 0.0163131400000000, -0.0006221800000000 ] - [ 0.0021540800000000, -0.0091411800000000, -0.0086145900000000 ] - [ -0.0023325200000000, -0.0090961500000000, 0.0083855400000000 ] - [ 0.0311368800000000, 0.0897889200000000, 0.0001722900000000 ] - [ -0.0358471100000000, 0.0958989400000000, 0.0003449200000000 ] - [ -0.0009236200000000, -0.0184186500000000, 0.0002532500000000 ] - [ 0.0006267300000000, 0.0016084600000000, 0.0021825000000000 ] - [ -0.0009251400000000, 0.0016139400000000, -0.0023688600000000 ] - [ -0.0001463400000000, -0.0031194500000000, -0.0000975300000000 ] - [ 0.0003049200000000, 0.0194887200000000, 0.0003982700000000 ] - [ 0.0027146200000000, -0.0096116500000000, 0.0082696600000000 ] - [ -0.0023933800000000, -0.0095732100000000, -0.0084046100000000 ] - [ 0.0009334800000000, 0.0024271100000000, 0.0002494400000000 ] - [ 0.0016869200000000, -0.0011983900000000, 0.0002359500000000 ] - [ 0.0001876500000000, -0.0012048300000000, 0.0002664500000000 ] - [ 0.0010666600000000, 0.0016095100000000, -0.0024835700000000 ] - [ -0.0008767400000000, 0.0016238700000000, 0.0022958500000000 ] - [ 0.0000994200000000, -0.0028883400000000, -0.0000847800000000 ] - [ -0.0002712800000000, 0.0004723400000000, 0.0001763800000000 ] - [ 0.0008456400000000, 0.0004752700000000, 0.0002111500000000 ] - [ 0.0002883200000000, -0.0009369600000000, 0.0001942100000000 ] - [ -0.0002170300000000, 0.0054754400000000, -0.0004016200000000 ] - [ 0.0011637500000000, -0.0027645600000000, -0.0011346900000000 ] - [ -0.0016087900000000, -0.0027758000000000, 0.0003233500000000 ] - [ -0.0087713800000000, 0.0008374200000000, 0.0010584300000000 ] - [ 0.0092760300000000, 0.0008389100000000, -0.0002465400000000 ] - [ 0.0002382300000000, -0.0024399300000000, 0.0004050600000000 ] - [ -0.0002747000000000, 0.0047678800000000, -0.0001945000000000 ] - [ 0.0014969000000000, -0.0024579700000000, 0.0006983000000000 ] - [ -0.0020524000000000, -0.0024711600000000, -0.0010833000000000 ] - [ -0.0001041700000000, 0.0010375700000000, 0.0000847100000000 ] - [ 0.0000634000000000, -0.0005082500000000, 0.0001981200000000 ] - [ -0.0002652800000000, -0.0005141700000000, -0.0000206900000000 ] - [ -0.0002757800000000, 0.0007839900000000, -0.0004234500000000 ] - [ -0.0015837800000000, 0.0007981200000000, -0.0001029200000000 ] - [ -0.0009407200000000, -0.0015822900000000, -0.0002537300000000 ] - [ 0.0007885500000000, 0.0005167300000000, 0.0005161700000000 ] - [ -0.0010785700000000, 0.0005215200000000, -0.0003356200000000 ] - [ -0.0001472000000000, -0.0010108400000000, 0.0000880400000000 ] - [ 0.0001889200000000, 0.0019710900000000, 0.0000731600000000 ] - [ 0.0001258100000000, -0.0007379000000000, 0.0007971400000000 ] - [ 0.0001821400000000, -0.0007769200000000, -0.0006163400000000 ] - [ 0.0009427300000000, 0.0026187200000000, -0.0002443600000000 ] - [ 0.0011834100000000, -0.0012882000000000, -0.0005817700000000 ] - [ 0.0006908600000000, -0.0013012600000000, 0.0000789300000000 ] - [ 0.0004826300000000, 0.0011511600000000, 0.0000872900000000 ] - [ -0.0002399000000000, 0.0011825700000000, 0.0001254000000000 ] - [ 0.0000966500000000, -0.0022960800000000, 0.0000904800000000 ] - [ 0.0031588700000000, 0.0003156500000000, 0.0037504200000000 ] - [ -0.0026235300000000, 0.0003411400000000, -0.0041416100000000 ] - [ 0.0002785400000000, -0.0026168200000000, -0.0001962000000000 ] - [ -0.0002300100000000, 0.0018553400000000, 0.0003974900000000 ] - [ -0.0011214200000000, -0.0009431200000000, 0.0000939100000000 ] - [ 0.0006553700000000, -0.0009494100000000, 0.0007092700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0102671100000000, 0.0000000000000000, 0.0351911300000000 ] - [ -0.0001544600000000, 0.0044553600000000, 0.0031301100000000 ] - [ -0.0001544600000000, -0.0044553600000000, 0.0031301100000000 ] - [ -0.0098093700000000, 0.0000000000000000, 0.0330296700000000 ] - [ 0.0003928400000000, -0.0040949800000000, 0.0023284200000000 ] - [ 0.0003928400000000, 0.0040949800000000, 0.0023284200000000 ] - [ -0.0193745600000000, -0.0248432900000000, 0.0007282200000000 ] - [ -0.0193745600000000, 0.0248432900000000, 0.0007282200000000 ] - [ -0.0001538100000000, 0.0000000000000000, -0.0011531300000000 ] - [ 0.0169486200000000, 0.0248650700000000, 0.0001760700000000 ] - [ 0.0169486200000000, -0.0248650700000000, 0.0001760700000000 ] - [ -0.0003047600000000, 0.0000000000000000, -0.0013693700000000 ] - [ -0.0017962800000000, 0.0000000000000000, 0.0043611900000000 ] - [ -0.0006754300000000, 0.0004098500000000, 0.0022047500000000 ] - [ -0.0006754300000000, -0.0004098500000000, 0.0022047500000000 ] - [ -0.0026769500000000, 0.0000000000000000, -0.0058626200000000 ] - [ -0.0007141100000000, -0.0002294000000000, -0.0027830800000000 ] - [ -0.0007141100000000, 0.0002294000000000, -0.0027830800000000 ] - [ -0.0010314300000000, 0.0001018600000000, 0.0050791900000000 ] - [ -0.0010314300000000, -0.0001018600000000, 0.0050791900000000 ] - [ -0.0000580700000000, 0.0000000000000000, 0.0018105800000000 ] - [ -0.0085372900000000, 0.0070781900000000, -0.0009916100000000 ] - [ -0.0085372900000000, -0.0070781900000000, -0.0009916100000000 ] - [ -0.0001510600000000, 0.0000000000000000, -0.0014394400000000 ] - [ 0.0372328100000000, 0.0000000000000000, -0.3026667400000000 ] - [ 0.0032075700000000, 0.0012671000000000, -0.0078627900000000 ] - [ 0.0032075700000000, -0.0012671000000000, -0.0078627900000000 ] - [ -0.0015877300000000, 0.0000314900000000, 0.0112965800000000 ] - [ -0.0015877300000000, -0.0000314900000000, 0.0112965800000000 ] - [ -0.0017657600000000, 0.0000000000000000, 0.0030425500000000 ] - [ 0.0048829500000000, 0.0000000000000000, 0.0027736500000000 ] - [ 0.0027706700000000, -0.0009108400000000, 0.0011087400000000 ] - [ 0.0027706700000000, 0.0009108400000000, 0.0011087400000000 ] - [ 0.0053745600000000, -0.0007506300000000, -0.0036805100000000 ] - [ 0.0053745600000000, 0.0007506300000000, -0.0036805100000000 ] - [ -0.0012127200000000, 0.0000000000000000, -0.0008789300000000 ] - [ 0.0038192300000000, -0.0039779900000000, -0.0049313800000000 ] - [ 0.0038192300000000, 0.0039779900000000, -0.0049313800000000 ] - [ 0.0006930500000000, 0.0000000000000000, -0.0006996200000000 ] - [ -0.0316247400000000, 0.0000000000000000, 0.0338129600000000 ] - [ -0.0014332300000000, 0.0013995100000000, 0.0022656100000000 ] - [ -0.0014332300000000, -0.0013995100000000, 0.0022656100000000 ] - [ -0.0263668100000000, 0.0000000000000000, 0.0977865000000000 ] - [ -0.0011094100000000, -0.0020226800000000, 0.0026134000000000 ] - [ -0.0011094100000000, 0.0020226800000000, 0.0026134000000000 ] - [ -0.0017685800000000, 0.0052317900000000, 0.0189896200000000 ] - [ -0.0017685800000000, -0.0052317900000000, 0.0189896200000000 ] - [ -0.0006827600000000, 0.0000000000000000, 0.0025891400000000 ] - [ 0.0024843700000000, 0.0051666400000000, -0.0090617500000000 ] - [ 0.0024843700000000, -0.0051666400000000, -0.0090617500000000 ] - [ 0.0008021600000000, 0.0000000000000000, -0.0013983800000000 ] - [ 0.0337075500000000, 0.0000000000000000, 0.1046100100000000 ] - [ 0.0016187500000000, 0.0016068500000000, 0.0030496800000000 ] - [ 0.0016187500000000, -0.0016068500000000, 0.0030496800000000 ] - [ 0.0011164700000000, 0.0000000000000000, -0.0060758100000000 ] - [ 0.0009577700000000, -0.0001389800000000, -0.0028621100000000 ] - [ 0.0009577700000000, 0.0001389800000000, -0.0028621100000000 ] - [ -0.0024927000000000, -0.0047415700000000, -0.0092617300000000 ] - [ -0.0024927000000000, 0.0047415700000000, -0.0092617300000000 ] - [ -0.0006333300000000, 0.0000000000000000, -0.0014349900000000 ] - [ -0.0000848200000000, 0.0001944800000000, -0.0013160200000000 ] - [ -0.0000848200000000, -0.0001944800000000, -0.0013160200000000 ] - [ 0.0000872500000000, 0.0000000000000000, -0.0008376400000000 ] - [ 0.0084108700000000, 0.0000000000000000, -0.0018077800000000 ] - [ 0.0024910500000000, -0.0032154200000000, -0.0008460600000000 ] - [ 0.0024910500000000, 0.0032154200000000, -0.0008460600000000 ] - [ 0.0003889500000000, 0.0000074900000000, 0.0070498900000000 ] - [ 0.0003889500000000, -0.0000074900000000, 0.0070498900000000 ] - [ 0.0003273500000000, 0.0000000000000000, 0.0021858100000000 ] - [ -0.0082736500000000, 0.0000000000000000, -0.0037791200000000 ] - [ -0.0023376600000000, 0.0028853800000000, -0.0015148800000000 ] - [ -0.0023376600000000, -0.0028853800000000, -0.0015148800000000 ] - [ -0.0000783400000000, 0.0000000000000000, -0.0033140000000000 ] - [ 0.0000287200000000, 0.0002172800000000, -0.0018319200000000 ] - [ 0.0000287200000000, -0.0002172800000000, -0.0018319200000000 ] - [ -0.0003698700000000, -0.0009615500000000, -0.0011163300000000 ] - [ -0.0003698700000000, 0.0009615500000000, -0.0011163300000000 ] - [ -0.0015017600000000, 0.0000000000000000, -0.0006364200000000 ] - [ -0.0003949700000000, 0.0001504200000000, -0.0022680500000000 ] - [ -0.0003949700000000, -0.0001504200000000, -0.0022680500000000 ] - [ 0.0001228500000000, 0.0000000000000000, -0.0009860600000000 ] - [ 0.0023516500000000, 0.0000000000000000, 0.0012980300000000 ] - [ 0.0009565300000000, 0.0009161300000000, 0.0013500000000000 ] - [ 0.0009565300000000, -0.0009161300000000, 0.0013500000000000 ] - [ 0.0010499200000000, 0.0000000000000000, 0.0004841100000000 ] - [ 0.0004410500000000, -0.0008562400000000, 0.0002070800000000 ] - [ 0.0004410500000000, 0.0008562400000000, 0.0002070800000000 ] - [ 0.0013864700000000, -0.0007886600000000, 0.0042931300000000 ] - [ 0.0013864700000000, 0.0007886600000000, 0.0042931300000000 ] - [ 0.0003473200000000, 0.0000000000000000, 0.0016950300000000 ] - [ -0.0070860300000000, 0.0059391500000000, -0.0037713500000000 ] - [ -0.0070860300000000, -0.0059391500000000, -0.0037713500000000 ] - [ -0.0004518600000000, 0.0000000000000000, -0.0000526000000000 ] - [ -0.0009078900000000, 0.0000000000000000, -0.0088417900000000 ] - [ -0.0005895800000000, 0.0001449200000000, -0.0024888700000000 ] - [ -0.0005895800000000, -0.0001449200000000, -0.0024888700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0102342000000000, 0.0000000000000000, -0.0345712200000000 ] - [ 0.0001189800000000, -0.0044136200000000, -0.0028317500000000 ] - [ 0.0001189800000000, 0.0044136200000000, -0.0028317500000000 ] - [ 0.0101282800000000, 0.0000000000000000, -0.0332418500000000 ] - [ -0.0001416300000000, 0.0041182600000000, -0.0022632000000000 ] - [ -0.0001416300000000, -0.0041182600000000, -0.0022632000000000 ] - [ 0.0189509100000000, 0.0246594300000000, -0.0007181800000000 ] - [ 0.0189509100000000, -0.0246594300000000, -0.0007181800000000 ] - [ -0.0000866100000000, 0.0000000000000000, 0.0011780400000000 ] - [ -0.0170708600000000, -0.0250046100000000, 0.0001574100000000 ] - [ -0.0170708600000000, 0.0250046100000000, 0.0001574100000000 ] - [ 0.0003340400000000, 0.0000000000000000, 0.0016859500000000 ] - [ 0.0017530300000000, 0.0000000000000000, -0.0046583800000000 ] - [ 0.0006401500000000, -0.0004032900000000, -0.0025072900000000 ] - [ 0.0006401500000000, 0.0004032900000000, -0.0025072900000000 ] - [ 0.0028713000000000, 0.0000000000000000, 0.0057731100000000 ] - [ 0.0009454500000000, 0.0002188400000000, 0.0027198100000000 ] - [ 0.0009454500000000, -0.0002188400000000, 0.0027198100000000 ] - [ 0.0008124800000000, -0.0001096300000000, -0.0051101100000000 ] - [ 0.0008124800000000, 0.0001096300000000, -0.0051101100000000 ] - [ -0.0001773400000000, 0.0000000000000000, -0.0018459100000000 ] - [ 0.0084666400000000, -0.0069010800000000, 0.0008162400000000 ] - [ 0.0084666400000000, 0.0069010800000000, 0.0008162400000000 ] - [ 0.0001720800000000, 0.0000000000000000, 0.0011508400000000 ] - [ -0.0283690000000000, 0.0000000000000000, 0.3029162600000000 ] - [ 0.0004394500000000, -0.0013685400000000, 0.0078872500000000 ] - [ 0.0004394500000000, 0.0013685400000000, 0.0078872500000000 ] - [ -0.0020321200000000, -0.0000469900000000, -0.0112449700000000 ] - [ -0.0020321200000000, 0.0000469900000000, -0.0112449700000000 ] - [ -0.0018407900000000, 0.0000000000000000, -0.0029989500000000 ] - [ -0.0013073200000000, 0.0000000000000000, -0.0027496600000000 ] - [ 0.0008178200000000, 0.0009043900000000, -0.0011182900000000 ] - [ 0.0008178200000000, -0.0009043900000000, -0.0011182900000000 ] - [ -0.0089187800000000, 0.0007755900000000, 0.0035378600000000 ] - [ -0.0089187800000000, -0.0007755900000000, 0.0035378600000000 ] - [ -0.0023781600000000, 0.0000000000000000, 0.0008201100000000 ] - [ -0.0034139700000000, 0.0039967000000000, 0.0041062100000000 ] - [ -0.0034139700000000, -0.0039967000000000, 0.0041062100000000 ] - [ -0.0002427300000000, 0.0000000000000000, -0.0001264400000000 ] - [ 0.0317488800000000, 0.0000000000000000, -0.0334155200000000 ] - [ 0.0008592200000000, -0.0013608500000000, -0.0018792800000000 ] - [ 0.0008592200000000, 0.0013608500000000, -0.0018792800000000 ] - [ 0.0234885900000000, 0.0000000000000000, -0.0920645000000000 ] - [ 0.0008999800000000, 0.0020283000000000, -0.0027480400000000 ] - [ 0.0008999800000000, -0.0020283000000000, -0.0027480400000000 ] - [ 0.0001693000000000, -0.0043353400000000, -0.0184331700000000 ] - [ 0.0001693000000000, 0.0043353400000000, -0.0184331700000000 ] - [ -0.0012128500000000, 0.0000000000000000, -0.0020787900000000 ] - [ -0.0027557900000000, -0.0051313900000000, 0.0088459800000000 ] - [ -0.0027557900000000, 0.0051313900000000, 0.0088459800000000 ] - [ -0.0010878900000000, 0.0000000000000000, 0.0012301800000000 ] - [ -0.0366185100000000, 0.0000000000000000, -0.1111037800000000 ] - [ -0.0013370500000000, -0.0015986200000000, -0.0032593000000000 ] - [ -0.0013370500000000, 0.0015986200000000, -0.0032593000000000 ] - [ 0.0007718800000000, 0.0000000000000000, 0.0065719800000000 ] - [ 0.0009135300000000, 0.0001221300000000, 0.0033624100000000 ] - [ 0.0009135300000000, -0.0001221300000000, 0.0033624100000000 ] - [ 0.0027059500000000, 0.0047667200000000, 0.0090976800000000 ] - [ 0.0027059500000000, -0.0047667200000000, 0.0090976800000000 ] - [ 0.0008362300000000, 0.0000000000000000, 0.0012373700000000 ] - [ 0.0006700700000000, -0.0001919600000000, 0.0017045500000000 ] - [ 0.0006700700000000, 0.0001919600000000, 0.0017045500000000 ] - [ 0.0004872900000000, 0.0000000000000000, 0.0012254700000000 ] - [ -0.0088234400000000, 0.0000000000000000, 0.0009961600000000 ] - [ -0.0029364800000000, 0.0032011300000000, 0.0000435100000000 ] - [ -0.0029364800000000, -0.0032011300000000, 0.0000435100000000 ] - [ 0.0000694800000000, -0.0000176400000000, -0.0062327900000000 ] - [ 0.0000694800000000, 0.0000176400000000, -0.0062327900000000 ] - [ 0.0001345500000000, 0.0000000000000000, -0.0013720500000000 ] - [ 0.0077339500000000, 0.0000000000000000, 0.0033983100000000 ] - [ 0.0017794100000000, -0.0028906800000000, 0.0011243300000000 ] - [ 0.0017794100000000, 0.0028906800000000, 0.0011243300000000 ] - [ -0.0001367200000000, 0.0000000000000000, 0.0034727700000000 ] - [ -0.0002366400000000, -0.0002185300000000, 0.0020016200000000 ] - [ -0.0002366400000000, 0.0002185300000000, 0.0020016200000000 ] - [ -0.0014983100000000, 0.0009537100000000, 0.0005816300000000 ] - [ -0.0014983100000000, -0.0009537100000000, 0.0005816300000000 ] - [ -0.0003730000000000, 0.0000000000000000, 0.0001175400000000 ] - [ 0.0000982700000000, -0.0001499500000000, 0.0024494600000000 ] - [ 0.0000982700000000, 0.0001499500000000, 0.0024494600000000 ] - [ -0.0004127500000000, 0.0000000000000000, 0.0011656500000000 ] - [ -0.0019560200000000, 0.0000000000000000, -0.0011694500000000 ] - [ -0.0006352600000000, -0.0008918500000000, -0.0011796400000000 ] - [ -0.0006352600000000, 0.0008918500000000, -0.0011796400000000 ] - [ 0.0008315700000000, 0.0000000000000000, -0.0009623400000000 ] - [ 0.0014273000000000, 0.0008539600000000, -0.0006995000000000 ] - [ 0.0014273000000000, -0.0008539600000000, -0.0006995000000000 ] - [ -0.0011459200000000, 0.0007614500000000, -0.0040578600000000 ] - [ -0.0011459200000000, -0.0007614500000000, -0.0040578600000000 ] - [ -0.0001445200000000, 0.0000000000000000, -0.0014972800000000 ] - [ 0.0075508400000000, -0.0058696800000000, 0.0033639700000000 ] - [ 0.0075508400000000, 0.0058696800000000, 0.0033639700000000 ] - [ 0.0010134800000000, 0.0000000000000000, -0.0003249400000000 ] - [ 0.0004177300000000, 0.0000000000000000, 0.0096287900000000 ] - [ 0.0001270700000000, -0.0001533300000000, 0.0032897100000000 ] - [ 0.0001270700000000, 0.0001533300000000, 0.0032897100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019496800000000, 0.0000492100000000, -0.0010354300000000 ] - [ 0.0010039100000000, 0.0000000000000000, -0.0003562300000000 ] - [ 0.0019496800000000, -0.0000492100000000, -0.0010354300000000 ] - [ 0.0107589700000000, 0.0051696700000000, 0.0001019400000000 ] - [ 0.0021671200000000, 0.0000000000000000, 0.0000392200000000 ] - [ 0.0107589700000000, -0.0051696700000000, 0.0001019400000000 ] - [ -0.0018413200000000, 0.0000000000000000, -0.0003846900000000 ] - [ -0.0011402500000000, -0.0001137700000000, -0.0002304800000000 ] - [ -0.0011402500000000, 0.0001137700000000, -0.0002304800000000 ] - [ -0.0076750500000000, 0.0000000000000000, 0.0047306300000000 ] - [ -0.0027321300000000, 0.0006966600000000, 0.0014599000000000 ] - [ -0.0027321300000000, -0.0006966600000000, 0.0014599000000000 ] - [ -0.0027702600000000, -0.0012384200000000, 0.0005947800000000 ] - [ -0.0009881700000000, 0.0000000000000000, -0.0002506100000000 ] - [ -0.0027702600000000, 0.0012384200000000, 0.0005947800000000 ] - [ -0.0024620300000000, -0.0015277900000000, -0.0012760000000000 ] - [ -0.0006690600000000, 0.0000000000000000, -0.0002054200000000 ] - [ -0.0024620300000000, 0.0015277900000000, -0.0012760000000000 ] - [ 0.0128813000000000, 0.0000000000000000, 0.0015569900000000 ] - [ 0.0023095000000000, -0.0017798500000000, 0.0002501600000000 ] - [ 0.0023095000000000, 0.0017798500000000, 0.0002501600000000 ] - [ 0.0120986700000000, 0.0000000000000000, -0.0016239400000000 ] - [ 0.0022208700000000, -0.0022741400000000, -0.0002468600000000 ] - [ 0.0022208700000000, 0.0022741400000000, -0.0002468600000000 ] - [ 0.0043494900000000, 0.0012678900000000, 0.0036350800000000 ] - [ 0.0027641300000000, 0.0000000000000000, 0.0004857800000000 ] - [ 0.0043494900000000, -0.0012678900000000, 0.0036350800000000 ] - [ -0.0062412900000000, 0.0000000000000000, -0.0085690100000000 ] - [ -0.0040196500000000, 0.0013823100000000, -0.0026933100000000 ] - [ -0.0040196500000000, -0.0013823100000000, -0.0026933100000000 ] - [ -0.0043985600000000, -0.0090583300000000, -0.0001794100000000 ] - [ 0.0000127700000000, 0.0000000000000000, -0.0001145500000000 ] - [ -0.0043985600000000, 0.0090583300000000, -0.0001794100000000 ] - [ 0.0015039100000000, 0.0000000000000000, -0.0006797300000000 ] - [ -0.0008358600000000, -0.0008882800000000, -0.0003765500000000 ] - [ -0.0008358600000000, 0.0008882800000000, -0.0003765500000000 ] - [ -0.0882522300000000, 0.0000000000000000, -0.0088107600000000 ] - [ -0.0033402200000000, -0.0013147900000000, -0.0012095500000000 ] - [ -0.0033402200000000, 0.0013147900000000, -0.0012095500000000 ] - [ -0.0045432700000000, 0.0016340400000000, 0.0010505600000000 ] - [ -0.0013032300000000, 0.0000000000000000, 0.0003796500000000 ] - [ -0.0045432700000000, -0.0016340400000000, 0.0010505600000000 ] - [ 0.0002345200000000, -0.0001310600000000, -0.0003264400000000 ] - [ 0.0000640100000000, 0.0000000000000000, -0.0001107600000000 ] - [ 0.0002345200000000, 0.0001310600000000, -0.0003264400000000 ] - [ -0.0007578400000000, 0.0000000000000000, -0.0012593600000000 ] - [ -0.0009342100000000, -0.0005911400000000, -0.0004461000000000 ] - [ -0.0009342100000000, 0.0005911400000000, -0.0004461000000000 ] - [ -0.0015571400000000, 0.0000000000000000, 0.0024212400000000 ] - [ -0.0005353500000000, -0.0003339800000000, 0.0009866900000000 ] - [ -0.0005353500000000, 0.0003339800000000, 0.0009866900000000 ] - [ 0.0031749100000000, -0.0023898400000000, -0.0047274000000000 ] - [ 0.0000924200000000, 0.0000000000000000, -0.0009449500000000 ] - [ 0.0031749100000000, 0.0023898400000000, -0.0047274000000000 ] - [ 0.0019344400000000, -0.0015567600000000, 0.0032932100000000 ] - [ 0.0003730200000000, 0.0000000000000000, 0.0012131000000000 ] - [ 0.0019344400000000, 0.0015567600000000, 0.0032932100000000 ] - [ 0.0215970700000000, 0.0000000000000000, 0.0062976200000000 ] - [ 0.0043334200000000, -0.0046689800000000, 0.0002464900000000 ] - [ 0.0043334200000000, 0.0046689800000000, 0.0002464900000000 ] - [ 0.0043454500000000, 0.0000000000000000, 0.0009207200000000 ] - [ 0.0022262900000000, 0.0003935500000000, 0.0006391900000000 ] - [ 0.0022262900000000, -0.0003935500000000, 0.0006391900000000 ] - [ 0.0009924700000000, 0.0001284100000000, -0.0002816000000000 ] - [ 0.0002358000000000, 0.0000000000000000, -0.0002929600000000 ] - [ 0.0009924700000000, -0.0001284100000000, -0.0002816000000000 ] - [ 0.0024510000000000, 0.0000000000000000, -0.0002224600000000 ] - [ 0.0013230900000000, 0.0004095100000000, 0.0000699000000000 ] - [ 0.0013230900000000, -0.0004095100000000, 0.0000699000000000 ] - [ 0.0045338400000000, -0.0000169800000000, 0.0005106500000000 ] - [ 0.0016243600000000, 0.0000000000000000, -0.0000044000000000 ] - [ 0.0045338400000000, 0.0000169800000000, 0.0005106500000000 ] - [ 0.0014600400000000, 0.0032790100000000, -0.0018096300000000 ] - [ -0.0001884900000000, 0.0000000000000000, -0.0002833200000000 ] - [ 0.0014600400000000, -0.0032790100000000, -0.0018096300000000 ] - [ 0.0252550600000000, 0.0000000000000000, -0.0000578500000000 ] - [ -0.0022007600000000, 0.0027787600000000, -0.0004356700000000 ] - [ -0.0022007600000000, -0.0027787600000000, -0.0004356700000000 ] - [ 0.0039404500000000, 0.0000000000000000, -0.0061847300000000 ] - [ -0.0001478900000000, 0.0005778700000000, -0.0000007800000000 ] - [ -0.0001478900000000, -0.0005778700000000, -0.0000007800000000 ] - [ 0.0021187600000000, 0.0037124200000000, 0.0018082600000000 ] - [ 0.0002165500000000, 0.0000000000000000, 0.0003359500000000 ] - [ 0.0021187600000000, -0.0037124200000000, 0.0018082600000000 ] - [ 0.0007928100000000, 0.0015106800000000, -0.0001012300000000 ] - [ 0.0011671100000000, 0.0000000000000000, -0.0001706700000000 ] - [ 0.0007928100000000, -0.0015106800000000, -0.0001012300000000 ] - [ 0.0041862500000000, 0.0000000000000000, 0.0074263500000000 ] - [ -0.0000173700000000, 0.0006064300000000, 0.0004225400000000 ] - [ -0.0000173700000000, -0.0006064300000000, 0.0004225400000000 ] - [ -0.0021751800000000, 0.0000000000000000, 0.0005109800000000 ] - [ -0.0006713900000000, 0.0000087600000000, 0.0001812200000000 ] - [ -0.0006713900000000, -0.0000087600000000, 0.0001812200000000 ] - [ -0.0065195700000000, 0.0013311500000000, 0.0019036300000000 ] - [ -0.0012200100000000, 0.0000000000000000, 0.0006526000000000 ] - [ -0.0065195700000000, -0.0013311500000000, 0.0019036300000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019992900000000, -0.0000538400000000, 0.0013289700000000 ] - [ -0.0010387000000000, 0.0000000000000000, 0.0006583600000000 ] - [ -0.0019992900000000, 0.0000538400000000, 0.0013289700000000 ] - [ -0.0108860700000000, -0.0046225800000000, -0.0002120500000000 ] - [ -0.0019348500000000, 0.0000000000000000, 0.0000053500000000 ] - [ -0.0108860700000000, 0.0046225800000000, -0.0002120500000000 ] - [ 0.0015882600000000, 0.0000000000000000, 0.0004334000000000 ] - [ 0.0008892700000000, 0.0001131400000000, 0.0002758600000000 ] - [ 0.0008892700000000, -0.0001131400000000, 0.0002758600000000 ] - [ 0.0077007500000000, 0.0000000000000000, -0.0044746600000000 ] - [ 0.0027532700000000, -0.0007051900000000, -0.0011616900000000 ] - [ 0.0027532700000000, 0.0007051900000000, -0.0011616900000000 ] - [ 0.0027461200000000, 0.0012295100000000, -0.0008908800000000 ] - [ 0.0009633100000000, 0.0000000000000000, -0.0000509800000000 ] - [ 0.0027461200000000, -0.0012295100000000, -0.0008908800000000 ] - [ 0.0027125000000000, 0.0015226400000000, 0.0012253300000000 ] - [ 0.0009194200000000, 0.0000000000000000, 0.0001583900000000 ] - [ 0.0027125000000000, -0.0015226400000000, 0.0012253300000000 ] - [ -0.0127312500000000, 0.0000000000000000, -0.0022565600000000 ] - [ -0.0025309700000000, 0.0017884800000000, -0.0002926700000000 ] - [ -0.0025309700000000, -0.0017884800000000, -0.0002926700000000 ] - [ -0.0117102000000000, 0.0000000000000000, 0.0019579000000000 ] - [ -0.0021714100000000, 0.0022830100000000, -0.0000559600000000 ] - [ -0.0021714100000000, -0.0022830100000000, -0.0000559600000000 ] - [ -0.0007862900000000, -0.0012646800000000, -0.0035978300000000 ] - [ 0.0008286900000000, 0.0000000000000000, -0.0004498700000000 ] - [ -0.0007862900000000, 0.0012646800000000, -0.0035978300000000 ] - [ 0.0026317200000000, 0.0000000000000000, 0.0086647500000000 ] - [ 0.0004177500000000, -0.0013905900000000, 0.0027343400000000 ] - [ 0.0004177500000000, 0.0013905900000000, 0.0027343400000000 ] - [ 0.0080051600000000, 0.0089891300000000, 0.0001400700000000 ] - [ 0.0035878000000000, 0.0000000000000000, 0.0000784200000000 ] - [ 0.0080051600000000, -0.0089891300000000, 0.0001400700000000 ] - [ -0.0050883100000000, 0.0000000000000000, 0.0006457700000000 ] - [ -0.0027547500000000, 0.0008885700000000, 0.0003401800000000 ] - [ -0.0027547500000000, -0.0008885700000000, 0.0003401800000000 ] - [ 0.0885558800000000, 0.0000000000000000, 0.0083129400000000 ] - [ 0.0038068300000000, 0.0012972600000000, 0.0004047600000000 ] - [ 0.0038068300000000, -0.0012972600000000, 0.0004047600000000 ] - [ 0.0039784800000000, -0.0016546000000000, -0.0007003300000000 ] - [ 0.0007340000000000, 0.0000000000000000, 0.0000080700000000 ] - [ 0.0039784800000000, 0.0016546000000000, -0.0007003300000000 ] - [ -0.0004304700000000, 0.0001321900000000, 0.0001432400000000 ] - [ -0.0002626500000000, 0.0000000000000000, -0.0000715100000000 ] - [ -0.0004304700000000, -0.0001321900000000, 0.0001432400000000 ] - [ -0.0011037600000000, 0.0000000000000000, 0.0017689800000000 ] - [ -0.0009337200000000, 0.0005901200000000, 0.0009540800000000 ] - [ -0.0009337200000000, -0.0005901200000000, 0.0009540800000000 ] - [ 0.0012837100000000, 0.0000000000000000, -0.0026174600000000 ] - [ 0.0002471400000000, 0.0003345800000000, -0.0011668000000000 ] - [ 0.0002471400000000, -0.0003345800000000, -0.0011668000000000 ] - [ -0.0028783100000000, 0.0024045600000000, 0.0045698700000000 ] - [ 0.0002061600000000, 0.0000000000000000, 0.0007680200000000 ] - [ -0.0028783100000000, -0.0024045600000000, 0.0045698700000000 ] - [ -0.0000526300000000, 0.0015706400000000, -0.0027945200000000 ] - [ 0.0015037500000000, 0.0000000000000000, -0.0007070200000000 ] - [ -0.0000526300000000, -0.0015706400000000, -0.0027945200000000 ] - [ -0.0217101600000000, 0.0000000000000000, -0.0065752900000000 ] - [ -0.0041416000000000, 0.0046774800000000, -0.0004259200000000 ] - [ -0.0041416000000000, -0.0046774800000000, -0.0004259200000000 ] - [ -0.0037847900000000, 0.0000000000000000, -0.0005421000000000 ] - [ -0.0016570300000000, -0.0003909400000000, -0.0002525700000000 ] - [ -0.0016570300000000, 0.0003909400000000, -0.0002525700000000 ] - [ -0.0014483100000000, -0.0001261900000000, -0.0005295600000000 ] - [ -0.0006932700000000, 0.0000000000000000, -0.0005168200000000 ] - [ -0.0014483100000000, 0.0001261900000000, -0.0005295600000000 ] - [ -0.0019934400000000, 0.0000000000000000, 0.0010411300000000 ] - [ -0.0008652500000000, -0.0004072000000000, 0.0007428900000000 ] - [ -0.0008652500000000, 0.0004072000000000, 0.0007428900000000 ] - [ -0.0050961300000000, 0.0000343900000000, -0.0008906100000000 ] - [ -0.0021938300000000, 0.0000000000000000, -0.0003835900000000 ] - [ -0.0050961300000000, -0.0000343900000000, -0.0008906100000000 ] - [ -0.0016695700000000, -0.0032699100000000, 0.0019775900000000 ] - [ -0.0000183100000000, 0.0000000000000000, 0.0004629400000000 ] - [ -0.0016695700000000, 0.0032699100000000, 0.0019775900000000 ] - [ -0.0266953600000000, 0.0000000000000000, -0.0004394500000000 ] - [ 0.0003138900000000, -0.0027605600000000, -0.0000704500000000 ] - [ 0.0003138900000000, 0.0027605600000000, -0.0000704500000000 ] - [ -0.0042164800000000, 0.0000000000000000, 0.0063426700000000 ] - [ -0.0001502200000000, -0.0005762900000000, 0.0001780300000000 ] - [ -0.0001502200000000, 0.0005762900000000, 0.0001780300000000 ] - [ -0.0018365400000000, -0.0037069700000000, -0.0016144400000000 ] - [ 0.0000720700000000, 0.0000000000000000, -0.0001554600000000 ] - [ -0.0018365400000000, 0.0037069700000000, -0.0016144400000000 ] - [ 0.0010753900000000, -0.0015073400000000, -0.0004049000000000 ] - [ 0.0007040400000000, 0.0000000000000000, -0.0003348100000000 ] - [ 0.0010753900000000, 0.0015073400000000, -0.0004049000000000 ] - [ -0.0039659500000000, 0.0000000000000000, -0.0072261800000000 ] - [ 0.0002130300000000, -0.0006061300000000, -0.0002397500000000 ] - [ 0.0002130300000000, 0.0006061300000000, -0.0002397500000000 ] - [ 0.0027420200000000, 0.0000000000000000, -0.0008969300000000 ] - [ 0.0012398200000000, -0.0000117300000000, -0.0005670900000000 ] - [ 0.0012398200000000, 0.0000117300000000, -0.0005670900000000 ] - [ 0.0060686000000000, -0.0013806300000000, -0.0010304200000000 ] - [ 0.0007623000000000, 0.0000000000000000, 0.0001580500000000 ] - [ 0.0060686000000000, 0.0013806300000000, -0.0010304200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014437900000000, 0.0012021500000000, 0.0031991400000000 ] - [ -0.0000168000000000, -0.0022046800000000, 0.0001570700000000 ] - [ -0.0014819200000000, 0.0011926800000000, -0.0028847600000000 ] - [ 0.0068917700000000, 0.0087499000000000, -0.0008319800000000 ] - [ 0.0001265800000000, -0.0082140800000000, 0.0000245500000000 ] - [ -0.0073111400000000, 0.0078421400000000, 0.0006215800000000 ] - [ -0.0001199700000000, 0.0016006300000000, 0.0000252000000000 ] - [ 0.0003602700000000, -0.0007971200000000, 0.0000475300000000 ] - [ -0.0006004200000000, -0.0008022900000000, 0.0000018600000000 ] - [ 0.0000163400000000, 0.0045212800000000, 0.0001596600000000 ] - [ 0.0018825700000000, -0.0021228100000000, -0.0014516100000000 ] - [ -0.0018339500000000, -0.0021312200000000, 0.0017362200000000 ] - [ -0.0003287200000000, 0.0008448500000000, 0.0005457100000000 ] - [ -0.0000115600000000, -0.0016531700000000, -0.0001492800000000 ] - [ 0.0003170800000000, 0.0008240400000000, -0.0008494600000000 ] - [ -0.0002992300000000, 0.0007047600000000, -0.0006129600000000 ] - [ 0.0001246600000000, -0.0013859500000000, -0.0000233000000000 ] - [ 0.0005616600000000, 0.0006852900000000, 0.0005717400000000 ] - [ -0.0001131500000000, 0.0176777700000000, -0.0000627400000000 ] - [ -0.0035501000000000, -0.0044816300000000, 0.0019770000000000 ] - [ 0.0032716800000000, -0.0044865800000000, -0.0019972700000000 ] - [ 0.0000331800000000, 0.0139676400000000, -0.0001088900000000 ] - [ -0.0027018900000000, -0.0037709600000000, -0.0028702600000000 ] - [ 0.0027024700000000, -0.0037769400000000, 0.0025328100000000 ] - [ 0.0044025600000000, 0.0010348600000000, -0.0039696100000000 ] - [ 0.0017991600000000, -0.0026221300000000, 0.0000126400000000 ] - [ -0.0008246100000000, 0.0010171700000000, 0.0040049000000000 ] - [ -0.0017908500000000, 0.0054753400000000, 0.0000048000000000 ] - [ -0.0003235400000000, -0.0027721400000000, 0.0032422000000000 ] - [ -0.0032534400000000, -0.0027693600000000, -0.0031748000000000 ] - [ -0.0010479100000000, 0.0008700900000000, -0.0000315600000000 ] - [ 0.0018018800000000, -0.0024399700000000, -0.0000184800000000 ] - [ 0.0046508000000000, 0.0008058300000000, -0.0000068500000000 ] - [ -0.0018148100000000, 0.0018548200000000, -0.0000153500000000 ] - [ -0.0024924500000000, -0.0009414800000000, 0.0001331100000000 ] - [ -0.0011132900000000, -0.0009522000000000, -0.0001651200000000 ] - [ 0.0009861000000000, -0.0583222900000000, -0.0000872900000000 ] - [ 0.0015455600000000, 0.0085518500000000, -0.0002428000000000 ] - [ -0.0010664500000000, 0.0084867900000000, -0.0005620500000000 ] - [ -0.0007250100000000, 0.0008365300000000, 0.0050616400000000 ] - [ -0.0002832200000000, 0.0017070100000000, 0.0001972900000000 ] - [ 0.0001730500000000, 0.0008725100000000, -0.0046622000000000 ] - [ -0.0010739700000000, -0.0004605600000000, 0.0001220600000000 ] - [ -0.0001020900000000, 0.0009381300000000, -0.0000918700000000 ] - [ 0.0008708900000000, -0.0004565300000000, -0.0003092100000000 ] - [ -0.0009342200000000, -0.0032709900000000, 0.0002513500000000 ] - [ -0.0008584600000000, 0.0016546100000000, 0.0007617800000000 ] - [ -0.0010126000000000, 0.0016602800000000, -0.0002527600000000 ] - [ -0.0001484500000000, -0.0021269100000000, -0.0000894800000000 ] - [ 0.0000959900000000, 0.0011020700000000, -0.0008549300000000 ] - [ -0.0003849500000000, 0.0011025200000000, 0.0006660100000000 ] - [ -0.0041600300000000, -0.0000813600000000, 0.0041369200000000 ] - [ 0.0001435800000000, 0.0019422800000000, -0.0000810600000000 ] - [ 0.0044347600000000, -0.0000629200000000, -0.0042798600000000 ] - [ -0.0029524300000000, -0.0016037100000000, -0.0028278600000000 ] - [ 0.0009363700000000, 0.0031711400000000, 0.0002458900000000 ] - [ 0.0047999100000000, -0.0015857400000000, 0.0032959300000000 ] - [ 0.0001566600000000, -0.0080344000000000, -0.0000707600000000 ] - [ -0.0056010200000000, 0.0078054700000000, -0.0009476700000000 ] - [ 0.0057462300000000, 0.0077436700000000, 0.0007638700000000 ] - [ 0.0002789800000000, -0.0009178300000000, 0.0001941400000000 ] - [ -0.0006084700000000, 0.0004325600000000, -0.0001652400000000 ] - [ 0.0011621800000000, 0.0004375000000000, 0.0005489300000000 ] - [ -0.0001049300000000, -0.0003530800000000, -0.0004986000000000 ] - [ -0.0002297300000000, 0.0007127300000000, -0.0004058800000000 ] - [ -0.0003595500000000, -0.0003482000000000, -0.0003121700000000 ] - [ 0.0002253600000000, -0.0008637500000000, 0.0004038900000000 ] - [ -0.0001830000000000, 0.0004302500000000, 0.0008387600000000 ] - [ 0.0006337100000000, 0.0004355800000000, -0.0000259100000000 ] - [ -0.0004642600000000, -0.0006964400000000, -0.0001451300000000 ] - [ -0.0002899400000000, 0.0016228400000000, -0.0001928500000000 ] - [ -0.0001230500000000, -0.0006842600000000, -0.0002480200000000 ] - [ 0.0014449500000000, -0.0007698000000000, -0.0005883600000000 ] - [ -0.0000988900000000, 0.0016883000000000, 0.0000912200000000 ] - [ -0.0016466100000000, -0.0007380400000000, 0.0007720100000000 ] - [ -0.0010148000000000, -0.0062944500000000, -0.0002531900000000 ] - [ 0.0006375400000000, 0.0008393100000000, -0.0001356600000000 ] - [ -0.0024949400000000, 0.0008595200000000, -0.0003685000000000 ] - [ -0.0001659600000000, -0.0007728500000000, 0.0001245000000000 ] - [ 0.0005025300000000, 0.0005891400000000, -0.0005810700000000 ] - [ -0.0007926900000000, 0.0005953900000000, 0.0007542600000000 ] - [ 0.0017026800000000, -0.0007786200000000, 0.0011494400000000 ] - [ 0.0001476200000000, 0.0014748800000000, 0.0000898800000000 ] - [ -0.0014096700000000, -0.0007449200000000, -0.0009682200000000 ] - [ 0.0009088000000000, -0.0005420900000000, -0.0002538500000000 ] - [ 0.0009350200000000, 0.0011645300000000, -0.0002531900000000 ] - [ 0.0009656900000000, -0.0005245900000000, -0.0002529600000000 ] - [ 0.0000810700000000, -0.0005751300000000, 0.0000540700000000 ] - [ 0.0007442800000000, 0.0005661900000000, 0.0006600800000000 ] - [ -0.0005406900000000, 0.0005729400000000, -0.0004757400000000 ] - [ 0.0002942900000000, -0.0018017700000000, -0.0001980400000000 ] - [ 0.0004737700000000, 0.0009798200000000, -0.0005712500000000 ] - [ 0.0001022400000000, 0.0009818300000000, 0.0001785700000000 ] - [ 0.0011404000000000, 0.0030828700000000, -0.0109468200000000 ] - [ -0.0002251200000000, 0.0027030600000000, 0.0003979800000000 ] - [ -0.0015717200000000, 0.0031205700000000, 0.0116665600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026670700000000, 0.0002800400000000, -0.0049895800000000 ] - [ -0.0003182800000000, 0.0000000000000000, -0.0012215300000000 ] - [ -0.0026670700000000, -0.0002800400000000, -0.0049895800000000 ] - [ -0.0020234100000000, 0.0016979000000000, 0.0160917400000000 ] - [ 0.0004278900000000, 0.0000000000000000, 0.0014719100000000 ] - [ -0.0020234100000000, -0.0016979000000000, 0.0160917400000000 ] - [ 0.0001699700000000, 0.0000000000000000, -0.0023799100000000 ] - [ -0.0000344300000000, -0.0002801700000000, -0.0013869800000000 ] - [ -0.0000344300000000, 0.0002801700000000, -0.0013869800000000 ] - [ 0.0017830900000000, 0.0000000000000000, 0.0032430600000000 ] - [ 0.0002232400000000, -0.0010453800000000, 0.0019236600000000 ] - [ 0.0002232400000000, 0.0010453800000000, 0.0019236600000000 ] - [ 0.0013826100000000, 0.0014363100000000, -0.0019101200000000 ] - [ 0.0000978200000000, 0.0000000000000000, -0.0009228900000000 ] - [ 0.0013826100000000, -0.0014363100000000, -0.0019101200000000 ] - [ -0.0019137900000000, -0.0018673100000000, -0.0018000900000000 ] - [ -0.0000587000000000, 0.0000000000000000, -0.0005680300000000 ] - [ -0.0019137900000000, 0.0018673100000000, -0.0018000900000000 ] - [ 0.0067753200000000, 0.0000000000000000, 0.0107488100000000 ] - [ 0.0021459200000000, 0.0037225500000000, 0.0015891400000000 ] - [ 0.0021459200000000, -0.0037225500000000, 0.0015891400000000 ] - [ -0.0043246600000000, 0.0000000000000000, 0.0082106600000000 ] - [ -0.0010631200000000, -0.0041047300000000, 0.0015861300000000 ] - [ -0.0010631200000000, 0.0041047300000000, 0.0015861300000000 ] - [ 0.0081658400000000, -0.0026973900000000, -0.0044964400000000 ] - [ 0.0021888500000000, 0.0000000000000000, -0.0002624900000000 ] - [ 0.0081658400000000, 0.0026973900000000, -0.0044964400000000 ] - [ -0.0035936600000000, 0.0000000000000000, -0.0014147000000000 ] - [ -0.0024929200000000, 0.0007328800000000, -0.0004435300000000 ] - [ -0.0024929200000000, -0.0007328800000000, -0.0004435300000000 ] - [ 0.0014048100000000, -0.0006407800000000, 0.0066272100000000 ] - [ 0.0018462900000000, 0.0000000000000000, 0.0017612700000000 ] - [ 0.0014048100000000, 0.0006407800000000, 0.0066272100000000 ] - [ -0.0009751300000000, 0.0000000000000000, -0.0092620900000000 ] - [ -0.0014118400000000, -0.0003144800000000, -0.0029109000000000 ] - [ -0.0014118400000000, 0.0003144800000000, -0.0029109000000000 ] - [ -0.0091173500000000, 0.0000000000000000, -0.0741179100000000 ] - [ -0.0005885200000000, -0.0001787000000000, -0.0033687600000000 ] - [ -0.0005885200000000, 0.0001787000000000, -0.0033687600000000 ] - [ -0.0032184200000000, 0.0072944900000000, 0.0065295500000000 ] - [ -0.0005027100000000, 0.0000000000000000, 0.0001666000000000 ] - [ -0.0032184200000000, -0.0072944900000000, 0.0065295500000000 ] - [ -0.0002263700000000, 0.0002091800000000, 0.0029952600000000 ] - [ 0.0000232500000000, 0.0000000000000000, 0.0010470600000000 ] - [ -0.0002263700000000, -0.0002091800000000, 0.0029952600000000 ] - [ -0.0027547500000000, 0.0000000000000000, 0.0014358200000000 ] - [ -0.0017366400000000, 0.0013596000000000, 0.0005633300000000 ] - [ -0.0017366400000000, -0.0013596000000000, 0.0005633300000000 ] - [ 0.0005722600000000, 0.0000000000000000, 0.0014113500000000 ] - [ 0.0002416800000000, -0.0003303900000000, 0.0009787800000000 ] - [ 0.0002416800000000, 0.0003303900000000, 0.0009787800000000 ] - [ -0.0021164800000000, 0.0017727800000000, -0.0022140100000000 ] - [ 0.0002568900000000, 0.0000000000000000, -0.0012085400000000 ] - [ -0.0021164800000000, -0.0017727800000000, -0.0022140100000000 ] - [ 0.0021565600000000, -0.0004846000000000, 0.0004568700000000 ] - [ 0.0007333700000000, 0.0000000000000000, 0.0004469700000000 ] - [ 0.0021565600000000, 0.0004846000000000, 0.0004568700000000 ] - [ 0.0058324700000000, 0.0000000000000000, -0.0041001400000000 ] - [ 0.0019638900000000, -0.0019531800000000, -0.0009012500000000 ] - [ 0.0019638900000000, 0.0019531800000000, -0.0009012500000000 ] - [ 0.0002150600000000, 0.0000000000000000, 0.0003237300000000 ] - [ 0.0003078400000000, -0.0003201100000000, 0.0003372900000000 ] - [ 0.0003078400000000, 0.0003201100000000, 0.0003372900000000 ] - [ -0.0003494300000000, 0.0000945500000000, 0.0010119600000000 ] - [ -0.0003396700000000, 0.0000000000000000, 0.0003408800000000 ] - [ -0.0003494300000000, -0.0000945500000000, 0.0010119600000000 ] - [ 0.0008669500000000, 0.0000000000000000, 0.0004596900000000 ] - [ 0.0005692000000000, 0.0004342300000000, 0.0005362200000000 ] - [ 0.0005692000000000, -0.0004342300000000, 0.0005362200000000 ] - [ -0.0003207400000000, 0.0000293000000000, -0.0010753300000000 ] - [ -0.0003777500000000, 0.0000000000000000, -0.0008371600000000 ] - [ -0.0003207400000000, -0.0000293000000000, -0.0010753300000000 ] - [ -0.0043442000000000, -0.0027909600000000, -0.0021546900000000 ] - [ -0.0011464500000000, 0.0000000000000000, -0.0006527000000000 ] - [ -0.0043442000000000, 0.0027909600000000, -0.0021546900000000 ] - [ 0.0002234200000000, 0.0000000000000000, -0.0080174300000000 ] - [ -0.0011716700000000, 0.0003702900000000, -0.0022747100000000 ] - [ -0.0011716700000000, -0.0003702900000000, -0.0022747100000000 ] - [ -0.0042421100000000, 0.0000000000000000, 0.0104840900000000 ] - [ -0.0002558400000000, -0.0004221900000000, 0.0012458400000000 ] - [ -0.0002558400000000, 0.0004221900000000, 0.0012458400000000 ] - [ 0.0048864100000000, 0.0041465500000000, -0.0018571800000000 ] - [ 0.0009651500000000, 0.0000000000000000, -0.0005497900000000 ] - [ 0.0048864100000000, -0.0041465500000000, -0.0018571800000000 ] - [ 0.0009400300000000, 0.0001613800000000, 0.0018919600000000 ] - [ 0.0008826000000000, 0.0000000000000000, 0.0005827600000000 ] - [ 0.0009400300000000, -0.0001613800000000, 0.0018919600000000 ] - [ 0.0050637000000000, 0.0000000000000000, 0.0128463500000000 ] - [ 0.0002914900000000, 0.0007169100000000, 0.0013767000000000 ] - [ 0.0002914900000000, -0.0007169100000000, 0.0013767000000000 ] - [ -0.0007411100000000, 0.0000000000000000, 0.0019914800000000 ] - [ -0.0001932200000000, -0.0003545000000000, 0.0013932800000000 ] - [ -0.0001932200000000, 0.0003545000000000, 0.0013932800000000 ] - [ 0.0012249900000000, -0.0112418300000000, 0.0087751200000000 ] - [ 0.0000151900000000, 0.0000000000000000, 0.0002898800000000 ] - [ 0.0012249900000000, 0.0112418300000000, 0.0087751200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0026650600000000, -0.0002844200000000, 0.0052857300000000 ] - [ 0.0002999900000000, 0.0000000000000000, 0.0015150000000000 ] - [ 0.0026650600000000, 0.0002844200000000, 0.0052857300000000 ] - [ 0.0021713000000000, -0.0015277900000000, -0.0160706400000000 ] - [ -0.0001759300000000, 0.0000000000000000, -0.0014310000000000 ] - [ 0.0021713000000000, 0.0015277900000000, -0.0160706400000000 ] - [ -0.0004209200000000, 0.0000000000000000, 0.0024167600000000 ] - [ -0.0002158400000000, 0.0002762600000000, 0.0014285700000000 ] - [ -0.0002158400000000, -0.0002762600000000, 0.0014285700000000 ] - [ -0.0017763500000000, 0.0000000000000000, -0.0028937600000000 ] - [ -0.0002081300000000, 0.0010484300000000, -0.0015985900000000 ] - [ -0.0002081300000000, -0.0010484300000000, -0.0015985900000000 ] - [ -0.0014338500000000, -0.0014492600000000, 0.0015996800000000 ] - [ -0.0001347000000000, 0.0000000000000000, 0.0006130900000000 ] - [ -0.0014338500000000, 0.0014492600000000, 0.0015996800000000 ] - [ 0.0021361900000000, 0.0018492500000000, 0.0017537100000000 ] - [ 0.0002991800000000, 0.0000000000000000, 0.0005256300000000 ] - [ 0.0021361900000000, -0.0018492500000000, 0.0017537100000000 ] - [ -0.0062118900000000, 0.0000000000000000, -0.0118462100000000 ] - [ -0.0023820300000000, -0.0037336900000000, -0.0016605700000000 ] - [ -0.0023820300000000, 0.0037336900000000, -0.0016605700000000 ] - [ 0.0051441200000000, 0.0000000000000000, -0.0074755400000000 ] - [ 0.0011027700000000, 0.0040855800000000, -0.0018579800000000 ] - [ 0.0011027700000000, -0.0040855800000000, -0.0018579800000000 ] - [ -0.0045153600000000, 0.0026776400000000, 0.0045408800000000 ] - [ 0.0014161600000000, 0.0000000000000000, 0.0003106500000000 ] - [ -0.0045153600000000, -0.0026776400000000, 0.0045408800000000 ] - [ -0.0000206100000000, 0.0000000000000000, 0.0013902400000000 ] - [ -0.0011212200000000, -0.0007253700000000, 0.0004462200000000 ] - [ -0.0011212200000000, 0.0007253700000000, 0.0004462200000000 ] - [ 0.0021856100000000, 0.0006646500000000, -0.0066548200000000 ] - [ 0.0017450200000000, 0.0000000000000000, -0.0017974800000000 ] - [ 0.0021856100000000, -0.0006646500000000, -0.0066548200000000 ] - [ -0.0026039500000000, 0.0000000000000000, 0.0092092700000000 ] - [ -0.0021859500000000, 0.0003008300000000, 0.0028681100000000 ] - [ -0.0021859500000000, -0.0003008300000000, 0.0028681100000000 ] - [ 0.0080017500000000, 0.0000000000000000, 0.0733720700000000 ] - [ 0.0010257000000000, 0.0001405400000000, 0.0025547700000000 ] - [ 0.0010257000000000, -0.0001405400000000, 0.0025547700000000 ] - [ 0.0026213600000000, -0.0072173300000000, -0.0061031200000000 ] - [ -0.0000712000000000, 0.0000000000000000, 0.0002161200000000 ] - [ 0.0026213600000000, 0.0072173300000000, -0.0061031200000000 ] - [ 0.0000239000000000, -0.0002068500000000, -0.0031741100000000 ] - [ -0.0002231000000000, 0.0000000000000000, -0.0012291100000000 ] - [ 0.0000239000000000, 0.0002068500000000, -0.0031741100000000 ] - [ 0.0008665400000000, 0.0000000000000000, -0.0009333600000000 ] - [ -0.0001408200000000, -0.0013554200000000, -0.0000653400000000 ] - [ -0.0001408200000000, 0.0013554200000000, -0.0000653400000000 ] - [ -0.0008806000000000, 0.0000000000000000, -0.0015666300000000 ] - [ -0.0005418800000000, 0.0003303800000000, -0.0011438000000000 ] - [ -0.0005418800000000, -0.0003303800000000, -0.0011438000000000 ] - [ 0.0024137400000000, -0.0017722300000000, 0.0019893700000000 ] - [ 0.0000354300000000, 0.0000000000000000, 0.0010158800000000 ] - [ 0.0024137400000000, 0.0017722300000000, 0.0019893700000000 ] - [ -0.0002776000000000, 0.0004769800000000, 0.0000800100000000 ] - [ 0.0011355000000000, 0.0000000000000000, 0.0000721100000000 ] - [ -0.0002776000000000, -0.0004769800000000, 0.0000800100000000 ] - [ -0.0055224500000000, 0.0000000000000000, 0.0039810600000000 ] - [ -0.0017216400000000, 0.0019114300000000, 0.0007200200000000 ] - [ -0.0017216400000000, -0.0019114300000000, 0.0007200200000000 ] - [ 0.0003801200000000, 0.0000000000000000, 0.0000750500000000 ] - [ 0.0002768100000000, 0.0003229300000000, 0.0000571100000000 ] - [ 0.0002768100000000, -0.0003229300000000, 0.0000571100000000 ] - [ -0.0001014700000000, -0.0000918800000000, -0.0018191600000000 ] - [ -0.0001158300000000, 0.0000000000000000, -0.0011489600000000 ] - [ -0.0001014700000000, 0.0000918800000000, -0.0018191600000000 ] - [ -0.0003967600000000, 0.0000000000000000, 0.0003399600000000 ] - [ -0.0001038900000000, -0.0004304400000000, 0.0002669200000000 ] - [ -0.0001038900000000, 0.0004304400000000, 0.0002669200000000 ] - [ -0.0002340600000000, -0.0000346800000000, 0.0006828700000000 ] - [ -0.0001810800000000, 0.0000000000000000, 0.0004459700000000 ] - [ -0.0002340600000000, 0.0000346800000000, 0.0006828700000000 ] - [ 0.0041565500000000, 0.0028190900000000, 0.0023569100000000 ] - [ 0.0009458900000000, 0.0000000000000000, 0.0008392400000000 ] - [ 0.0041565500000000, -0.0028190900000000, 0.0023569100000000 ] - [ -0.0022140000000000, 0.0000000000000000, 0.0074966100000000 ] - [ -0.0007020900000000, -0.0003670300000000, 0.0017660400000000 ] - [ -0.0007020900000000, 0.0003670300000000, 0.0017660400000000 ] - [ 0.0039903000000000, 0.0000000000000000, -0.0103777100000000 ] - [ -0.0000340700000000, 0.0004275000000000, -0.0010630900000000 ] - [ -0.0000340700000000, -0.0004275000000000, -0.0010630900000000 ] - [ -0.0045670600000000, -0.0041010800000000, 0.0020068300000000 ] - [ -0.0006707300000000, 0.0000000000000000, 0.0007211100000000 ] - [ -0.0045670600000000, 0.0041010800000000, 0.0020068300000000 ] - [ 0.0009350800000000, -0.0001440700000000, -0.0023941800000000 ] - [ 0.0009935000000000, 0.0000000000000000, -0.0010870000000000 ] - [ 0.0009350800000000, 0.0001440700000000, -0.0023941800000000 ] - [ -0.0048141300000000, 0.0000000000000000, -0.0125612000000000 ] - [ -0.0000882800000000, -0.0007096800000000, -0.0011966600000000 ] - [ -0.0000882800000000, 0.0007096800000000, -0.0011966600000000 ] - [ 0.0012880400000000, 0.0000000000000000, -0.0023724500000000 ] - [ 0.0007563200000000, 0.0003594300000000, -0.0017794900000000 ] - [ 0.0007563200000000, -0.0003594300000000, -0.0017794900000000 ] - [ -0.0017090900000000, 0.0113722400000000, -0.0080052200000000 ] - [ -0.0004794000000000, 0.0000000000000000, 0.0005306700000000 ] - [ -0.0017090900000000, -0.0113722400000000, -0.0080052200000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0050537600000000, 0.0000000000000000, 0.0063875100000000 ] - [ 0.0016817800000000, 0.0006572600000000, 0.0011811900000000 ] - [ 0.0016817800000000, -0.0006572600000000, 0.0011811900000000 ] - [ 0.0067422600000000, 0.0000000000000000, -0.0061617900000000 ] - [ 0.0024679300000000, -0.0000398300000000, -0.0006297600000000 ] - [ 0.0024679300000000, 0.0000398300000000, -0.0006297600000000 ] - [ -0.0068428900000000, -0.0045901100000000, 0.0028529100000000 ] - [ -0.0068428900000000, 0.0045901100000000, 0.0028529100000000 ] - [ -0.0018821300000000, 0.0000000000000000, 0.0001813800000000 ] - [ -0.0073450200000000, -0.0045670300000000, -0.0038190500000000 ] - [ -0.0073450200000000, 0.0045670300000000, -0.0038190500000000 ] - [ -0.0021642900000000, 0.0000000000000000, -0.0004333500000000 ] - [ -0.0024814200000000, 0.0000000000000000, 0.0004784300000000 ] - [ -0.0015141600000000, -0.0001624600000000, 0.0002385400000000 ] - [ -0.0015141600000000, 0.0001624600000000, 0.0002385400000000 ] - [ -0.0101006100000000, 0.0000000000000000, -0.0048983700000000 ] - [ -0.0036550800000000, -0.0015679100000000, -0.0013316600000000 ] - [ -0.0036550800000000, 0.0015679100000000, -0.0013316600000000 ] - [ 0.0015333500000000, 0.0002102900000000, 0.0015205300000000 ] - [ 0.0015333500000000, -0.0002102900000000, 0.0015205300000000 ] - [ 0.0008827200000000, 0.0000000000000000, 0.0003993800000000 ] - [ 0.0060936200000000, 0.0080058500000000, 0.0000419400000000 ] - [ 0.0060936200000000, -0.0080058500000000, 0.0000419400000000 ] - [ 0.0027098600000000, 0.0000000000000000, -0.0005918400000000 ] - [ 0.1810881400000000, 0.0000000000000000, -0.0303538500000000 ] - [ 0.0070532200000000, 0.0081854400000000, -0.0011191300000000 ] - [ 0.0070532200000000, -0.0081854400000000, -0.0011191300000000 ] - [ -0.0034133300000000, -0.0005554400000000, 0.0003922700000000 ] - [ -0.0034133300000000, 0.0005554400000000, 0.0003922700000000 ] - [ -0.0026013100000000, 0.0000000000000000, 0.0002170300000000 ] - [ -0.0025359900000000, 0.0000000000000000, 0.0079964900000000 ] - [ -0.0009346900000000, -0.0017742500000000, 0.0020370900000000 ] - [ -0.0009346900000000, 0.0017742500000000, 0.0020370900000000 ] - [ 0.0007701200000000, 0.0028756400000000, -0.0073146900000000 ] - [ 0.0007701200000000, -0.0028756400000000, -0.0073146900000000 ] - [ -0.0005072400000000, 0.0000000000000000, -0.0007487600000000 ] - [ -0.0040313500000000, -0.0004247700000000, -0.0032872500000000 ] - [ -0.0040313500000000, 0.0004247700000000, -0.0032872500000000 ] - [ -0.0007870800000000, 0.0000000000000000, -0.0006190200000000 ] - [ -0.2425958500000000, 0.0000000000000000, 0.0514680100000000 ] - [ -0.0059857800000000, 0.0018191500000000, 0.0023370800000000 ] - [ -0.0059857800000000, -0.0018191500000000, 0.0023370800000000 ] - [ 0.0047228100000000, 0.0000000000000000, -0.0262352200000000 ] - [ -0.0002464500000000, -0.0017218500000000, -0.0016913300000000 ] - [ -0.0002464500000000, 0.0017218500000000, -0.0016913300000000 ] - [ 0.0046663700000000, 0.0208048900000000, 0.0002176800000000 ] - [ 0.0046663700000000, -0.0208048900000000, 0.0002176800000000 ] - [ 0.0006719100000000, 0.0000000000000000, 0.0003575200000000 ] - [ -0.0003068000000000, 0.0014536000000000, -0.0021305200000000 ] - [ -0.0003068000000000, -0.0014536000000000, -0.0021305200000000 ] - [ -0.0001567200000000, 0.0000000000000000, -0.0005854700000000 ] - [ 0.0114160100000000, 0.0000000000000000, 0.0190556800000000 ] - [ 0.0000865400000000, -0.0018996900000000, 0.0019064300000000 ] - [ 0.0000865400000000, 0.0018996900000000, 0.0019064300000000 ] - [ 0.0012727200000000, 0.0000000000000000, -0.0000633300000000 ] - [ 0.0007489800000000, -0.0006439600000000, 0.0000519300000000 ] - [ 0.0007489800000000, 0.0006439600000000, 0.0000519300000000 ] - [ -0.0004127000000000, 0.0011527800000000, 0.0017133700000000 ] - [ -0.0004127000000000, -0.0011527800000000, 0.0017133700000000 ] - [ -0.0001663900000000, 0.0000000000000000, 0.0002356200000000 ] - [ 0.0018081600000000, -0.0000617200000000, 0.0002108000000000 ] - [ 0.0018081600000000, 0.0000617200000000, 0.0002108000000000 ] - [ 0.0011183800000000, 0.0000000000000000, 0.0002300800000000 ] - [ 0.0038216700000000, 0.0000000000000000, -0.0003187300000000 ] - [ 0.0017066900000000, -0.0008801300000000, -0.0004183100000000 ] - [ 0.0017066900000000, 0.0008801300000000, -0.0004183100000000 ] - [ 0.0050308400000000, -0.0001742000000000, 0.0004493100000000 ] - [ 0.0050308400000000, 0.0001742000000000, 0.0004493100000000 ] - [ 0.0021345100000000, 0.0000000000000000, 0.0005023700000000 ] - [ 0.0059168900000000, 0.0000000000000000, 0.0014074100000000 ] - [ 0.0024108000000000, -0.0007722600000000, 0.0007284300000000 ] - [ 0.0024108000000000, 0.0007722600000000, 0.0007284300000000 ] - [ -0.0015764800000000, 0.0000000000000000, -0.0024466500000000 ] - [ -0.0003201100000000, 0.0004471200000000, -0.0009165300000000 ] - [ -0.0003201100000000, -0.0004471200000000, -0.0009165300000000 ] - [ 0.0006264700000000, -0.0018206500000000, -0.0034222400000000 ] - [ 0.0006264700000000, 0.0018206500000000, -0.0034222400000000 ] - [ -0.0014530100000000, 0.0000000000000000, -0.0011934600000000 ] - [ 0.0004492800000000, -0.0003377900000000, 0.0007145100000000 ] - [ 0.0004492800000000, 0.0003377900000000, 0.0007145100000000 ] - [ 0.0000716400000000, 0.0000000000000000, 0.0002038000000000 ] - [ 0.0243498000000000, 0.0000000000000000, -0.0111698400000000 ] - [ 0.0040305000000000, 0.0049322400000000, -0.0002093700000000 ] - [ 0.0040305000000000, -0.0049322400000000, -0.0002093700000000 ] - [ 0.0021126400000000, 0.0000000000000000, 0.0021156400000000 ] - [ 0.0011976100000000, 0.0012501500000000, 0.0006847100000000 ] - [ 0.0011976100000000, -0.0012501500000000, 0.0006847100000000 ] - [ 0.0066303900000000, -0.0052617800000000, 0.0059413300000000 ] - [ 0.0066303900000000, 0.0052617800000000, 0.0059413300000000 ] - [ -0.0000075700000000, 0.0000000000000000, 0.0008542700000000 ] - [ -0.0034762300000000, 0.0006833400000000, 0.0003028600000000 ] - [ -0.0034762300000000, -0.0006833400000000, 0.0003028600000000 ] - [ -0.0010446700000000, 0.0000000000000000, -0.0000018500000000 ] - [ -0.0026783400000000, 0.0000000000000000, -0.0006024400000000 ] - [ -0.0011813700000000, 0.0001824900000000, -0.0000663900000000 ] - [ -0.0011813700000000, -0.0001824900000000, -0.0000663900000000 ]- atom: 40 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0051529200000000, 0.0000000000000000, -0.0061349300000000 ] - [ -0.0017335600000000, -0.0006556000000000, -0.0008856400000000 ] - [ -0.0017335600000000, 0.0006556000000000, -0.0008856400000000 ] - [ -0.0066075600000000, 0.0000000000000000, 0.0061688200000000 ] - [ -0.0022552700000000, 0.0000550100000000, 0.0006759900000000 ] - [ -0.0022552700000000, -0.0000550100000000, 0.0006759900000000 ] - [ 0.0066486000000000, 0.0046456200000000, -0.0028371300000000 ] - [ 0.0066486000000000, -0.0046456200000000, -0.0028371300000000 ] - [ 0.0016416200000000, 0.0000000000000000, -0.0001398800000000 ] - [ 0.0074109300000000, 0.0046162600000000, 0.0041607400000000 ] - [ 0.0074109300000000, -0.0046162600000000, 0.0041607400000000 ] - [ 0.0021999500000000, 0.0000000000000000, 0.0007437400000000 ] - [ 0.0024737600000000, 0.0000000000000000, -0.0007826600000000 ] - [ 0.0014994800000000, 0.0001629800000000, -0.0005464700000000 ] - [ 0.0014994800000000, -0.0001629800000000, -0.0005464700000000 ] - [ 0.0103826000000000, 0.0000000000000000, 0.0048370700000000 ] - [ 0.0039284200000000, 0.0015674300000000, 0.0012929400000000 ] - [ 0.0039284200000000, -0.0015674300000000, 0.0012929400000000 ] - [ -0.0017609200000000, -0.0002055000000000, -0.0015833400000000 ] - [ -0.0017609200000000, 0.0002055000000000, -0.0015833400000000 ] - [ -0.0011249600000000, 0.0000000000000000, -0.0004482200000000 ] - [ -0.0057924200000000, -0.0084760700000000, -0.0005806500000000 ] - [ -0.0057924200000000, 0.0084760700000000, -0.0005806500000000 ] - [ -0.0026759300000000, 0.0000000000000000, 0.0002872900000000 ] - [ -0.1875678100000000, 0.0000000000000000, 0.0330762900000000 ] - [ -0.0035337200000000, -0.0082255000000000, 0.0011733900000000 ] - [ -0.0035337200000000, 0.0082255000000000, 0.0011733900000000 ] - [ -0.0001802000000000, 0.0005615900000000, -0.0003623700000000 ] - [ -0.0001802000000000, -0.0005615900000000, -0.0003623700000000 ] - [ -0.0009957200000000, 0.0000000000000000, -0.0001832600000000 ] - [ 0.0061836700000000, 0.0000000000000000, -0.0080111400000000 ] - [ 0.0045527300000000, 0.0017755200000000, -0.0020800600000000 ] - [ 0.0045527300000000, -0.0017755200000000, -0.0020800600000000 ] - [ -0.0043243000000000, -0.0029067100000000, 0.0073216300000000 ] - [ -0.0043243000000000, 0.0029067100000000, 0.0073216300000000 ] - [ -0.0030904100000000, 0.0000000000000000, 0.0007163300000000 ] - [ 0.0044902800000000, 0.0004732300000000, 0.0025526600000000 ] - [ 0.0044902800000000, -0.0004732300000000, 0.0025526600000000 ] - [ 0.0012500500000000, 0.0000000000000000, -0.0001873200000000 ] - [ 0.2513038400000000, 0.0000000000000000, -0.0533990100000000 ] - [ 0.0054502800000000, -0.0018628400000000, -0.0019557500000000 ] - [ 0.0054502800000000, 0.0018628400000000, -0.0019557500000000 ] - [ -0.0049438200000000, 0.0000000000000000, 0.0264699000000000 ] - [ 0.0000544900000000, 0.0017360500000000, 0.0015218300000000 ] - [ 0.0000544900000000, -0.0017360500000000, 0.0015218300000000 ] - [ -0.0065402100000000, -0.0210656300000000, 0.0002717100000000 ] - [ -0.0065402100000000, 0.0210656300000000, 0.0002717100000000 ] - [ -0.0025556100000000, 0.0000000000000000, 0.0001458900000000 ] - [ 0.0000222500000000, -0.0014694100000000, 0.0019754400000000 ] - [ 0.0000222500000000, 0.0014694100000000, 0.0019754400000000 ] - [ -0.0001310500000000, 0.0000000000000000, 0.0004132100000000 ] - [ -0.0111841200000000, 0.0000000000000000, -0.0194932800000000 ] - [ 0.0002164900000000, 0.0019149700000000, -0.0021031500000000 ] - [ 0.0002164900000000, -0.0019149700000000, -0.0021031500000000 ] - [ 0.0006029700000000, 0.0000000000000000, 0.0005759100000000 ] - [ 0.0011285100000000, 0.0006503300000000, 0.0004568000000000 ] - [ 0.0011285100000000, -0.0006503300000000, 0.0004568000000000 ] - [ 0.0006312400000000, -0.0011617500000000, -0.0019096000000000 ] - [ 0.0006312400000000, 0.0011617500000000, -0.0019096000000000 ] - [ 0.0003767700000000, 0.0000000000000000, -0.0004213300000000 ] - [ -0.0012460400000000, 0.0000600900000000, 0.0001769100000000 ] - [ -0.0012460400000000, -0.0000600900000000, 0.0001769100000000 ] - [ -0.0005516000000000, 0.0000000000000000, 0.0001589400000000 ] - [ -0.0043088200000000, 0.0000000000000000, -0.0004836000000000 ] - [ -0.0021768500000000, 0.0008905100000000, -0.0003871800000000 ] - [ -0.0021768500000000, -0.0008905100000000, -0.0003871800000000 ] - [ -0.0045992800000000, 0.0001669300000000, 0.0003623800000000 ] - [ -0.0045992800000000, -0.0001669300000000, 0.0003623800000000 ] - [ -0.0016838000000000, 0.0000000000000000, 0.0003055300000000 ] - [ -0.0065046600000000, 0.0000000000000000, -0.0018099700000000 ] - [ -0.0029937100000000, 0.0007800500000000, -0.0011242300000000 ] - [ -0.0029937100000000, -0.0007800500000000, -0.0011242300000000 ] - [ 0.0013588700000000, 0.0000000000000000, 0.0026195800000000 ] - [ 0.0001156300000000, -0.0004489600000000, 0.0011022500000000 ] - [ 0.0001156300000000, 0.0004489600000000, 0.0011022500000000 ] - [ -0.0025188100000000, 0.0018126700000000, 0.0029307700000000 ] - [ -0.0025188100000000, -0.0018126700000000, 0.0029307700000000 ] - [ -0.0004213800000000, 0.0000000000000000, 0.0006935100000000 ] - [ -0.0007510700000000, 0.0003380300000000, -0.0005383800000000 ] - [ -0.0007510700000000, -0.0003380300000000, -0.0005383800000000 ] - [ -0.0003671700000000, 0.0000000000000000, -0.0000254200000000 ] - [ -0.0237430600000000, 0.0000000000000000, 0.0111774200000000 ] - [ -0.0037470300000000, -0.0049503500000000, 0.0003947200000000 ] - [ -0.0037470300000000, 0.0049503500000000, 0.0003947200000000 ] - [ -0.0002605100000000, 0.0000000000000000, -0.0026262600000000 ] - [ 0.0006685200000000, -0.0012552800000000, -0.0011903000000000 ] - [ 0.0006685200000000, 0.0012552800000000, -0.0011903000000000 ] - [ -0.0064420400000000, 0.0052341600000000, -0.0057491500000000 ] - [ -0.0064420400000000, -0.0052341600000000, -0.0057491500000000 ] - [ 0.0002010500000000, 0.0000000000000000, -0.0006767700000000 ] - [ 0.0040653300000000, -0.0006735500000000, -0.0007225100000000 ] - [ 0.0040653300000000, 0.0006735500000000, -0.0007225100000000 ] - [ 0.0016219800000000, 0.0000000000000000, -0.0003872900000000 ] - [ 0.0022388600000000, 0.0000000000000000, 0.0014265400000000 ] - [ 0.0007296900000000, -0.0001891300000000, 0.0008829400000000 ] - [ 0.0007296900000000, 0.0001891300000000, 0.0008829400000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000010000000000, 0.0024969600000000, 0.0001808400000000 ] - [ 0.0006155200000000, -0.0012280400000000, -0.0003034600000000 ] - [ -0.0006372200000000, -0.0012407100000000, 0.0006086500000000 ] - [ 0.0001382200000000, 0.0056941400000000, -0.0000154600000000 ] - [ 0.0016503000000000, -0.0024269000000000, 0.0011277600000000 ] - [ -0.0013860800000000, -0.0024306900000000, -0.0010735700000000 ] - [ -0.0006141400000000, 0.0006635200000000, 0.0011363100000000 ] - [ 0.0003303400000000, 0.0007114900000000, -0.0010845500000000 ] - [ -0.0001249200000000, -0.0014941600000000, 0.0000202500000000 ] - [ -0.0006604200000000, 0.0008658200000000, -0.0007753900000000 ] - [ 0.0006546000000000, 0.0009177800000000, 0.0010631500000000 ] - [ 0.0000107900000000, -0.0019908800000000, 0.0001514100000000 ] - [ -0.0000184200000000, 0.0013860200000000, -0.0001465000000000 ] - [ -0.0004414100000000, -0.0006928200000000, -0.0002593400000000 ] - [ 0.0004048700000000, -0.0006970900000000, -0.0000387700000000 ] - [ 0.0001197800000000, 0.0053826200000000, -0.0000197000000000 ] - [ -0.0019870300000000, -0.0026167200000000, -0.0012484700000000 ] - [ 0.0022096900000000, -0.0026217600000000, 0.0011855000000000 ] - [ 0.0007190700000000, 0.0009539100000000, -0.0019279500000000 ] - [ -0.0009576600000000, 0.0009616700000000, 0.0018991400000000 ] - [ -0.0001204800000000, -0.0017856300000000, -0.0000180800000000 ] - [ 0.0055294300000000, 0.0096386800000000, -0.0001366600000000 ] - [ -0.0049718300000000, 0.0104813000000000, -0.0005884200000000 ] - [ 0.0000129800000000, -0.0069337500000000, -0.0001481500000000 ] - [ 0.0022253000000000, 0.0280156800000000, -0.0000215700000000 ] - [ 0.0070721000000000, -0.0050384200000000, -0.0013730000000000 ] - [ -0.0033958300000000, -0.0050471000000000, 0.0013873900000000 ] - [ -0.0018372300000000, 0.0004693000000000, -0.0001723800000000 ] - [ -0.0017694800000000, 0.0004783700000000, 0.0002141800000000 ] - [ -0.0018011300000000, -0.0009374300000000, 0.0000202400000000 ] - [ 0.0017834000000000, 0.0047679500000000, -0.0000310700000000 ] - [ 0.0006157000000000, -0.0024688100000000, 0.0028833900000000 ] - [ 0.0029599500000000, -0.0024612000000000, -0.0028931900000000 ] - [ 0.0000182900000000, 0.0003153900000000, 0.0058727500000000 ] - [ -0.0035979500000000, 0.0003407100000000, -0.0059357300000000 ] - [ -0.0017984700000000, -0.0026171300000000, -0.0000262100000000 ] - [ 0.0018577300000000, 0.0008664200000000, 0.0068277300000000 ] - [ -0.0014310100000000, 0.0008424700000000, -0.0076838000000000 ] - [ 0.0002246500000000, 0.0017069300000000, -0.0004107900000000 ] - [ -0.0012930800000000, -0.0514081600000000, 0.0007225100000000 ] - [ -0.0021416200000000, 0.0074267300000000, 0.0006352400000000 ] - [ 0.0015402500000000, 0.0073577700000000, -0.0002344700000000 ] - [ -0.0000835600000000, -0.0005670700000000, -0.0002032800000000 ] - [ -0.0006903100000000, 0.0006309300000000, 0.0006764200000000 ] - [ 0.0004840100000000, 0.0006427100000000, -0.0008552900000000 ] - [ 0.0043388400000000, -0.0051855200000000, -0.0008424100000000 ] - [ -0.0062614700000000, -0.0052891400000000, 0.0013614900000000 ] - [ -0.0009351200000000, 0.0023297500000000, 0.0002539300000000 ] - [ -0.0000664800000000, -0.0003153800000000, -0.0003788900000000 ] - [ -0.0002253300000000, -0.0003306700000000, 0.0001868400000000 ] - [ -0.0001456000000000, 0.0007792000000000, -0.0000890200000000 ] - [ 0.0001886200000000, -0.0028740600000000, -0.0000153300000000 ] - [ -0.0007545500000000, 0.0007347000000000, -0.0005244000000000 ] - [ 0.0010392400000000, 0.0007467200000000, 0.0003492200000000 ] - [ 0.0009384400000000, -0.0007523800000000, 0.0002513000000000 ] - [ 0.0005606700000000, 0.0003735100000000, 0.0001483200000000 ] - [ 0.0013095800000000, 0.0003810100000000, 0.0003543800000000 ] - [ 0.0005130100000000, -0.0004913800000000, 0.0003744400000000 ] - [ -0.0003177900000000, -0.0005046600000000, -0.0005474600000000 ] - [ 0.0000994900000000, 0.0010834300000000, -0.0000930500000000 ] - [ 0.0002279300000000, -0.0002703200000000, 0.0002721400000000 ] - [ 0.0003497400000000, -0.0002737500000000, 0.0001154900000000 ] - [ 0.0002869900000000, 0.0005427100000000, 0.0001936000000000 ] - [ -0.0002192800000000, -0.0009178900000000, -0.0004066100000000 ] - [ 0.0001686100000000, 0.0004305100000000, -0.0000829400000000 ] - [ -0.0006159200000000, 0.0004394100000000, -0.0007259900000000 ] - [ 0.0002121000000000, -0.0006856900000000, 0.0003724200000000 ] - [ 0.0002635000000000, -0.0006949900000000, 0.0004364100000000 ] - [ 0.0002328400000000, 0.0016228000000000, 0.0004069700000000 ] - [ -0.0002727100000000, -0.0008589300000000, -0.0001877000000000 ] - [ 0.0005005400000000, 0.0003430000000000, -0.0001236000000000 ] - [ -0.0010518100000000, 0.0003513600000000, -0.0002596500000000 ] - [ -0.0000978600000000, -0.0016500800000000, 0.0000895300000000 ] - [ -0.0003913200000000, 0.0008580500000000, -0.0005889700000000 ] - [ 0.0001871000000000, 0.0008577400000000, 0.0007596000000000 ] - [ -0.0045064700000000, -0.0014832000000000, 0.0026714400000000 ] - [ 0.0026695100000000, -0.0015002100000000, -0.0032237600000000 ] - [ -0.0009363300000000, 0.0028802100000000, -0.0002596700000000 ] - [ -0.0010682600000000, -0.0004370100000000, -0.0002290600000000 ] - [ 0.0007780000000000, -0.0004409800000000, 0.0004036300000000 ] - [ -0.0001444800000000, 0.0008794500000000, 0.0000881400000000 ] - [ 0.0000921900000000, -0.0082795600000000, 0.0001219900000000 ] - [ 0.0049661700000000, 0.0069213300000000, -0.0007248000000000 ] - [ -0.0046217200000000, 0.0068658600000000, 0.0009037100000000 ] - [ 0.0009327300000000, -0.0030565400000000, -0.0002547100000000 ] - [ 0.0008151800000000, 0.0016104200000000, 0.0004479200000000 ] - [ 0.0010573300000000, 0.0016139700000000, -0.0009479000000000 ] - [ -0.0067351000000000, 0.0015354600000000, -0.0048722900000000 ] - [ 0.0069842200000000, 0.0015244800000000, 0.0051048600000000 ] - [ 0.0001044200000000, 0.0019579200000000, 0.0000992900000000 ] - [ 0.0009536500000000, 0.0001176900000000, -0.0024461300000000 ] - [ -0.0004033500000000, 0.0000979400000000, 0.0020588600000000 ] - [ 0.0002813500000000, 0.0009430900000000, -0.0001914500000000 ] - [ -0.0002371500000000, -0.0018017800000000, 0.0003992500000000 ] - [ -0.0002210400000000, 0.0009796600000000, 0.0000445500000000 ] - [ -0.0002415400000000, 0.0009819800000000, 0.0007584800000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009807500000000, 0.0000000000000000, -0.0047987500000000 ] - [ 0.0003887000000000, -0.0013243700000000, -0.0013665100000000 ] - [ 0.0003887000000000, 0.0013243700000000, -0.0013665100000000 ] - [ -0.0072358400000000, 0.0000000000000000, -0.0065582600000000 ] - [ -0.0020984300000000, 0.0018730200000000, -0.0002867800000000 ] - [ -0.0020984300000000, -0.0018730200000000, -0.0002867800000000 ] - [ 0.0018798600000000, 0.0015867400000000, -0.0010074200000000 ] - [ 0.0018798600000000, -0.0015867400000000, -0.0010074200000000 ] - [ 0.0003222100000000, 0.0000000000000000, 0.0000228300000000 ] - [ 0.0013793900000000, 0.0000382200000000, 0.0022853900000000 ] - [ 0.0013793900000000, -0.0000382200000000, 0.0022853900000000 ] - [ 0.0006130700000000, 0.0000000000000000, 0.0010077200000000 ] - [ -0.0000781800000000, 0.0000000000000000, -0.0022237800000000 ] - [ 0.0000927300000000, -0.0002699800000000, -0.0012406400000000 ] - [ 0.0000927300000000, 0.0002699800000000, -0.0012406400000000 ] - [ -0.0003020700000000, 0.0000000000000000, 0.0036360000000000 ] - [ 0.0005254700000000, -0.0009524900000000, 0.0016560200000000 ] - [ 0.0005254700000000, 0.0009524900000000, 0.0016560200000000 ] - [ 0.0009719300000000, -0.0001164800000000, -0.0037345600000000 ] - [ 0.0009719300000000, 0.0001164800000000, -0.0037345600000000 ] - [ -0.0001680300000000, 0.0000000000000000, -0.0009682600000000 ] - [ 0.0007981400000000, -0.0029069200000000, 0.0128289900000000 ] - [ 0.0007981400000000, 0.0029069200000000, 0.0128289900000000 ] - [ -0.0013085600000000, 0.0000000000000000, 0.0010357100000000 ] - [ -0.0346674800000000, 0.0000000000000000, 0.0335151800000000 ] - [ 0.0005247900000000, -0.0031757800000000, 0.0020929700000000 ] - [ 0.0005247900000000, 0.0031757800000000, 0.0020929700000000 ] - [ -0.0017062600000000, 0.0000174800000000, -0.0014906600000000 ] - [ -0.0017062600000000, -0.0000174800000000, -0.0014906600000000 ] - [ -0.0017761900000000, 0.0000000000000000, -0.0010129100000000 ] - [ 0.0040681000000000, 0.0000000000000000, -0.0036095900000000 ] - [ 0.0031064100000000, 0.0008908800000000, -0.0013404900000000 ] - [ 0.0031064100000000, -0.0008908800000000, -0.0013404900000000 ] - [ -0.0065537100000000, 0.0039668800000000, -0.0035957000000000 ] - [ -0.0065537100000000, -0.0039668800000000, -0.0035957000000000 ] - [ -0.0019794700000000, 0.0000000000000000, 0.0001202400000000 ] - [ 0.0011021900000000, 0.0048319600000000, 0.0058890000000000 ] - [ 0.0011021900000000, -0.0048319600000000, 0.0058890000000000 ] - [ 0.0004149500000000, 0.0000000000000000, -0.0004266200000000 ] - [ 0.0519170800000000, 0.0000000000000000, -0.0433144300000000 ] - [ 0.0018579600000000, -0.0004386500000000, -0.0019843800000000 ] - [ 0.0018579600000000, 0.0004386500000000, -0.0019843800000000 ] - [ -0.0036402000000000, 0.0000000000000000, 0.0016422900000000 ] - [ -0.0001546700000000, 0.0007453400000000, 0.0001704800000000 ] - [ -0.0001546700000000, -0.0007453400000000, 0.0001704800000000 ] - [ -0.0029749300000000, -0.0073790200000000, -0.0012542000000000 ] - [ -0.0029749300000000, 0.0073790200000000, -0.0012542000000000 ] - [ -0.0014759600000000, 0.0000000000000000, -0.0001554600000000 ] - [ -0.0007784300000000, -0.0004254000000000, 0.0011014400000000 ] - [ -0.0007784300000000, 0.0004254000000000, 0.0011014400000000 ] - [ -0.0005480900000000, 0.0000000000000000, 0.0004950200000000 ] - [ 0.0062627100000000, 0.0000000000000000, -0.0112381300000000 ] - [ 0.0001977000000000, 0.0003219500000000, -0.0014280800000000 ] - [ 0.0001977000000000, -0.0003219500000000, -0.0014280800000000 ] - [ 0.0010669900000000, 0.0000000000000000, 0.0012450500000000 ] - [ 0.0010653400000000, 0.0001122100000000, 0.0009238100000000 ] - [ 0.0010653400000000, -0.0001122100000000, 0.0009238100000000 ] - [ 0.0013241700000000, 0.0000098600000000, 0.0000072900000000 ] - [ 0.0013241700000000, -0.0000098600000000, 0.0000072900000000 ] - [ 0.0008157400000000, 0.0000000000000000, 0.0000460200000000 ] - [ 0.0002688600000000, -0.0000786900000000, 0.0006496400000000 ] - [ 0.0002688600000000, 0.0000786900000000, 0.0006496400000000 ] - [ 0.0002495300000000, 0.0000000000000000, 0.0005155800000000 ] - [ -0.0009551800000000, 0.0000000000000000, -0.0002816600000000 ] - [ -0.0006726800000000, 0.0003558700000000, -0.0002658600000000 ] - [ -0.0006726800000000, -0.0003558700000000, -0.0002658600000000 ] - [ -0.0004680100000000, -0.0000515600000000, -0.0004739400000000 ] - [ -0.0004680100000000, 0.0000515600000000, -0.0004739400000000 ] - [ 0.0000402500000000, 0.0000000000000000, -0.0002363800000000 ] - [ -0.0018899200000000, 0.0000000000000000, -0.0004220100000000 ] - [ -0.0012095600000000, 0.0000674300000000, -0.0005407400000000 ] - [ -0.0012095600000000, -0.0000674300000000, -0.0005407400000000 ] - [ -0.0001151400000000, 0.0000000000000000, 0.0019397700000000 ] - [ -0.0002395900000000, -0.0002575900000000, 0.0011955100000000 ] - [ -0.0002395900000000, 0.0002575900000000, 0.0011955100000000 ] - [ -0.0020898000000000, 0.0007992100000000, 0.0010013100000000 ] - [ -0.0020898000000000, -0.0007992100000000, 0.0010013100000000 ] - [ -0.0006000500000000, 0.0000000000000000, 0.0003369000000000 ] - [ 0.0000697200000000, -0.0002126200000000, 0.0019196800000000 ] - [ 0.0000697200000000, 0.0002126200000000, 0.0019196800000000 ] - [ -0.0002440900000000, 0.0000000000000000, 0.0008052000000000 ] - [ -0.0113155100000000, 0.0000000000000000, -0.0001786100000000 ] - [ -0.0028548500000000, -0.0036076100000000, -0.0004065300000000 ] - [ -0.0028548500000000, 0.0036076100000000, -0.0004065300000000 ] - [ 0.0029235500000000, 0.0000000000000000, 0.0009342200000000 ] - [ 0.0013385300000000, 0.0009182100000000, -0.0001616100000000 ] - [ 0.0013385300000000, -0.0009182100000000, -0.0001616100000000 ] - [ 0.0028198800000000, -0.0023262200000000, -0.0027221700000000 ] - [ 0.0028198800000000, 0.0023262200000000, -0.0027221700000000 ] - [ -0.0000230900000000, 0.0000000000000000, -0.0009899700000000 ] - [ 0.0007937800000000, -0.0022621200000000, 0.0028692300000000 ] - [ 0.0007937800000000, 0.0022621200000000, 0.0028692300000000 ] - [ 0.0004768800000000, 0.0000000000000000, -0.0000259100000000 ] - [ 0.0004730400000000, 0.0000000000000000, 0.0025830000000000 ] - [ 0.0001444700000000, -0.0003725900000000, 0.0019895400000000 ] - [ 0.0001444700000000, 0.0003725900000000, 0.0019895400000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009761300000000, 0.0000000000000000, 0.0051002900000000 ] - [ -0.0004072600000000, 0.0013200500000000, 0.0016745100000000 ] - [ -0.0004072600000000, -0.0013200500000000, 0.0016745100000000 ] - [ 0.0075494200000000, 0.0000000000000000, 0.0066510200000000 ] - [ 0.0023588100000000, -0.0018835900000000, 0.0003279600000000 ] - [ 0.0023588100000000, 0.0018835900000000, 0.0003279600000000 ] - [ -0.0021405000000000, -0.0015959600000000, 0.0010645600000000 ] - [ -0.0021405000000000, 0.0015959600000000, 0.0010645600000000 ] - [ -0.0005712300000000, 0.0000000000000000, 0.0000276000000000 ] - [ -0.0013625000000000, -0.0000458500000000, -0.0019978800000000 ] - [ -0.0013625000000000, 0.0000458500000000, -0.0019978800000000 ] - [ -0.0005872800000000, 0.0000000000000000, -0.0007096700000000 ] - [ 0.0000413800000000, 0.0000000000000000, 0.0019187000000000 ] - [ -0.0001257000000000, 0.0002676900000000, 0.0009398300000000 ] - [ -0.0001257000000000, -0.0002676900000000, 0.0009398300000000 ] - [ 0.0005418900000000, 0.0000000000000000, -0.0036735500000000 ] - [ -0.0002832400000000, 0.0009536900000000, -0.0016993200000000 ] - [ -0.0002832400000000, -0.0009536900000000, -0.0016993200000000 ] - [ -0.0012306300000000, 0.0001169400000000, 0.0036959800000000 ] - [ -0.0012306300000000, -0.0001169400000000, 0.0036959800000000 ] - [ -0.0000819100000000, 0.0000000000000000, 0.0009224300000000 ] - [ -0.0006591400000000, 0.0027587300000000, -0.0131765100000000 ] - [ -0.0006591400000000, -0.0027587300000000, -0.0131765100000000 ] - [ 0.0013414000000000, 0.0000000000000000, -0.0013449400000000 ] - [ 0.0384278800000000, 0.0000000000000000, -0.0337155500000000 ] - [ 0.0030792000000000, 0.0031985000000000, -0.0020517400000000 ] - [ 0.0030792000000000, -0.0031985000000000, -0.0020517400000000 ] - [ -0.0018921400000000, -0.0000171100000000, 0.0015304800000000 ] - [ -0.0018921400000000, 0.0000171100000000, 0.0015304800000000 ] - [ -0.0018211300000000, 0.0000000000000000, 0.0010508000000000 ] - [ -0.0004851000000000, 0.0000000000000000, 0.0035681700000000 ] - [ 0.0004883000000000, -0.0008911100000000, 0.0012988900000000 ] - [ 0.0004883000000000, 0.0008911100000000, 0.0012988900000000 ] - [ 0.0029162300000000, -0.0039256200000000, 0.0035395800000000 ] - [ 0.0029162300000000, 0.0039256200000000, 0.0035395800000000 ] - [ -0.0016184900000000, 0.0000000000000000, -0.0001514700000000 ] - [ -0.0006486900000000, -0.0048923900000000, -0.0067442200000000 ] - [ -0.0006486900000000, 0.0048923900000000, -0.0067442200000000 ] - [ 0.0000433400000000, 0.0000000000000000, -0.0003774800000000 ] - [ -0.0528958600000000, 0.0000000000000000, 0.0441015200000000 ] - [ -0.0024347800000000, 0.0004309800000000, 0.0023763600000000 ] - [ -0.0024347800000000, -0.0004309800000000, 0.0023763600000000 ] - [ 0.0034092200000000, 0.0000000000000000, -0.0019586200000000 ] - [ -0.0000485900000000, -0.0007490600000000, -0.0003620900000000 ] - [ -0.0000485900000000, 0.0007490600000000, -0.0003620900000000 ] - [ 0.0011235300000000, 0.0074424300000000, 0.0017577200000000 ] - [ 0.0011235300000000, -0.0074424300000000, 0.0017577200000000 ] - [ -0.0003898700000000, 0.0000000000000000, 0.0006610100000000 ] - [ 0.0004820400000000, 0.0004288700000000, -0.0012864500000000 ] - [ 0.0004820400000000, -0.0004288700000000, -0.0012864500000000 ] - [ 0.0002528800000000, 0.0000000000000000, -0.0006752000000000 ] - [ -0.0059855700000000, 0.0000000000000000, 0.0110797100000000 ] - [ 0.0000935600000000, -0.0003265800000000, 0.0012623800000000 ] - [ 0.0000935600000000, 0.0003265800000000, 0.0012623800000000 ] - [ 0.0008016500000000, 0.0000000000000000, -0.0007427900000000 ] - [ 0.0008054300000000, -0.0001128400000000, -0.0004187400000000 ] - [ 0.0008054300000000, 0.0001128400000000, -0.0004187400000000 ] - [ -0.0011309600000000, -0.0000101500000000, -0.0001847400000000 ] - [ -0.0011309600000000, 0.0000101500000000, -0.0001847400000000 ] - [ -0.0006195300000000, 0.0000000000000000, -0.0002254500000000 ] - [ 0.0003028400000000, 0.0000779600000000, -0.0002603200000000 ] - [ 0.0003028400000000, -0.0000779600000000, -0.0002603200000000 ] - [ 0.0003207600000000, 0.0000000000000000, -0.0001266900000000 ] - [ 0.0005076400000000, 0.0000000000000000, -0.0005306200000000 ] - [ 0.0002191300000000, -0.0003582700000000, -0.0005463200000000 ] - [ 0.0002191300000000, 0.0003582700000000, -0.0005463200000000 ] - [ 0.0009332100000000, 0.0000513600000000, 0.0012840900000000 ] - [ 0.0009332100000000, -0.0000513600000000, 0.0012840900000000 ] - [ 0.0004194100000000, 0.0000000000000000, 0.0010465500000000 ] - [ 0.0013272500000000, 0.0000000000000000, 0.0000368500000000 ] - [ 0.0006428600000000, -0.0000686300000000, 0.0001555000000000 ] - [ 0.0006428600000000, 0.0000686300000000, 0.0001555000000000 ] - [ -0.0000785400000000, 0.0000000000000000, -0.0017500700000000 ] - [ 0.0000419900000000, 0.0002590100000000, -0.0010100000000000 ] - [ 0.0000419900000000, -0.0002590100000000, -0.0010100000000000 ] - [ 0.0002186400000000, -0.0007998500000000, -0.0014993300000000 ] - [ 0.0002186400000000, 0.0007998500000000, -0.0014993300000000 ] - [ -0.0012719100000000, 0.0000000000000000, -0.0008400200000000 ] - [ -0.0003580800000000, 0.0002107800000000, -0.0017390700000000 ] - [ -0.0003580800000000, -0.0002107800000000, -0.0017390700000000 ] - [ -0.0000479700000000, 0.0000000000000000, -0.0006281300000000 ] - [ 0.0116328300000000, 0.0000000000000000, 0.0004164700000000 ] - [ 0.0031517100000000, 0.0036165300000000, 0.0005821600000000 ] - [ 0.0031517100000000, -0.0036165300000000, 0.0005821600000000 ] - [ -0.0010264200000000, 0.0000000000000000, -0.0014276700000000 ] - [ 0.0005376000000000, -0.0009128200000000, -0.0003460800000000 ] - [ 0.0005376000000000, 0.0009128200000000, -0.0003460800000000 ] - [ -0.0026085200000000, 0.0023180800000000, 0.0028871900000000 ] - [ -0.0026085200000000, -0.0023180800000000, 0.0028871900000000 ] - [ 0.0002243300000000, 0.0000000000000000, 0.0011696800000000 ] - [ -0.0002312000000000, 0.0022430300000000, -0.0032348400000000 ] - [ -0.0002312000000000, -0.0022430300000000, -0.0032348400000000 ] - [ 0.0000916300000000, 0.0000000000000000, -0.0003642900000000 ] - [ -0.0009347700000000, 0.0000000000000000, -0.0017810600000000 ] - [ -0.0006037600000000, 0.0003773000000000, -0.0011833200000000 ] - [ -0.0006037600000000, -0.0003773000000000, -0.0011833200000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0170910200000000, 0.0000000000000000, 0.0083937900000000 ] - [ 0.0027024900000000, -0.0019308900000000, -0.0000536400000000 ] - [ 0.0027024900000000, 0.0019308900000000, -0.0000536400000000 ] - [ -0.0000918400000000, 0.0000000000000000, 0.0017497100000000 ] - [ 0.0006382700000000, -0.0007647400000000, 0.0000918300000000 ] - [ 0.0006382700000000, 0.0007647400000000, 0.0000918300000000 ] - [ 0.0127328100000000, -0.0040224100000000, 0.0005230800000000 ] - [ 0.0127328100000000, 0.0040224100000000, 0.0005230800000000 ] - [ 0.0022936600000000, 0.0000000000000000, -0.0005004600000000 ] - [ 0.0033444000000000, 0.0023881300000000, -0.0017392300000000 ] - [ 0.0033444000000000, -0.0023881300000000, -0.0017392300000000 ] - [ 0.0006340200000000, 0.0000000000000000, -0.0006235300000000 ] - [ -0.0046729600000000, 0.0000000000000000, 0.0050598000000000 ] - [ -0.0019893500000000, -0.0001887900000000, 0.0017284800000000 ] - [ -0.0019893500000000, 0.0001887900000000, 0.0017284800000000 ] - [ -0.0064669800000000, 0.0000000000000000, -0.0043550700000000 ] - [ -0.0025747800000000, 0.0005664300000000, -0.0013648200000000 ] - [ -0.0025747800000000, -0.0005664300000000, -0.0013648200000000 ] - [ -0.0020557000000000, 0.0012873700000000, -0.0004391400000000 ] - [ -0.0020557000000000, -0.0012873700000000, -0.0004391400000000 ] - [ -0.0008382800000000, 0.0000000000000000, 0.0001741400000000 ] - [ -0.0022560400000000, 0.0018833500000000, 0.0002775800000000 ] - [ -0.0022560400000000, -0.0018833500000000, 0.0002775800000000 ] - [ -0.0006060700000000, 0.0000000000000000, -0.0004996000000000 ] - [ 0.0442406700000000, 0.0000000000000000, -0.0252430900000000 ] - [ 0.0024694700000000, -0.0022219000000000, -0.0009803000000000 ] - [ 0.0024694700000000, 0.0022219000000000, -0.0009803000000000 ] - [ -0.0005469600000000, 0.0009750100000000, 0.0026275500000000 ] - [ -0.0005469600000000, -0.0009750100000000, 0.0026275500000000 ] - [ -0.0009907800000000, 0.0000000000000000, 0.0007501300000000 ] - [ 0.0017740700000000, 0.0000000000000000, -0.0000495800000000 ] - [ 0.0014772600000000, -0.0001650400000000, -0.0001514600000000 ] - [ 0.0014772600000000, 0.0001650400000000, -0.0001514600000000 ] - [ -0.0085215700000000, 0.0003682800000000, 0.0012507300000000 ] - [ -0.0085215700000000, -0.0003682800000000, 0.0012507300000000 ] - [ -0.0029495800000000, 0.0000000000000000, 0.0002280200000000 ] - [ 0.0005589600000000, -0.0009721700000000, -0.0005283300000000 ] - [ 0.0005589600000000, 0.0009721700000000, -0.0005283300000000 ] - [ 0.0003902300000000, 0.0000000000000000, -0.0002804800000000 ] - [ 0.0044864300000000, 0.0000000000000000, -0.0033544900000000 ] - [ -0.0004414100000000, 0.0005872300000000, 0.0001419100000000 ] - [ -0.0004414100000000, -0.0005872300000000, 0.0001419100000000 ] - [ -0.0818688200000000, 0.0000000000000000, 0.0257170700000000 ] - [ -0.0032882800000000, -0.0011233500000000, 0.0004983300000000 ] - [ -0.0032882800000000, 0.0011233500000000, 0.0004983300000000 ] - [ -0.0101926600000000, -0.0035954000000000, 0.0014487900000000 ] - [ -0.0101926600000000, 0.0035954000000000, 0.0014487900000000 ] - [ -0.0013564500000000, 0.0000000000000000, 0.0010304500000000 ] - [ -0.0060271800000000, 0.0004438800000000, -0.0040892800000000 ] - [ -0.0060271800000000, -0.0004438800000000, -0.0040892800000000 ] - [ -0.0010692300000000, 0.0000000000000000, -0.0007209200000000 ] - [ -0.0105818600000000, 0.0000000000000000, -0.0117346000000000 ] - [ 0.0001109400000000, 0.0005921800000000, 0.0001470100000000 ] - [ 0.0001109400000000, -0.0005921800000000, 0.0001470100000000 ] - [ -0.0020015700000000, 0.0000000000000000, 0.0010375700000000 ] - [ 0.0006588300000000, 0.0000281300000000, -0.0002103400000000 ] - [ 0.0006588300000000, -0.0000281300000000, -0.0002103400000000 ] - [ -0.0005190600000000, -0.0010571200000000, -0.0009454600000000 ] - [ -0.0005190600000000, 0.0010571200000000, -0.0009454600000000 ] - [ -0.0003437300000000, 0.0000000000000000, -0.0002738900000000 ] - [ -0.0002295600000000, 0.0004125000000000, -0.0010277300000000 ] - [ -0.0002295600000000, -0.0004125000000000, -0.0010277300000000 ] - [ 0.0000162700000000, 0.0000000000000000, -0.0005211500000000 ] - [ 0.0212580200000000, 0.0000000000000000, -0.0060315800000000 ] - [ 0.0039976300000000, -0.0056612700000000, -0.0022431600000000 ] - [ 0.0039976300000000, 0.0056612700000000, -0.0022431600000000 ] - [ 0.0017926200000000, 0.0015380800000000, 0.0046430500000000 ] - [ 0.0017926200000000, -0.0015380800000000, 0.0046430500000000 ] - [ 0.0001464100000000, 0.0000000000000000, 0.0014484500000000 ] - [ -0.0017493700000000, 0.0000000000000000, -0.0001758500000000 ] - [ -0.0005000100000000, 0.0002893200000000, -0.0000532200000000 ] - [ -0.0005000100000000, -0.0002893200000000, -0.0000532200000000 ] - [ 0.0014512800000000, 0.0000000000000000, -0.0010744300000000 ] - [ 0.0006182000000000, 0.0002648800000000, -0.0003431800000000 ] - [ 0.0006182000000000, -0.0002648800000000, -0.0003431800000000 ] - [ -0.0004767300000000, -0.0001616700000000, -0.0002147600000000 ] - [ -0.0004767300000000, 0.0001616700000000, -0.0002147600000000 ] - [ -0.0008680000000000, 0.0000000000000000, -0.0002198500000000 ] - [ 0.0017636000000000, 0.0001999600000000, 0.0003287300000000 ] - [ 0.0017636000000000, -0.0001999600000000, 0.0003287300000000 ] - [ 0.0005158800000000, 0.0000000000000000, -0.0001569600000000 ] - [ 0.0016911000000000, 0.0000000000000000, 0.0010865900000000 ] - [ 0.0008934700000000, 0.0002920300000000, 0.0006235700000000 ] - [ 0.0008934700000000, -0.0002920300000000, 0.0006235700000000 ] - [ 0.0048625200000000, 0.0000000000000000, -0.0003398800000000 ] - [ 0.0024076600000000, 0.0009263500000000, -0.0004311300000000 ] - [ 0.0024076600000000, -0.0009263500000000, -0.0004311300000000 ] - [ 0.0022553900000000, -0.0000543800000000, -0.0005253000000000 ] - [ 0.0022553900000000, 0.0000543800000000, -0.0005253000000000 ] - [ 0.0010076000000000, 0.0000000000000000, 0.0002121400000000 ] - [ 0.0068307200000000, -0.0068868400000000, 0.0025361300000000 ] - [ 0.0068307200000000, 0.0068868400000000, 0.0025361300000000 ] - [ 0.0001767700000000, 0.0000000000000000, -0.0003167400000000 ] - [ 0.0038459800000000, 0.0000000000000000, 0.0053390000000000 ] - [ -0.0003466700000000, 0.0006432100000000, 0.0005963500000000 ] - [ -0.0003466700000000, -0.0006432100000000, 0.0005963500000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0168621300000000, 0.0000000000000000, -0.0074378500000000 ] - [ -0.0027080100000000, 0.0019391400000000, 0.0003520300000000 ] - [ -0.0027080100000000, -0.0019391400000000, 0.0003520300000000 ] - [ 0.0003396200000000, 0.0000000000000000, -0.0017089200000000 ] - [ -0.0003853500000000, 0.0007654700000000, -0.0000521500000000 ] - [ -0.0003853500000000, -0.0007654700000000, -0.0000521500000000 ] - [ -0.0134326600000000, 0.0033868500000000, -0.0004580200000000 ] - [ -0.0134326600000000, -0.0033868500000000, -0.0004580200000000 ] - [ -0.0025562800000000, 0.0000000000000000, 0.0005501800000000 ] - [ -0.0033465000000000, -0.0023806500000000, 0.0020366300000000 ] - [ -0.0033465000000000, 0.0023806500000000, 0.0020366300000000 ] - [ -0.0006182800000000, 0.0000000000000000, 0.0009277800000000 ] - [ 0.0046605500000000, 0.0000000000000000, -0.0054079300000000 ] - [ 0.0019580300000000, 0.0001838800000000, -0.0020407900000000 ] - [ 0.0019580300000000, -0.0001838800000000, -0.0020407900000000 ] - [ 0.0067471600000000, 0.0000000000000000, 0.0043497100000000 ] - [ 0.0028251900000000, -0.0005753800000000, 0.0013268100000000 ] - [ 0.0028251900000000, 0.0005753800000000, 0.0013268100000000 ] - [ 0.0018160400000000, -0.0012874800000000, 0.0003837400000000 ] - [ 0.0018160400000000, 0.0012874800000000, 0.0003837400000000 ] - [ 0.0005949800000000, 0.0000000000000000, -0.0002237700000000 ] - [ 0.0022987300000000, -0.0018903200000000, -0.0005800500000000 ] - [ 0.0022987300000000, 0.0018903200000000, -0.0005800500000000 ] - [ 0.0006417700000000, 0.0000000000000000, 0.0001979100000000 ] - [ -0.0404703900000000, 0.0000000000000000, 0.0245597300000000 ] - [ 0.0011476800000000, 0.0022646700000000, 0.0010297500000000 ] - [ 0.0011476800000000, -0.0022646700000000, 0.0010297500000000 ] - [ -0.0030712900000000, -0.0009685400000000, -0.0025711000000000 ] - [ -0.0030712900000000, 0.0009685400000000, -0.0025711000000000 ] - [ -0.0026167000000000, 0.0000000000000000, -0.0007195800000000 ] - [ 0.0018189900000000, 0.0000000000000000, 0.0000095100000000 ] - [ 0.0021177300000000, 0.0001638400000000, 0.0001134500000000 ] - [ 0.0021177300000000, -0.0001638400000000, 0.0001134500000000 ] - [ 0.0049119900000000, -0.0003536700000000, -0.0012814200000000 ] - [ 0.0049119900000000, 0.0003536700000000, -0.0012814200000000 ] - [ -0.0006426200000000, 0.0000000000000000, -0.0002633200000000 ] - [ -0.0001063700000000, 0.0009727200000000, -0.0002779500000000 ] - [ -0.0001063700000000, -0.0009727200000000, -0.0002779500000000 ] - [ 0.0000632500000000, 0.0000000000000000, -0.0005267300000000 ] - [ -0.0051806500000000, 0.0000000000000000, 0.0036948500000000 ] - [ -0.0001408300000000, -0.0005871500000000, 0.0002478400000000 ] - [ -0.0001408300000000, 0.0005871500000000, 0.0002478400000000 ] - [ 0.0826098500000000, 0.0000000000000000, -0.0259909300000000 ] - [ 0.0031029900000000, 0.0011213000000000, -0.0006922900000000 ] - [ 0.0031029900000000, -0.0011213000000000, -0.0006922900000000 ] - [ 0.0083335500000000, 0.0037283700000000, -0.0008229200000000 ] - [ 0.0083335500000000, -0.0037283700000000, -0.0008229200000000 ] - [ -0.0005072700000000, 0.0000000000000000, -0.0005287500000000 ] - [ 0.0057574800000000, -0.0003808700000000, 0.0038226200000000 ] - [ 0.0057574800000000, 0.0003808700000000, 0.0038226200000000 ] - [ 0.0007753100000000, 0.0000000000000000, 0.0005453600000000 ] - [ 0.0108370700000000, 0.0000000000000000, 0.0114879400000000 ] - [ 0.0001842600000000, -0.0006063000000000, -0.0003106700000000 ] - [ 0.0001842600000000, 0.0006063000000000, -0.0003106700000000 ] - [ 0.0038563400000000, 0.0000000000000000, -0.0005277700000000 ] - [ 0.0012127300000000, -0.0000375000000000, 0.0007103100000000 ] - [ 0.0012127300000000, 0.0000375000000000, 0.0007103100000000 ] - [ 0.0007169900000000, 0.0010563300000000, 0.0007606100000000 ] - [ 0.0007169900000000, -0.0010563300000000, 0.0007606100000000 ] - [ 0.0005453000000000, 0.0000000000000000, 0.0000934400000000 ] - [ 0.0008143400000000, -0.0004182500000000, 0.0014272600000000 ] - [ 0.0008143400000000, 0.0004182500000000, 0.0014272600000000 ] - [ 0.0005594100000000, 0.0000000000000000, 0.0009139100000000 ] - [ -0.0220495900000000, 0.0000000000000000, 0.0053245600000000 ] - [ -0.0044776000000000, 0.0056855900000000, 0.0014424800000000 ] - [ -0.0044776000000000, -0.0056855900000000, 0.0014424800000000 ] - [ -0.0013371600000000, -0.0015534900000000, -0.0038575200000000 ] - [ -0.0013371600000000, 0.0015534900000000, -0.0038575200000000 ] - [ 0.0003164000000000, 0.0000000000000000, -0.0006438800000000 ] - [ 0.0011857700000000, 0.0000000000000000, -0.0002123600000000 ] - [ -0.0000644000000000, -0.0002891300000000, -0.0003347600000000 ] - [ -0.0000644000000000, 0.0002891300000000, -0.0003347600000000 ] - [ -0.0016594500000000, 0.0000000000000000, 0.0012715300000000 ] - [ -0.0008210500000000, -0.0002639700000000, 0.0005306400000000 ] - [ -0.0008210500000000, 0.0002639700000000, 0.0005306400000000 ] - [ -0.0013973200000000, 0.0001602600000000, -0.0002896300000000 ] - [ -0.0013973200000000, -0.0001602600000000, -0.0002896300000000 ] - [ -0.0010056800000000, 0.0000000000000000, -0.0002851900000000 ] - [ -0.0020579700000000, -0.0002050100000000, -0.0001436700000000 ] - [ -0.0020579700000000, 0.0002050100000000, -0.0001436700000000 ] - [ -0.0008107900000000, 0.0000000000000000, 0.0003378000000000 ] - [ -0.0014122000000000, 0.0000000000000000, -0.0009145600000000 ] - [ -0.0006053900000000, -0.0002914900000000, -0.0004493800000000 ] - [ -0.0006053900000000, 0.0002914900000000, -0.0004493800000000 ] - [ -0.0030102000000000, 0.0000000000000000, -0.0001658400000000 ] - [ -0.0005345400000000, -0.0009198400000000, -0.0000751500000000 ] - [ -0.0005345400000000, 0.0009198400000000, -0.0000751500000000 ] - [ -0.0020615600000000, 0.0000508200000000, 0.0006968000000000 ] - [ -0.0020615600000000, -0.0000508200000000, 0.0006968000000000 ] - [ -0.0008111200000000, 0.0000000000000000, -0.0000340300000000 ] - [ -0.0062417700000000, 0.0068327300000000, -0.0028923600000000 ] - [ -0.0062417700000000, -0.0068327300000000, -0.0028923600000000 ] - [ 0.0003853200000000, 0.0000000000000000, -0.0000692900000000 ] - [ -0.0043064200000000, 0.0000000000000000, -0.0045387800000000 ] - [ -0.0001166000000000, -0.0006417800000000, 0.0002164700000000 ] - [ -0.0001166000000000, 0.0006417800000000, 0.0002164700000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000349800000000, 0.0132094000000000, 0.0001513000000000 ] - [ -0.0018287700000000, -0.0044635500000000, -0.0016577100000000 ] - [ 0.0017766200000000, -0.0044720400000000, 0.0019455600000000 ] - [ 0.0001242300000000, 0.0017772600000000, 0.0000091400000000 ] - [ -0.0005972100000000, -0.0008629300000000, 0.0004231900000000 ] - [ 0.0008357800000000, -0.0008735600000000, -0.0003765800000000 ] - [ -0.0003308500000000, 0.0118560800000000, 0.0015929500000000 ] - [ -0.0007932600000000, 0.0127781800000000, -0.0015009100000000 ] - [ -0.0001298300000000, -0.0065484700000000, 0.0000258700000000 ] - [ -0.0017270300000000, 0.0016115600000000, -0.0034053300000000 ] - [ 0.0017341900000000, 0.0016551300000000, 0.0037213900000000 ] - [ 0.0000145800000000, -0.0026802000000000, 0.0001560200000000 ] - [ -0.0000097700000000, 0.0021869600000000, -0.0001503700000000 ] - [ 0.0012583200000000, -0.0010032800000000, -0.0017828800000000 ] - [ -0.0012676500000000, -0.0010120500000000, 0.0014601000000000 ] - [ 0.0001352600000000, 0.0036551100000000, -0.0000243800000000 ] - [ 0.0017767000000000, -0.0017413800000000, 0.0012160200000000 ] - [ -0.0015043000000000, -0.0017458200000000, -0.0012449700000000 ] - [ 0.0000997000000000, 0.0006591200000000, 0.0005468700000000 ] - [ -0.0003336300000000, 0.0006767100000000, -0.0005936400000000 ] - [ -0.0001217300000000, -0.0013133500000000, -0.0000244200000000 ] - [ 0.0005275600000000, 0.0008776200000000, -0.0008564500000000 ] - [ -0.0004744600000000, 0.0009176800000000, 0.0005439600000000 ] - [ 0.0000147500000000, -0.0018679300000000, -0.0001492700000000 ] - [ 0.0017044300000000, 0.0163086500000000, 0.0001799700000000 ] - [ -0.0007830900000000, -0.0091193600000000, 0.0020550500000000 ] - [ 0.0043600800000000, -0.0091186600000000, -0.0019958400000000 ] - [ -0.0030691800000000, 0.0016075600000000, 0.0047637300000000 ] - [ -0.0005368400000000, 0.0016247000000000, -0.0047442500000000 ] - [ -0.0018017400000000, -0.0028885200000000, 0.0000129000000000 ] - [ 0.0018018900000000, 0.0010372100000000, -0.0000197300000000 ] - [ 0.0022163700000000, -0.0005093000000000, 0.0001994200000000 ] - [ 0.0013873700000000, -0.0005148500000000, -0.0002357900000000 ] - [ 0.0011680400000000, 0.0011573800000000, -0.0007921800000000 ] - [ -0.0047394200000000, 0.0011750300000000, 0.0007576800000000 ] - [ -0.0017964100000000, -0.0022967300000000, -0.0000181800000000 ] - [ 0.0000968800000000, -0.0004516800000000, -0.0001939800000000 ] - [ 0.0003600900000000, -0.0004654300000000, -0.0006100100000000 ] - [ 0.0002288500000000, 0.0009381300000000, -0.0004050300000000 ] - [ -0.0003664200000000, -0.0005669200000000, 0.0002045000000000 ] - [ 0.0014487000000000, 0.0006331000000000, -0.0005547400000000 ] - [ -0.0020091400000000, 0.0006406400000000, 0.0009396700000000 ] - [ 0.0008986600000000, -0.0979577400000000, -0.0001775300000000 ] - [ 0.0010370700000000, 0.0046720600000000, 0.0000222100000000 ] - [ -0.0012078000000000, 0.0046497800000000, -0.0002111800000000 ] - [ -0.0021193800000000, 0.0140913500000000, 0.0213165000000000 ] - [ 0.0002604500000000, 0.0141676400000000, -0.0211079400000000 ] - [ -0.0009341100000000, 0.0047452400000000, 0.0002467400000000 ] - [ -0.0000065300000000, 0.0059493500000000, -0.0148666000000000 ] - [ -0.0002743500000000, 0.0059671800000000, 0.0148438800000000 ] - [ -0.0001432100000000, 0.0023063800000000, -0.0000833200000000 ] - [ 0.0002084100000000, -0.0010387200000000, -0.0000213200000000 ] - [ -0.0005419400000000, 0.0027744900000000, -0.0023236900000000 ] - [ 0.0008304900000000, 0.0027716700000000, 0.0021325100000000 ] - [ 0.0009486100000000, -0.0037024700000000, 0.0002493300000000 ] - [ 0.0005377200000000, 0.0022425000000000, 0.0014380400000000 ] - [ 0.0013354900000000, 0.0022453000000000, -0.0009262100000000 ] - [ -0.0009515100000000, -0.0005159200000000, -0.0003202500000000 ] - [ 0.0011619800000000, -0.0005294700000000, 0.0001476800000000 ] - [ 0.0001028000000000, 0.0013415600000000, -0.0000913500000000 ] - [ 0.0014408000000000, -0.0004949900000000, 0.0001855700000000 ] - [ -0.0008737200000000, -0.0005008800000000, 0.0002055300000000 ] - [ 0.0002850000000000, 0.0010835200000000, 0.0001982100000000 ] - [ -0.0002017300000000, -0.0080345700000000, -0.0004085100000000 ] - [ -0.0049279200000000, 0.0078150000000000, 0.0015408000000000 ] - [ 0.0044188700000000, 0.0077343600000000, -0.0023241200000000 ] - [ 0.0034956700000000, -0.0007471800000000, 0.0031885300000000 ] - [ -0.0030534900000000, -0.0007607600000000, -0.0024215900000000 ] - [ 0.0002269900000000, 0.0016882700000000, 0.0003990100000000 ] - [ -0.0002794200000000, -0.0016501200000000, -0.0001939100000000 ] - [ -0.0007335000000000, 0.0008559200000000, -0.0004532500000000 ] - [ 0.0001625800000000, 0.0008598300000000, 0.0000634000000000 ] - [ -0.0001035500000000, -0.0006597300000000, 0.0000922400000000 ] - [ -0.0003678300000000, 0.0003401600000000, 0.0004514300000000 ] - [ 0.0001610300000000, 0.0003445600000000, -0.0002632900000000 ] - [ -0.0010921700000000, -0.0003952800000000, -0.0002190600000000 ] - [ -0.0007855800000000, -0.0004011200000000, -0.0002853200000000 ] - [ -0.0009359800000000, 0.0007924700000000, -0.0002527100000000 ] - [ -0.0005758000000000, -0.0005199500000000, -0.0003899700000000 ] - [ 0.0002746200000000, -0.0005260900000000, 0.0005672400000000 ] - [ -0.0001491900000000, 0.0009993100000000, 0.0000903500000000 ] - [ 0.0001375800000000, -0.0008295500000000, 0.0000906400000000 ] - [ -0.0001036800000000, 0.0004051400000000, -0.0003572500000000 ] - [ 0.0003887400000000, 0.0004118300000000, 0.0005299600000000 ] - [ 0.0009351900000000, -0.0019805300000000, -0.0002532700000000 ] - [ 0.0002139000000000, 0.0008990500000000, -0.0002032500000000 ] - [ 0.0016466900000000, 0.0009094000000000, -0.0003018700000000 ] - [ 0.0000400600000000, -0.0005223600000000, 0.0006685600000000 ] - [ 0.0001452200000000, -0.0005312000000000, -0.0004892600000000 ] - [ 0.0000973900000000, 0.0011863500000000, 0.0000898000000000 ] - [ -0.0049625900000000, 0.0015464600000000, -0.0025126400000000 ] - [ 0.0055330000000000, 0.0015134700000000, 0.0021316800000000 ] - [ 0.0002869800000000, 0.0019578600000000, -0.0001931000000000 ] - [ -0.0002473000000000, -0.0005751200000000, 0.0003811800000000 ] - [ 0.0003791100000000, 0.0005664200000000, 0.0011193500000000 ] - [ -0.0008335000000000, 0.0005726500000000, -0.0003072400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0034980700000000, 0.0000000000000000, 0.0182669600000000 ] - [ -0.0014593500000000, -0.0047376600000000, 0.0016970900000000 ] - [ -0.0014593500000000, 0.0047376600000000, 0.0016970900000000 ] - [ 0.0029282800000000, 0.0000000000000000, -0.0106952100000000 ] - [ 0.0001825000000000, 0.0001254600000000, -0.0031377000000000 ] - [ 0.0001825000000000, -0.0001254600000000, -0.0031377000000000 ] - [ 0.0014518700000000, 0.0044713600000000, 0.0173359200000000 ] - [ 0.0014518700000000, -0.0044713600000000, 0.0173359200000000 ] - [ -0.0008233800000000, 0.0000000000000000, 0.0022684500000000 ] - [ -0.0048113600000000, -0.0038111000000000, -0.0048514400000000 ] - [ -0.0048113600000000, 0.0038111000000000, -0.0048514400000000 ] - [ -0.0010583300000000, 0.0000000000000000, -0.0010263200000000 ] - [ 0.0016632300000000, 0.0000000000000000, -0.0008829500000000 ] - [ 0.0005748900000000, -0.0009087600000000, -0.0000175800000000 ] - [ 0.0005748900000000, 0.0009087600000000, -0.0000175800000000 ] - [ 0.0003760600000000, 0.0000000000000000, 0.0034937200000000 ] - [ -0.0002430500000000, 0.0005571400000000, 0.0014742500000000 ] - [ -0.0002430500000000, -0.0005571400000000, 0.0014742500000000 ] - [ -0.0018752200000000, 0.0023217500000000, -0.0024153000000000 ] - [ -0.0018752200000000, -0.0023217500000000, -0.0024153000000000 ] - [ -0.0005183400000000, 0.0000000000000000, -0.0011105400000000 ] - [ 0.0040927900000000, -0.0045755300000000, -0.0026916500000000 ] - [ 0.0040927900000000, 0.0045755300000000, -0.0026916500000000 ] - [ 0.0009345200000000, 0.0000000000000000, -0.0007525000000000 ] - [ -0.0263971900000000, 0.0000000000000000, 0.0920176300000000 ] - [ 0.0043033600000000, 0.0084887500000000, 0.0026783000000000 ] - [ 0.0043033600000000, -0.0084887500000000, 0.0026783000000000 ] - [ 0.0009416400000000, 0.0023999700000000, -0.0091600900000000 ] - [ 0.0009416400000000, -0.0023999700000000, -0.0091600900000000 ] - [ -0.0011158200000000, 0.0000000000000000, -0.0013091300000000 ] - [ 0.0007620400000000, 0.0000000000000000, -0.0034099000000000 ] - [ 0.0012907700000000, 0.0001063300000000, -0.0019358000000000 ] - [ 0.0012907700000000, -0.0001063300000000, -0.0019358000000000 ] - [ -0.0045559500000000, -0.0000178700000000, 0.0041494900000000 ] - [ -0.0045559500000000, 0.0000178700000000, 0.0041494900000000 ] - [ -0.0023321900000000, 0.0000000000000000, 0.0015770600000000 ] - [ -0.0000033000000000, 0.0002064000000000, 0.0026772000000000 ] - [ -0.0000033000000000, -0.0002064000000000, 0.0026772000000000 ] - [ 0.0002111500000000, 0.0000000000000000, 0.0007335000000000 ] - [ -0.0264301300000000, 0.0000000000000000, 0.0020038400000000 ] - [ -0.0018912600000000, -0.0007621400000000, 0.0004621800000000 ] - [ -0.0018912600000000, 0.0007621400000000, 0.0004621800000000 ] - [ 0.0238255200000000, 0.0000000000000000, -0.2010395900000000 ] - [ 0.0004786600000000, -0.0001296700000000, -0.0050189300000000 ] - [ 0.0004786600000000, 0.0001296700000000, -0.0050189300000000 ] - [ 0.0021908500000000, 0.0264060700000000, 0.0116742700000000 ] - [ 0.0021908500000000, -0.0264060700000000, 0.0116742700000000 ] - [ 0.0010283400000000, 0.0000000000000000, -0.0006643200000000 ] - [ -0.0038687400000000, -0.0157209200000000, 0.0130038800000000 ] - [ -0.0038687400000000, 0.0157209200000000, 0.0130038800000000 ] - [ -0.0008599900000000, 0.0000000000000000, -0.0010348500000000 ] - [ 0.0118915000000000, 0.0000000000000000, 0.0179416100000000 ] - [ 0.0000519100000000, -0.0024617800000000, 0.0028564800000000 ] - [ 0.0000519100000000, 0.0024617800000000, 0.0028564800000000 ] - [ -0.0015411400000000, 0.0000000000000000, 0.0058665200000000 ] - [ 0.0014190400000000, 0.0026343800000000, 0.0027263500000000 ] - [ 0.0014190400000000, -0.0026343800000000, 0.0027263500000000 ] - [ 0.0009495200000000, 0.0002264200000000, 0.0051759600000000 ] - [ 0.0009495200000000, -0.0002264200000000, 0.0051759600000000 ] - [ 0.0002811400000000, 0.0000000000000000, 0.0022719300000000 ] - [ -0.0015351700000000, -0.0004606600000000, 0.0002814400000000 ] - [ -0.0015351700000000, 0.0004606600000000, 0.0002814400000000 ] - [ -0.0000472400000000, 0.0000000000000000, 0.0003235500000000 ] - [ -0.0065964900000000, 0.0000000000000000, -0.0044808300000000 ] - [ -0.0005375800000000, 0.0008174700000000, -0.0012277100000000 ] - [ -0.0005375800000000, -0.0008174700000000, -0.0012277100000000 ] - [ 0.0021286100000000, 0.0006831700000000, -0.0018245500000000 ] - [ 0.0021286100000000, -0.0006831700000000, -0.0018245500000000 ] - [ 0.0006011600000000, 0.0000000000000000, -0.0003329500000000 ] - [ 0.0022425600000000, 0.0000000000000000, 0.0016512900000000 ] - [ 0.0007231200000000, -0.0006722800000000, 0.0009092900000000 ] - [ 0.0007231200000000, 0.0006722800000000, 0.0009092900000000 ] - [ 0.0010806700000000, 0.0000000000000000, 0.0020164400000000 ] - [ 0.0003403100000000, 0.0003597100000000, 0.0012832000000000 ] - [ 0.0003403100000000, -0.0003597100000000, 0.0012832000000000 ] - [ -0.0009623300000000, 0.0002235000000000, 0.0010439100000000 ] - [ -0.0009623300000000, -0.0002235000000000, 0.0010439100000000 ] - [ -0.0007782800000000, 0.0000000000000000, 0.0005102100000000 ] - [ -0.0001659000000000, -0.0003620900000000, 0.0002544500000000 ] - [ -0.0001659000000000, 0.0003620900000000, 0.0002544500000000 ] - [ -0.0004527700000000, 0.0000000000000000, 0.0001200100000000 ] - [ -0.0024101800000000, 0.0000000000000000, 0.0008631000000000 ] - [ -0.0007727100000000, -0.0005732300000000, 0.0002641600000000 ] - [ -0.0007727100000000, 0.0005732300000000, 0.0002641600000000 ] - [ 0.0005243300000000, 0.0000000000000000, -0.0014648100000000 ] - [ 0.0013822900000000, 0.0005138200000000, -0.0010643400000000 ] - [ 0.0013822900000000, -0.0005138200000000, -0.0010643400000000 ] - [ -0.0004991900000000, 0.0005759300000000, -0.0025359500000000 ] - [ -0.0004991900000000, -0.0005759300000000, -0.0025359500000000 ] - [ 0.0002283200000000, 0.0000000000000000, -0.0010720600000000 ] - [ 0.0061229100000000, -0.0049928400000000, -0.0030250500000000 ] - [ 0.0061229100000000, 0.0049928400000000, -0.0030250500000000 ] - [ 0.0010516000000000, 0.0000000000000000, -0.0012768900000000 ] - [ 0.0071398200000000, 0.0000000000000000, 0.0131710400000000 ] - [ 0.0001026600000000, 0.0005707500000000, 0.0016862700000000 ] - [ 0.0001026600000000, -0.0005707500000000, 0.0016862700000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0023906000000000, 0.0000000000000000, -0.0162479800000000 ] - [ 0.0014285800000000, 0.0047332100000000, -0.0013634700000000 ] - [ 0.0014285800000000, -0.0047332100000000, -0.0013634700000000 ] - [ -0.0026784200000000, 0.0000000000000000, 0.0107602000000000 ] - [ 0.0000664600000000, -0.0001393100000000, 0.0031855500000000 ] - [ 0.0000664600000000, 0.0001393100000000, 0.0031855500000000 ] - [ -0.0017679400000000, -0.0046564100000000, -0.0172665800000000 ] - [ -0.0017679400000000, 0.0046564100000000, -0.0172665800000000 ] - [ 0.0006026800000000, 0.0000000000000000, -0.0022328000000000 ] - [ 0.0048809900000000, 0.0038426500000000, 0.0051351200000000 ] - [ 0.0048809900000000, -0.0038426500000000, 0.0051351200000000 ] - [ 0.0010956600000000, 0.0000000000000000, 0.0013169100000000 ] - [ -0.0017206200000000, 0.0000000000000000, 0.0006355600000000 ] - [ -0.0006190200000000, 0.0009046600000000, -0.0002543300000000 ] - [ -0.0006190200000000, -0.0009046600000000, -0.0002543300000000 ] - [ -0.0001876100000000, 0.0000000000000000, -0.0035883100000000 ] - [ 0.0004623500000000, -0.0005541500000000, -0.0015452300000000 ] - [ 0.0004623500000000, 0.0005541500000000, -0.0015452300000000 ] - [ 0.0016025800000000, -0.0022973700000000, 0.0023822700000000 ] - [ 0.0016025800000000, 0.0022973700000000, 0.0023822700000000 ] - [ 0.0002650200000000, 0.0000000000000000, 0.0010722800000000 ] - [ -0.0041074400000000, 0.0046272100000000, 0.0023951200000000 ] - [ -0.0041074400000000, -0.0046272100000000, 0.0023951200000000 ] - [ -0.0009137700000000, 0.0000000000000000, 0.0004417300000000 ] - [ 0.0325612000000000, 0.0000000000000000, -0.0978287400000000 ] - [ -0.0006966000000000, -0.0085113300000000, -0.0026830100000000 ] - [ -0.0006966000000000, 0.0085113300000000, -0.0026830100000000 ] - [ -0.0045108300000000, -0.0023794600000000, 0.0091997600000000 ] - [ -0.0045108300000000, 0.0023794600000000, 0.0091997600000000 ] - [ -0.0024694800000000, 0.0000000000000000, 0.0013621900000000 ] - [ 0.0028343400000000, 0.0000000000000000, 0.0033770600000000 ] - [ 0.0023049600000000, -0.0001120100000000, 0.0018985900000000 ] - [ 0.0023049600000000, 0.0001120100000000, 0.0018985900000000 ] - [ 0.0009564100000000, 0.0000200200000000, -0.0042015800000000 ] - [ 0.0009564100000000, -0.0000200200000000, -0.0042015800000000 ] - [ -0.0012773800000000, 0.0000000000000000, -0.0016154200000000 ] - [ 0.0004663800000000, -0.0002249600000000, -0.0034930400000000 ] - [ 0.0004663800000000, 0.0002249600000000, -0.0034930400000000 ] - [ 0.0002503800000000, 0.0000000000000000, -0.0015434100000000 ] - [ 0.0262757600000000, 0.0000000000000000, -0.0015971300000000 ] - [ 0.0013218900000000, 0.0007695700000000, -0.0000704700000000 ] - [ 0.0013218900000000, -0.0007695700000000, -0.0000704700000000 ] - [ -0.0279141100000000, 0.0000000000000000, 0.2050631900000000 ] - [ -0.0007120400000000, 0.0001037400000000, 0.0048523900000000 ] - [ -0.0007120400000000, -0.0001037400000000, 0.0048523900000000 ] - [ -0.0041145000000000, -0.0267162400000000, -0.0112047000000000 ] - [ -0.0041145000000000, 0.0267162400000000, -0.0112047000000000 ] - [ -0.0029140900000000, 0.0000000000000000, 0.0011832000000000 ] - [ 0.0035284700000000, 0.0155130400000000, -0.0131194800000000 ] - [ 0.0035284700000000, -0.0155130400000000, -0.0131194800000000 ] - [ 0.0005629500000000, 0.0000000000000000, 0.0008411200000000 ] - [ -0.0117199000000000, 0.0000000000000000, -0.0182533500000000 ] - [ 0.0002402900000000, 0.0024728200000000, -0.0030332100000000 ] - [ 0.0002402900000000, -0.0024728200000000, -0.0030332100000000 ] - [ 0.0033781100000000, 0.0000000000000000, -0.0053452000000000 ] - [ 0.0004549400000000, -0.0026182200000000, -0.0022208800000000 ] - [ 0.0004549400000000, 0.0026182200000000, -0.0022208800000000 ] - [ -0.0007566000000000, -0.0002415300000000, -0.0053636100000000 ] - [ -0.0007566000000000, 0.0002415300000000, -0.0053636100000000 ] - [ -0.0000861700000000, 0.0000000000000000, -0.0024570100000000 ] - [ 0.0020876800000000, 0.0004612700000000, 0.0000893500000000 ] - [ 0.0020876800000000, -0.0004612700000000, 0.0000893500000000 ] - [ 0.0006095800000000, 0.0000000000000000, 0.0000520000000000 ] - [ 0.0062753000000000, 0.0000000000000000, 0.0035997700000000 ] - [ 0.0001349800000000, -0.0008941900000000, 0.0003930300000000 ] - [ 0.0001349800000000, 0.0008941900000000, 0.0003930300000000 ] - [ -0.0016586300000000, -0.0006771500000000, 0.0026866900000000 ] - [ -0.0016586300000000, 0.0006771500000000, 0.0026866900000000 ] - [ -0.0001451600000000, 0.0000000000000000, 0.0011586900000000 ] - [ -0.0028237600000000, 0.0000000000000000, -0.0020391100000000 ] - [ -0.0012957300000000, 0.0006762900000000, -0.0012967200000000 ] - [ -0.0012957300000000, -0.0006762900000000, -0.0012967200000000 ] - [ -0.0012655200000000, 0.0000000000000000, -0.0018514300000000 ] - [ -0.0005336400000000, -0.0003550000000000, -0.0011105500000000 ] - [ -0.0005336400000000, 0.0003550000000000, -0.0011105500000000 ] - [ -0.0009029400000000, -0.0002283100000000, -0.0015529100000000 ] - [ -0.0009029400000000, 0.0002283100000000, -0.0015529100000000 ] - [ -0.0010946200000000, 0.0000000000000000, -0.0010176500000000 ] - [ -0.0001184200000000, 0.0003613500000000, -0.0000898200000000 ] - [ -0.0001184200000000, -0.0003613500000000, -0.0000898200000000 ] - [ 0.0001665400000000, 0.0000000000000000, 0.0000487700000000 ] - [ 0.0027336400000000, 0.0000000000000000, -0.0006829900000000 ] - [ 0.0010770600000000, 0.0005803500000000, -0.0000786900000000 ] - [ 0.0010770600000000, -0.0005803500000000, -0.0000786900000000 ] - [ 0.0013707400000000, 0.0000000000000000, 0.0009599200000000 ] - [ 0.0004996100000000, -0.0005120500000000, 0.0005582400000000 ] - [ 0.0004996100000000, 0.0005120500000000, 0.0005582400000000 ] - [ 0.0007230200000000, -0.0005820300000000, 0.0027363700000000 ] - [ 0.0007230200000000, 0.0005820300000000, 0.0027363700000000 ] - [ -0.0000177900000000, 0.0000000000000000, 0.0012616200000000 ] - [ -0.0055677200000000, 0.0049843500000000, 0.0025841000000000 ] - [ -0.0055677200000000, -0.0049843500000000, 0.0025841000000000 ] - [ -0.0004795600000000, 0.0000000000000000, 0.0008823500000000 ] - [ -0.0075132800000000, 0.0000000000000000, -0.0122376300000000 ] - [ -0.0005596300000000, -0.0005651200000000, -0.0008874500000000 ] - [ -0.0005596300000000, 0.0005651200000000, -0.0008874500000000 ]- atom: 46 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008441200000000, 0.0002222900000000, -0.0011507900000000 ] - [ -0.0001577100000000, 0.0000000000000000, -0.0007025900000000 ] - [ 0.0008441200000000, -0.0002222900000000, -0.0011507900000000 ] - [ 0.0014204800000000, 0.0004482700000000, 0.0013087200000000 ] - [ 0.0001752500000000, 0.0000000000000000, 0.0010315600000000 ] - [ 0.0014204800000000, -0.0004482700000000, 0.0013087200000000 ] - [ 0.0111401800000000, 0.0000000000000000, 0.0041377500000000 ] - [ 0.0028154400000000, 0.0017964400000000, -0.0015940000000000 ] - [ 0.0028154400000000, -0.0017964400000000, -0.0015940000000000 ] - [ 0.0139662000000000, 0.0000000000000000, -0.0031228700000000 ] - [ 0.0024732100000000, 0.0018587700000000, 0.0018895300000000 ] - [ 0.0024732100000000, -0.0018587700000000, 0.0018895300000000 ] - [ -0.0011631900000000, 0.0004565000000000, 0.0007105800000000 ] - [ -0.0001561300000000, 0.0000000000000000, -0.0002287600000000 ] - [ -0.0011631900000000, -0.0004565000000000, 0.0007105800000000 ] - [ -0.0046844600000000, 0.0056168500000000, 0.0005385600000000 ] - [ -0.0002061900000000, 0.0000000000000000, -0.0002234200000000 ] - [ -0.0046844600000000, -0.0056168500000000, 0.0005385600000000 ] - [ -0.0010642000000000, 0.0000000000000000, 0.0002221100000000 ] - [ -0.0006627200000000, 0.0003105500000000, 0.0002241900000000 ] - [ -0.0006627200000000, -0.0003105500000000, 0.0002241900000000 ] - [ -0.0075965500000000, 0.0000000000000000, 0.0024112800000000 ] - [ -0.0027018300000000, -0.0009491000000000, 0.0010022400000000 ] - [ -0.0027018300000000, 0.0009491000000000, 0.0010022400000000 ] - [ 0.0461044800000000, 0.0339007900000000, -0.0009673100000000 ] - [ -0.0010102400000000, 0.0000000000000000, 0.0002836300000000 ] - [ 0.0461044800000000, -0.0339007900000000, -0.0009673100000000 ] - [ -0.0018297200000000, 0.0000000000000000, -0.0001539600000000 ] - [ -0.0012574100000000, 0.0007473300000000, -0.0000045000000000 ] - [ -0.0012574100000000, -0.0007473300000000, -0.0000045000000000 ] - [ -0.0003929000000000, 0.0006513500000000, -0.0005776800000000 ] - [ 0.0017014000000000, 0.0000000000000000, 0.0005471400000000 ] - [ -0.0003929000000000, -0.0006513500000000, -0.0005776800000000 ] - [ -0.0048021300000000, 0.0000000000000000, 0.0000826600000000 ] - [ -0.0028933700000000, 0.0002428700000000, -0.0005159700000000 ] - [ -0.0028933700000000, -0.0002428700000000, -0.0005159700000000 ] - [ 0.0003989800000000, 0.0000000000000000, -0.0022192700000000 ] - [ 0.0002250000000000, -0.0000770200000000, -0.0012040200000000 ] - [ 0.0002250000000000, 0.0000770200000000, -0.0012040200000000 ] - [ 0.0053100200000000, 0.0053524400000000, -0.0018536500000000 ] - [ 0.0013256300000000, 0.0000000000000000, -0.0003485200000000 ] - [ 0.0053100200000000, -0.0053524400000000, -0.0018536500000000 ] - [ -0.0093572900000000, -0.0012586300000000, 0.0030029400000000 ] - [ -0.0005249700000000, 0.0000000000000000, 0.0018810400000000 ] - [ -0.0093572900000000, 0.0012586300000000, 0.0030029400000000 ] - [ -0.0892913700000000, 0.0000000000000000, -0.0015664700000000 ] - [ -0.0086036100000000, 0.0101682400000000, 0.0003910100000000 ] - [ -0.0086036100000000, -0.0101682400000000, 0.0003910100000000 ] - [ -0.0027896600000000, 0.0000000000000000, -0.0020926500000000 ] - [ -0.0003968500000000, -0.0002414900000000, 0.0004472300000000 ] - [ -0.0003968500000000, 0.0002414900000000, 0.0004472300000000 ] - [ -0.0099367000000000, -0.0025906500000000, -0.0020741100000000 ] - [ -0.0002872800000000, 0.0000000000000000, -0.0020477400000000 ] - [ -0.0099367000000000, 0.0025906500000000, -0.0020741100000000 ] - [ 0.0006798800000000, -0.0009075700000000, 0.0002899400000000 ] - [ 0.0006345000000000, 0.0000000000000000, 0.0002511200000000 ] - [ 0.0006798800000000, 0.0009075700000000, 0.0002899400000000 ] - [ -0.0028157200000000, 0.0000000000000000, 0.0023641500000000 ] - [ -0.0001758300000000, -0.0004026000000000, -0.0005671300000000 ] - [ -0.0001758300000000, 0.0004026000000000, -0.0005671300000000 ] - [ 0.0006211200000000, 0.0000000000000000, 0.0000631900000000 ] - [ 0.0000976700000000, -0.0003733200000000, 0.0000652400000000 ] - [ 0.0000976700000000, 0.0003733200000000, 0.0000652400000000 ] - [ 0.0007669600000000, -0.0038662500000000, -0.0016190900000000 ] - [ -0.0007904400000000, 0.0000000000000000, -0.0002042600000000 ] - [ 0.0007669600000000, 0.0038662500000000, -0.0016190900000000 ] - [ 0.0259863000000000, 0.0000000000000000, -0.0008095500000000 ] - [ -0.0010228800000000, -0.0015622100000000, 0.0006383600000000 ] - [ -0.0010228800000000, 0.0015622100000000, 0.0006383600000000 ] - [ 0.0012880100000000, -0.0035777100000000, 0.0009593400000000 ] - [ -0.0007960800000000, 0.0000000000000000, -0.0005279700000000 ] - [ 0.0012880100000000, 0.0035777100000000, 0.0009593400000000 ] - [ 0.0003579000000000, -0.0001525100000000, 0.0001204800000000 ] - [ -0.0000323400000000, 0.0000000000000000, -0.0000670100000000 ] - [ 0.0003579000000000, 0.0001525100000000, 0.0001204800000000 ] - [ -0.0000847900000000, 0.0000000000000000, -0.0003769500000000 ] - [ -0.0003999800000000, -0.0006385900000000, -0.0005406200000000 ] - [ -0.0003999800000000, 0.0006385900000000, -0.0005406200000000 ] - [ 0.0004778800000000, 0.0000000000000000, 0.0000532400000000 ] - [ 0.0002041000000000, -0.0002832000000000, 0.0000854400000000 ] - [ 0.0002041000000000, 0.0002832000000000, 0.0000854400000000 ] - [ 0.0024522300000000, -0.0004063500000000, 0.0002313300000000 ] - [ 0.0010718100000000, 0.0000000000000000, -0.0000472800000000 ] - [ 0.0024522300000000, 0.0004063500000000, 0.0002313300000000 ] - [ 0.0020117100000000, -0.0001178100000000, -0.0004885600000000 ] - [ 0.0009564000000000, 0.0000000000000000, -0.0001902900000000 ] - [ 0.0020117100000000, 0.0001178100000000, -0.0004885600000000 ] - [ 0.0040279300000000, 0.0000000000000000, -0.0003288800000000 ] - [ 0.0015695400000000, -0.0007122900000000, 0.0005338600000000 ] - [ 0.0015695400000000, 0.0007122900000000, 0.0005338600000000 ] - [ 0.0014675300000000, 0.0000000000000000, 0.0017892300000000 ] - [ 0.0005439600000000, -0.0001215300000000, 0.0002072900000000 ] - [ 0.0005439600000000, 0.0001215300000000, 0.0002072900000000 ] - [ -0.0003738600000000, -0.0000275500000000, 0.0004069100000000 ] - [ 0.0000007500000000, 0.0000000000000000, 0.0003488400000000 ] - [ -0.0003738600000000, 0.0000275500000000, 0.0004069100000000 ]- atom: 46 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008511500000000, -0.0002341400000000, 0.0014798600000000 ] - [ 0.0001357600000000, 0.0000000000000000, 0.0010054700000000 ] - [ -0.0008511500000000, 0.0002341400000000, 0.0014798600000000 ] - [ -0.0011527200000000, -0.0004589100000000, -0.0012877200000000 ] - [ 0.0000792400000000, 0.0000000000000000, -0.0009862600000000 ] - [ -0.0011527200000000, 0.0004589100000000, -0.0012877200000000 ] - [ -0.0118028800000000, 0.0000000000000000, -0.0035630000000000 ] - [ -0.0030927100000000, -0.0017824800000000, 0.0016344800000000 ] - [ -0.0030927100000000, 0.0017824800000000, 0.0016344800000000 ] - [ -0.0144136300000000, 0.0000000000000000, 0.0028199800000000 ] - [ -0.0024748700000000, -0.0018408600000000, -0.0015810700000000 ] - [ -0.0024748700000000, 0.0018408600000000, -0.0015810700000000 ] - [ 0.0011340100000000, -0.0004618800000000, -0.0010193600000000 ] - [ 0.0001227100000000, 0.0000000000000000, -0.0000743100000000 ] - [ 0.0011340100000000, 0.0004618800000000, -0.0010193600000000 ] - [ 0.0049471800000000, -0.0056573400000000, -0.0005915200000000 ] - [ 0.0004459400000000, 0.0000000000000000, 0.0001761800000000 ] - [ 0.0049471800000000, 0.0056573400000000, -0.0005915200000000 ] - [ 0.0008232100000000, 0.0000000000000000, -0.0002682200000000 ] - [ 0.0004207200000000, -0.0003118600000000, -0.0002693400000000 ] - [ 0.0004207200000000, 0.0003118600000000, -0.0002693400000000 ] - [ 0.0075949200000000, 0.0000000000000000, -0.0026852000000000 ] - [ 0.0027290200000000, 0.0009410600000000, -0.0012980400000000 ] - [ 0.0027290200000000, -0.0009410600000000, -0.0012980400000000 ] - [ -0.0424013300000000, -0.0330317800000000, 0.0009708600000000 ] - [ 0.0046124900000000, 0.0000000000000000, -0.0002465000000000 ] - [ -0.0424013300000000, 0.0330317800000000, 0.0009708600000000 ] - [ -0.0017759600000000, 0.0000000000000000, 0.0001904500000000 ] - [ -0.0023503400000000, -0.0007514300000000, 0.0000396300000000 ] - [ -0.0023503400000000, 0.0007514300000000, 0.0000396300000000 ] - [ 0.0039940300000000, -0.0006566600000000, 0.0005502300000000 ] - [ 0.0018899100000000, 0.0000000000000000, -0.0005811900000000 ] - [ 0.0039940300000000, 0.0006566600000000, 0.0005502300000000 ] - [ 0.0012005900000000, 0.0000000000000000, -0.0001364600000000 ] - [ -0.0006983300000000, -0.0002494700000000, 0.0004704400000000 ] - [ -0.0006983300000000, 0.0002494700000000, 0.0004704400000000 ] - [ 0.0000528700000000, 0.0000000000000000, 0.0014020000000000 ] - [ 0.0002253200000000, 0.0000770900000000, 0.0003919300000000 ] - [ 0.0002253200000000, -0.0000770900000000, 0.0003919300000000 ] - [ -0.0058972200000000, -0.0052480400000000, 0.0022448900000000 ] - [ -0.0019020100000000, 0.0000000000000000, 0.0007375700000000 ] - [ -0.0058972200000000, 0.0052480400000000, 0.0022448900000000 ] - [ 0.0091690100000000, 0.0011211600000000, -0.0033019000000000 ] - [ 0.0003243100000000, 0.0000000000000000, -0.0020613000000000 ] - [ 0.0091690100000000, -0.0011211600000000, -0.0033019000000000 ] - [ 0.0886219700000000, 0.0000000000000000, 0.0021545900000000 ] - [ 0.0066976200000000, -0.0101089300000000, 0.0001154800000000 ] - [ 0.0066976200000000, 0.0101089300000000, 0.0001154800000000 ] - [ 0.0025173400000000, 0.0000000000000000, 0.0019198900000000 ] - [ 0.0001046900000000, 0.0002350100000000, -0.0006355200000000 ] - [ 0.0001046900000000, -0.0002350100000000, -0.0006355200000000 ] - [ 0.0102518900000000, 0.0024322400000000, 0.0020199000000000 ] - [ 0.0005786500000000, 0.0000000000000000, 0.0018674700000000 ] - [ 0.0102518900000000, -0.0024322400000000, 0.0020199000000000 ] - [ 0.0011936700000000, 0.0009132100000000, 0.0002158200000000 ] - [ 0.0012373600000000, 0.0000000000000000, 0.0002550300000000 ] - [ 0.0011936700000000, -0.0009132100000000, 0.0002158200000000 ] - [ 0.0030421600000000, 0.0000000000000000, -0.0025548000000000 ] - [ 0.0003781100000000, 0.0003951700000000, 0.0003969200000000 ] - [ 0.0003781100000000, -0.0003951700000000, 0.0003969200000000 ] - [ -0.0000484800000000, 0.0000000000000000, 0.0003285300000000 ] - [ 0.0004772900000000, 0.0003756700000000, 0.0003252600000000 ] - [ 0.0004772900000000, -0.0003756700000000, 0.0003252600000000 ] - [ -0.0012203100000000, 0.0038857100000000, 0.0008149400000000 ] - [ 0.0003400700000000, 0.0000000000000000, -0.0006063700000000 ] - [ -0.0012203100000000, -0.0038857100000000, 0.0008149400000000 ] - [ -0.0259641500000000, 0.0000000000000000, 0.0016282500000000 ] - [ 0.0014915300000000, 0.0015702800000000, 0.0001688100000000 ] - [ 0.0014915300000000, -0.0015702800000000, 0.0001688100000000 ] - [ -0.0018574700000000, 0.0035979400000000, -0.0013489900000000 ] - [ 0.0002353200000000, 0.0000000000000000, 0.0001439400000000 ] - [ -0.0018574700000000, -0.0035979400000000, -0.0013489900000000 ] - [ -0.0005625300000000, 0.0001541100000000, 0.0000611300000000 ] - [ -0.0001698500000000, 0.0000000000000000, 0.0002493400000000 ] - [ -0.0005625300000000, -0.0001541100000000, 0.0000611300000000 ] - [ -0.0017903400000000, 0.0000000000000000, -0.0001323800000000 ] - [ -0.0014737100000000, 0.0006420900000000, 0.0000320700000000 ] - [ -0.0014737100000000, -0.0006420900000000, 0.0000320700000000 ] - [ -0.0007692800000000, 0.0000000000000000, 0.0001287700000000 ] - [ -0.0004974800000000, 0.0002855000000000, 0.0000941000000000 ] - [ -0.0004974800000000, -0.0002855000000000, 0.0000941000000000 ] - [ -0.0021654500000000, 0.0004094400000000, -0.0000607100000000 ] - [ -0.0007754200000000, 0.0000000000000000, 0.0002226800000000 ] - [ -0.0021654500000000, -0.0004094400000000, -0.0000607100000000 ] - [ -0.0001428000000000, 0.0001222500000000, -0.0000112700000000 ] - [ 0.0009169600000000, 0.0000000000000000, -0.0003128000000000 ] - [ -0.0001428000000000, -0.0001222500000000, -0.0000112700000000 ] - [ -0.0038447700000000, 0.0000000000000000, 0.0005178300000000 ] - [ -0.0013727000000000, 0.0007204600000000, -0.0003487900000000 ] - [ -0.0013727000000000, -0.0007204600000000, -0.0003487900000000 ] - [ -0.0009054500000000, 0.0000000000000000, -0.0021606100000000 ] - [ 0.0000150000000000, 0.0001206100000000, -0.0005936400000000 ] - [ 0.0000150000000000, -0.0001206100000000, -0.0005936400000000 ] - [ -0.0000914800000000, 0.0000293500000000, 0.0004019900000000 ] - [ -0.0004625400000000, 0.0000000000000000, 0.0004597400000000 ] - [ -0.0000914800000000, -0.0000293500000000, 0.0004019900000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034108400000000, 0.0020118300000000, -0.0064613200000000 ] - [ -0.0000153100000000, -0.0034737200000000, 0.0001460400000000 ] - [ 0.0033810300000000, 0.0019841000000000, 0.0067546900000000 ] - [ -0.0032166400000000, 0.0021592700000000, 0.0069700800000000 ] - [ 0.0001230900000000, -0.0036848200000000, 0.0000299500000000 ] - [ 0.0034691900000000, 0.0021343100000000, -0.0069055400000000 ] - [ -0.0001644000000000, 0.0205965600000000, 0.0001137900000000 ] - [ 0.0054305700000000, -0.0061575700000000, -0.0032174100000000 ] - [ -0.0056386600000000, -0.0061783700000000, 0.0032392900000000 ] - [ -0.0000245100000000, 0.0218552200000000, 0.0000500000000000 ] - [ 0.0055116800000000, -0.0066842700000000, 0.0035823400000000 ] - [ -0.0054466700000000, -0.0067005700000000, -0.0032575900000000 ] - [ 0.0003050900000000, 0.0006669300000000, -0.0006300400000000 ] - [ -0.0000155400000000, -0.0013220000000000, -0.0001515900000000 ] - [ -0.0003475000000000, 0.0006571200000000, 0.0003394900000000 ] - [ 0.0005331100000000, 0.0017485600000000, -0.0002533300000000 ] - [ 0.0001216700000000, -0.0033002900000000, -0.0000249000000000 ] - [ -0.0003395500000000, 0.0016891800000000, 0.0002053000000000 ] - [ -0.0001258700000000, 0.0018560700000000, -0.0000201000000000 ] - [ -0.0007661200000000, -0.0009281700000000, 0.0003330900000000 ] - [ 0.0005123400000000, -0.0009337600000000, -0.0003741100000000 ] - [ -0.0000032500000000, 0.0108838300000000, -0.0001425200000000 ] - [ -0.0035861600000000, -0.0051070200000000, 0.0016286500000000 ] - [ 0.0035772700000000, -0.0050869900000000, -0.0019138200000000 ] - [ 0.0434446500000000, 0.0957913600000000, 0.0048424900000000 ] - [ 0.0017900400000000, -0.0184195700000000, 0.0000194300000000 ] - [ -0.0369785000000000, 0.0898848600000000, -0.0047273400000000 ] - [ -0.0017997400000000, 0.0024264400000000, 0.0000181900000000 ] - [ -0.0010019000000000, -0.0011968000000000, 0.0001500500000000 ] - [ -0.0025882800000000, -0.0012080100000000, -0.0001110400000000 ] - [ 0.0025371200000000, 0.0007944300000000, 0.0009393700000000 ] - [ 0.0017981900000000, -0.0015830900000000, -0.0000147900000000 ] - [ 0.0010306600000000, 0.0007869700000000, -0.0009756900000000 ] - [ -0.0017966700000000, 0.0026183000000000, -0.0000249000000000 ] - [ -0.0034460700000000, -0.0012916800000000, -0.0008781300000000 ] - [ -0.0001679300000000, -0.0012984800000000, 0.0008324300000000 ] - [ 0.0002229000000000, -0.0032710900000000, -0.0004072000000000 ] - [ 0.0008201600000000, 0.0016569900000000, -0.0017679500000000 ] - [ -0.0003610700000000, 0.0016578400000000, 0.0009471500000000 ] - [ 0.0207888600000000, -0.0053136800000000, -0.0072703000000000 ] - [ -0.0002736100000000, 0.0023298000000000, 0.0001902700000000 ] - [ -0.0210826100000000, -0.0051627900000000, 0.0075525600000000 ] - [ -0.0037898600000000, 0.0141426500000000, 0.0266258500000000 ] - [ -0.0001054000000000, 0.0047452700000000, -0.0000781100000000 ] - [ 0.0035344100000000, 0.0141159000000000, -0.0264966000000000 ] - [ -0.0038540900000000, -0.2897752100000000, 0.0003308000000000 ] - [ -0.0111297500000000, 0.0223942200000000, 0.0004183200000000 ] - [ 0.0091480400000000, 0.0222803500000000, 0.0000856100000000 ] - [ -0.0001609500000000, -0.0037586100000000, -0.0001050800000000 ] - [ -0.0000098300000000, 0.0021799600000000, 0.0022415800000000 ] - [ -0.0002855900000000, 0.0021831600000000, -0.0024112400000000 ] - [ -0.0049130700000000, 0.0162016800000000, -0.0284055700000000 ] - [ 0.0001417900000000, 0.0052106400000000, -0.0001010900000000 ] - [ 0.0051387700000000, 0.0161545200000000, 0.0278696000000000 ] - [ 0.0000238700000000, -0.0012016700000000, 0.0001957600000000 ] - [ 0.0009341100000000, 0.0024566400000000, 0.0002521500000000 ] - [ 0.0018446600000000, -0.0011861900000000, 0.0003087700000000 ] - [ 0.0000824800000000, -0.0037025900000000, -0.0000722100000000 ] - [ 0.0001307800000000, 0.0022431600000000, -0.0027238100000000 ] - [ 0.0000652100000000, 0.0022446000000000, 0.0025287900000000 ] - [ 0.0002875200000000, -0.0007523700000000, 0.0001929600000000 ] - [ -0.0003642400000000, 0.0003746300000000, 0.0000804400000000 ] - [ 0.0009299700000000, 0.0003799500000000, 0.0003055000000000 ] - [ -0.0017845300000000, -0.0016228200000000, 0.0000702700000000 ] - [ -0.0002309500000000, 0.0031710600000000, -0.0004035100000000 ] - [ 0.0013429200000000, -0.0015666300000000, -0.0008913400000000 ] - [ 0.0003351500000000, -0.0062945000000000, 0.0003982700000000 ] - [ -0.0025487300000000, 0.0008415900000000, 0.0007758300000000 ] - [ 0.0029906500000000, 0.0008569600000000, 0.0000385000000000 ] - [ -0.0020901200000000, -0.0015179600000000, -0.0009866800000000 ] - [ -0.0002873900000000, 0.0028800700000000, -0.0001961800000000 ] - [ 0.0015432800000000, -0.0014655600000000, 0.0006123800000000 ] - [ -0.0002592600000000, -0.0003999700000000, -0.0001357300000000 ] - [ -0.0001001700000000, 0.0007923900000000, 0.0000900800000000 ] - [ 0.0000626300000000, -0.0003966200000000, 0.0003160700000000 ] - [ -0.0009315700000000, -0.0014417900000000, -0.0002563600000000 ] - [ -0.0002924600000000, 0.0007121900000000, -0.0005797900000000 ] - [ -0.0015731600000000, 0.0007194200000000, 0.0000689000000000 ] - [ -0.0001456100000000, -0.0007418700000000, 0.0000872200000000 ] - [ 0.0002557900000000, 0.0003670000000000, 0.0002178200000000 ] - [ -0.0005432500000000, 0.0003715800000000, -0.0000406800000000 ] - [ 0.0013125300000000, -0.0010595600000000, -0.0006334800000000 ] - [ 0.0001514900000000, 0.0019476000000000, 0.0000876400000000 ] - [ -0.0009828500000000, -0.0010600200000000, 0.0008085500000000 ] - [ 0.0008215300000000, -0.0007332700000000, 0.0000401500000000 ] - [ 0.0009362900000000, 0.0014555500000000, -0.0002517800000000 ] - [ 0.0010615600000000, -0.0007254900000000, -0.0005455200000000 ] - [ 0.0001210500000000, -0.0019806800000000, 0.0000963600000000 ] - [ 0.0010317300000000, 0.0009002400000000, 0.0006076800000000 ] - [ -0.0008145100000000, 0.0009081000000000, -0.0004182300000000 ] - [ 0.0002763100000000, -0.0030566600000000, -0.0002015200000000 ] - [ 0.0015397500000000, 0.0016106600000000, 0.0007247700000000 ] - [ -0.0009656100000000, 0.0016135400000000, -0.0011063300000000 ] - [ 0.0012819000000000, -0.0005358100000000, 0.0005554300000000 ] - [ -0.0002272400000000, 0.0011643900000000, 0.0004038200000000 ] - [ -0.0017361900000000, -0.0005310700000000, 0.0002499200000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025839900000000, -0.0012177600000000, -0.0052247600000000 ] - [ -0.0003853500000000, 0.0000000000000000, -0.0006671400000000 ] - [ -0.0025839900000000, 0.0012177600000000, -0.0052247600000000 ] - [ 0.0028661900000000, 0.0010927200000000, -0.0048962800000000 ] - [ 0.0005562000000000, 0.0000000000000000, -0.0007618900000000 ] - [ 0.0028661900000000, -0.0010927200000000, -0.0048962800000000 ] - [ 0.0015919900000000, 0.0000000000000000, 0.0128388400000000 ] - [ 0.0017484600000000, -0.0039714500000000, 0.0013784000000000 ] - [ 0.0017484600000000, 0.0039714500000000, 0.0013784000000000 ] - [ 0.0002252400000000, 0.0000000000000000, 0.0130683800000000 ] - [ -0.0020545800000000, 0.0039832600000000, 0.0014768300000000 ] - [ -0.0020545800000000, -0.0039832600000000, 0.0014768300000000 ] - [ 0.0009350200000000, -0.0002208900000000, -0.0021265100000000 ] - [ 0.0003151200000000, 0.0000000000000000, -0.0011294700000000 ] - [ 0.0009350200000000, 0.0002208900000000, -0.0021265100000000 ] - [ 0.0009043500000000, -0.0001162200000000, 0.0022205600000000 ] - [ 0.0003584400000000, 0.0000000000000000, 0.0010880100000000 ] - [ 0.0009043500000000, 0.0001162200000000, 0.0022205600000000 ] - [ 0.0001697200000000, 0.0000000000000000, -0.0019004100000000 ] - [ -0.0000547100000000, 0.0000247500000000, -0.0010777200000000 ] - [ -0.0000547100000000, -0.0000247500000000, -0.0010777200000000 ] - [ 0.0021065600000000, 0.0000000000000000, 0.0012545100000000 ] - [ 0.0004358800000000, 0.0003175100000000, 0.0006143000000000 ] - [ 0.0004358800000000, -0.0003175100000000, 0.0006143000000000 ] - [ -0.0000087400000000, -0.0002552500000000, 0.0187279600000000 ] - [ 0.0017589600000000, 0.0000000000000000, 0.0023511100000000 ] - [ -0.0000087400000000, 0.0002552500000000, 0.0187279600000000 ] - [ -0.0021135500000000, 0.0000000000000000, -0.0063047700000000 ] - [ -0.0019374000000000, 0.0000112800000000, -0.0030933500000000 ] - [ -0.0019374000000000, -0.0000112800000000, -0.0030933500000000 ] - [ -0.0003958300000000, 0.0001584200000000, -0.0008697400000000 ] - [ 0.0010837700000000, 0.0000000000000000, -0.0003988000000000 ] - [ -0.0003958300000000, -0.0001584200000000, -0.0008697400000000 ] - [ -0.0037536500000000, 0.0000000000000000, 0.0007141900000000 ] - [ -0.0022441200000000, -0.0003309400000000, 0.0004408600000000 ] - [ -0.0022441200000000, 0.0003309400000000, 0.0004408600000000 ] - [ -0.0012817200000000, 0.0000000000000000, 0.0007863900000000 ] - [ -0.0004700600000000, -0.0005066500000000, -0.0000850300000000 ] - [ -0.0004700600000000, 0.0005066500000000, -0.0000850300000000 ] - [ -0.0003489600000000, -0.0011057200000000, -0.0012943100000000 ] - [ -0.0001857000000000, 0.0000000000000000, -0.0002109700000000 ] - [ -0.0003489600000000, 0.0011057200000000, -0.0012943100000000 ] - [ 0.0010455100000000, 0.0213473200000000, 0.0113832200000000 ] - [ 0.0006816100000000, 0.0000000000000000, -0.0010263000000000 ] - [ 0.0010455100000000, -0.0213473200000000, 0.0113832200000000 ] - [ -0.0018251200000000, 0.0000000000000000, -0.1005613000000000 ] - [ -0.0007576700000000, -0.0002200900000000, -0.0014873600000000 ] - [ -0.0007576700000000, 0.0002200900000000, -0.0014873600000000 ] - [ 0.0004534500000000, 0.0000000000000000, 0.0050744900000000 ] - [ -0.0006812200000000, 0.0012414200000000, 0.0022163800000000 ] - [ -0.0006812200000000, -0.0012414200000000, 0.0022163800000000 ] - [ -0.0000873400000000, -0.0228452600000000, 0.0113042800000000 ] - [ -0.0006893100000000, 0.0000000000000000, -0.0008152800000000 ] - [ -0.0000873400000000, 0.0228452600000000, 0.0113042800000000 ] - [ 0.0009005200000000, 0.0000615300000000, 0.0022788600000000 ] - [ 0.0009399900000000, 0.0000000000000000, 0.0015421900000000 ] - [ 0.0009005200000000, -0.0000615300000000, 0.0022788600000000 ] - [ -0.0006690400000000, 0.0000000000000000, 0.0055037100000000 ] - [ 0.0005622100000000, -0.0011791300000000, 0.0023837200000000 ] - [ 0.0005622100000000, 0.0011791300000000, 0.0023837200000000 ] - [ 0.0006007600000000, 0.0000000000000000, 0.0011895400000000 ] - [ 0.0004871000000000, 0.0001046500000000, 0.0008660200000000 ] - [ 0.0004871000000000, -0.0001046500000000, 0.0008660200000000 ] - [ -0.0032824000000000, 0.0030859700000000, -0.0002189600000000 ] - [ -0.0011887500000000, 0.0000000000000000, -0.0002177600000000 ] - [ -0.0032824000000000, -0.0030859700000000, -0.0002189600000000 ] - [ 0.0000751100000000, 0.0000000000000000, -0.0073518200000000 ] - [ 0.0004146200000000, 0.0001187400000000, -0.0016156100000000 ] - [ 0.0004146200000000, -0.0001187400000000, -0.0016156100000000 ] - [ 0.0028817000000000, -0.0029232400000000, 0.0010537000000000 ] - [ 0.0006588800000000, 0.0000000000000000, 0.0003947000000000 ] - [ 0.0028817000000000, 0.0029232400000000, 0.0010537000000000 ] - [ -0.0001394600000000, -0.0000323300000000, 0.0013906200000000 ] - [ -0.0001333700000000, 0.0000000000000000, 0.0008566600000000 ] - [ -0.0001394600000000, 0.0000323300000000, 0.0013906200000000 ] - [ -0.0008175300000000, 0.0000000000000000, -0.0001051400000000 ] - [ -0.0006526700000000, -0.0003220800000000, -0.0001163000000000 ] - [ -0.0006526700000000, 0.0003220800000000, -0.0001163000000000 ] - [ -0.0001897400000000, 0.0000000000000000, 0.0010484300000000 ] - [ -0.0003069700000000, 0.0001140300000000, 0.0006803300000000 ] - [ -0.0003069700000000, -0.0001140300000000, 0.0006803300000000 ] - [ 0.0001007000000000, -0.0000610200000000, -0.0009190200000000 ] - [ 0.0000639600000000, 0.0000000000000000, -0.0004957000000000 ] - [ 0.0001007000000000, 0.0000610200000000, -0.0009190200000000 ] - [ 0.0006943000000000, 0.0002929400000000, -0.0003663000000000 ] - [ 0.0009968200000000, 0.0000000000000000, -0.0003558800000000 ] - [ 0.0006943000000000, -0.0002929400000000, -0.0003663000000000 ] - [ 0.0000105200000000, 0.0000000000000000, -0.0011261700000000 ] - [ -0.0000802500000000, 0.0000486800000000, -0.0007225200000000 ] - [ -0.0000802500000000, -0.0000486800000000, -0.0007225200000000 ] - [ 0.0026595900000000, 0.0000000000000000, 0.0009838800000000 ] - [ 0.0012230300000000, 0.0006990400000000, -0.0001039600000000 ] - [ 0.0012230300000000, -0.0006990400000000, -0.0001039600000000 ] - [ -0.0000764200000000, 0.0000002700000000, 0.0025485100000000 ] - [ -0.0001474500000000, 0.0000000000000000, 0.0012401500000000 ] - [ -0.0000764200000000, -0.0000002700000000, 0.0025485100000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0025438600000000, 0.0012099200000000, 0.0055324800000000 ] - [ 0.0003556400000000, 0.0000000000000000, 0.0009801100000000 ] - [ 0.0025438600000000, -0.0012099200000000, 0.0055324800000000 ] - [ -0.0026347100000000, -0.0011026000000000, 0.0049355200000000 ] - [ -0.0003122000000000, 0.0000000000000000, 0.0007978700000000 ] - [ -0.0026347100000000, 0.0011026000000000, 0.0049355200000000 ] - [ -0.0025871700000000, 0.0000000000000000, -0.0118680200000000 ] - [ -0.0020146400000000, 0.0039524200000000, -0.0013070200000000 ] - [ -0.0020146400000000, -0.0039524200000000, -0.0013070200000000 ] - [ -0.0010264100000000, 0.0000000000000000, -0.0137043500000000 ] - [ 0.0020638900000000, -0.0040006400000000, -0.0011995100000000 ] - [ 0.0020638900000000, 0.0040006400000000, -0.0011995100000000 ] - [ -0.0009490100000000, 0.0002147900000000, 0.0018188900000000 ] - [ -0.0003396500000000, 0.0000000000000000, 0.0008290000000000 ] - [ -0.0009490100000000, -0.0002147900000000, 0.0018188900000000 ] - [ -0.0006424500000000, 0.0001219800000000, -0.0022520900000000 ] - [ -0.0001078200000000, 0.0000000000000000, -0.0011287000000000 ] - [ -0.0006424500000000, -0.0001219800000000, -0.0022520900000000 ] - [ -0.0004121800000000, 0.0000000000000000, 0.0018537800000000 ] - [ -0.0001883900000000, -0.0000276300000000, 0.0010309900000000 ] - [ -0.0001883900000000, 0.0000276300000000, 0.0010309900000000 ] - [ -0.0020367900000000, 0.0000000000000000, -0.0015901900000000 ] - [ -0.0003872200000000, -0.0003044300000000, -0.0009309200000000 ] - [ -0.0003872200000000, 0.0003044300000000, -0.0009309200000000 ] - [ 0.0033385000000000, -0.0000832700000000, -0.0186902100000000 ] - [ 0.0018676900000000, 0.0000000000000000, -0.0023162000000000 ] - [ 0.0033385000000000, 0.0000832700000000, -0.0186902100000000 ] - [ -0.0014837200000000, 0.0000000000000000, 0.0063435600000000 ] - [ -0.0016638400000000, -0.0000192000000000, 0.0031308700000000 ] - [ -0.0016638400000000, 0.0000192000000000, 0.0031308700000000 ] - [ 0.0040219900000000, -0.0001619000000000, 0.0008285100000000 ] - [ 0.0025196800000000, 0.0000000000000000, 0.0003558200000000 ] - [ 0.0040219900000000, 0.0001619000000000, 0.0008285100000000 ] - [ 0.0001613200000000, 0.0000000000000000, -0.0007309600000000 ] - [ -0.0013488500000000, 0.0003301900000000, -0.0004656800000000 ] - [ -0.0013488500000000, -0.0003301900000000, -0.0004656800000000 ] - [ 0.0017466500000000, 0.0000000000000000, -0.0015833100000000 ] - [ 0.0009301300000000, 0.0005078800000000, -0.0007142700000000 ] - [ 0.0009301300000000, -0.0005078800000000, -0.0007142700000000 ] - [ -0.0002947700000000, 0.0010980900000000, 0.0017175200000000 ] - [ -0.0003973200000000, 0.0000000000000000, 0.0006054800000000 ] - [ -0.0002947700000000, -0.0010980900000000, 0.0017175200000000 ] - [ -0.0012264100000000, -0.0210769800000000, -0.0114960000000000 ] - [ -0.0008777100000000, 0.0000000000000000, 0.0008214300000000 ] - [ -0.0012264100000000, 0.0210769800000000, -0.0114960000000000 ] - [ 0.0018983300000000, 0.0000000000000000, 0.1009724800000000 ] - [ -0.0010333100000000, 0.0001126600000000, 0.0019922800000000 ] - [ -0.0010333100000000, -0.0001126600000000, 0.0019922800000000 ] - [ -0.0007223600000000, 0.0000000000000000, -0.0052343900000000 ] - [ 0.0003902000000000, -0.0012352900000000, -0.0023947700000000 ] - [ 0.0003902000000000, 0.0012352900000000, -0.0023947700000000 ] - [ 0.0003864300000000, 0.0231370700000000, -0.0115441500000000 ] - [ 0.0009877500000000, 0.0000000000000000, 0.0006617000000000 ] - [ 0.0003864300000000, -0.0231370700000000, -0.0115441500000000 ] - [ 0.0009747100000000, -0.0000515000000000, -0.0017721800000000 ] - [ 0.0009361800000000, 0.0000000000000000, -0.0010352400000000 ] - [ 0.0009747100000000, 0.0000515000000000, -0.0017721800000000 ] - [ 0.0008963400000000, 0.0000000000000000, -0.0057077700000000 ] - [ -0.0003583600000000, 0.0011851300000000, -0.0025632500000000 ] - [ -0.0003583600000000, -0.0011851300000000, -0.0025632500000000 ] - [ -0.0000384700000000, 0.0000000000000000, -0.0007984200000000 ] - [ 0.0000821000000000, -0.0001014000000000, -0.0004766300000000 ] - [ 0.0000821000000000, 0.0001014000000000, -0.0004766300000000 ] - [ 0.0028055800000000, -0.0030379000000000, -0.0005962900000000 ] - [ 0.0007314400000000, 0.0000000000000000, -0.0005931100000000 ] - [ 0.0028055800000000, 0.0030379000000000, -0.0005962900000000 ] - [ 0.0004569900000000, 0.0000000000000000, 0.0081624600000000 ] - [ 0.0000493800000000, -0.0001141300000000, 0.0024250700000000 ] - [ 0.0000493800000000, 0.0001141300000000, 0.0024250700000000 ] - [ -0.0034716300000000, 0.0029719600000000, -0.0014471900000000 ] - [ -0.0012281900000000, 0.0000000000000000, -0.0007823700000000 ] - [ -0.0034716300000000, -0.0029719600000000, -0.0014471900000000 ] - [ -0.0000647500000000, 0.0000339300000000, -0.0012060600000000 ] - [ -0.0000681800000000, 0.0000000000000000, -0.0006711000000000 ] - [ -0.0000647500000000, -0.0000339300000000, -0.0012060600000000 ] - [ -0.0010621800000000, 0.0000000000000000, -0.0003936800000000 ] - [ -0.0012254100000000, 0.0003266100000000, -0.0003838900000000 ] - [ -0.0012254100000000, -0.0003266100000000, -0.0003838900000000 ] - [ -0.0001090700000000, 0.0000000000000000, -0.0008736700000000 ] - [ 0.0000100900000000, -0.0001119300000000, -0.0005042300000000 ] - [ 0.0000100900000000, 0.0001119300000000, -0.0005042300000000 ] - [ 0.0001744800000000, 0.0000586000000000, 0.0011068700000000 ] - [ 0.0002199900000000, 0.0000000000000000, 0.0006782300000000 ] - [ 0.0001744800000000, -0.0000586000000000, 0.0011068700000000 ] - [ 0.0011716800000000, -0.0002926700000000, -0.0001432200000000 ] - [ 0.0008743900000000, 0.0000000000000000, -0.0001520200000000 ] - [ 0.0011716800000000, 0.0002926700000000, -0.0001432200000000 ] - [ 0.0001845600000000, 0.0000000000000000, 0.0012986700000000 ] - [ 0.0002758700000000, -0.0000499200000000, 0.0009002500000000 ] - [ 0.0002758700000000, 0.0000499200000000, 0.0009002500000000 ] - [ -0.0020821900000000, 0.0000000000000000, -0.0013780100000000 ] - [ -0.0006519000000000, -0.0006967500000000, -0.0002885900000000 ] - [ -0.0006519000000000, 0.0006967500000000, -0.0002885900000000 ] - [ -0.0003801100000000, 0.0000012100000000, -0.0017377200000000 ] - [ -0.0003115800000000, 0.0000000000000000, -0.0004298300000000 ] - [ -0.0003801100000000, -0.0000012100000000, -0.0017377200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0180046700000000, 0.0029213600000000, 0.0018911000000000 ] - [ 0.0015912800000000, 0.0000000000000000, -0.0007408800000000 ] - [ 0.0180046700000000, -0.0029213600000000, 0.0018911000000000 ] - [ 0.0038768400000000, 0.0022525200000000, -0.0016640300000000 ] - [ 0.0007855300000000, 0.0000000000000000, -0.0004928300000000 ] - [ 0.0038768400000000, -0.0022525200000000, -0.0016640300000000 ] - [ 0.0130985600000000, 0.0000000000000000, 0.0049421500000000 ] - [ 0.0022800400000000, 0.0016436500000000, 0.0001594000000000 ] - [ 0.0022800400000000, -0.0016436500000000, 0.0001594000000000 ] - [ -0.0004746300000000, 0.0000000000000000, 0.0020940000000000 ] - [ 0.0003805800000000, 0.0007978100000000, 0.0003203800000000 ] - [ 0.0003805800000000, -0.0007978100000000, 0.0003203800000000 ] - [ -0.0055522000000000, 0.0032687600000000, -0.0008178800000000 ] - [ -0.0009977900000000, 0.0000000000000000, -0.0004779500000000 ] - [ -0.0055522000000000, -0.0032687600000000, -0.0008178800000000 ] - [ -0.0029913800000000, 0.0009689300000000, -0.0003816300000000 ] - [ -0.0008038000000000, 0.0000000000000000, 0.0003771000000000 ] - [ -0.0029913800000000, -0.0009689300000000, -0.0003816300000000 ] - [ -0.0035423600000000, 0.0000000000000000, -0.0026041500000000 ] - [ -0.0017219900000000, -0.0007240600000000, -0.0010837700000000 ] - [ -0.0017219900000000, 0.0007240600000000, -0.0010837700000000 ] - [ -0.0003457400000000, 0.0000000000000000, 0.0008851500000000 ] - [ -0.0003540600000000, 0.0002148700000000, 0.0002546000000000 ] - [ -0.0003540600000000, -0.0002148700000000, 0.0002546000000000 ] - [ 0.0028879000000000, 0.0007724100000000, 0.0026267700000000 ] - [ 0.0024781600000000, 0.0000000000000000, 0.0009648100000000 ] - [ 0.0028879000000000, -0.0007724100000000, 0.0026267700000000 ] - [ 0.0554468900000000, 0.0000000000000000, -0.0345165900000000 ] - [ -0.0013050100000000, 0.0025767900000000, -0.0014693100000000 ] - [ -0.0013050100000000, -0.0025767900000000, -0.0014693100000000 ] - [ 0.0002959300000000, 0.0009306400000000, 0.0002239400000000 ] - [ 0.0013277500000000, 0.0000000000000000, -0.0002867400000000 ] - [ 0.0002959300000000, -0.0009306400000000, 0.0002239400000000 ] - [ -0.0098580900000000, 0.0000000000000000, 0.0021411100000000 ] - [ -0.0050390400000000, -0.0000330700000000, 0.0007790500000000 ] - [ -0.0050390400000000, 0.0000330700000000, 0.0007790500000000 ] - [ -0.0011963600000000, 0.0000000000000000, 0.0003232800000000 ] - [ -0.0001657900000000, -0.0002402400000000, -0.0000119000000000 ] - [ -0.0001657900000000, 0.0002402400000000, -0.0000119000000000 ] - [ -0.0004558000000000, 0.0000808100000000, -0.0004371300000000 ] - [ -0.0003005300000000, 0.0000000000000000, -0.0002064500000000 ] - [ -0.0004558000000000, -0.0000808100000000, -0.0004371300000000 ] - [ -0.0060071200000000, 0.0001012300000000, -0.0037456200000000 ] - [ -0.0010236200000000, 0.0000000000000000, -0.0008036300000000 ] - [ -0.0060071200000000, -0.0001012300000000, -0.0037456200000000 ] - [ -0.0035824100000000, 0.0000000000000000, 0.0008388300000000 ] - [ -0.0011866100000000, -0.0001422700000000, -0.0002797700000000 ] - [ -0.0011866100000000, 0.0001422700000000, -0.0002797700000000 ] - [ -0.1026268700000000, 0.0000000000000000, 0.0505762300000000 ] - [ -0.0034559600000000, 0.0014782100000000, 0.0007788700000000 ] - [ -0.0034559600000000, -0.0014782100000000, 0.0007788700000000 ] - [ -0.0004126300000000, -0.0011128500000000, -0.0008987800000000 ] - [ -0.0002943000000000, 0.0000000000000000, -0.0002942600000000 ] - [ -0.0004126300000000, 0.0011128500000000, -0.0008987800000000 ] - [ -0.0091576100000000, -0.0051009100000000, 0.0004252700000000 ] - [ 0.0004981400000000, 0.0000000000000000, 0.0010930200000000 ] - [ -0.0091576100000000, 0.0051009100000000, 0.0004252700000000 ] - [ -0.0105903900000000, 0.0000000000000000, -0.0118641100000000 ] - [ 0.0000626600000000, -0.0006931200000000, -0.0000045600000000 ] - [ 0.0000626600000000, 0.0006931200000000, -0.0000045600000000 ] - [ 0.0115536900000000, 0.0000000000000000, -0.0058491600000000 ] - [ 0.0002276300000000, -0.0008950400000000, 0.0001452300000000 ] - [ 0.0002276300000000, 0.0008950400000000, 0.0001452300000000 ] - [ 0.0027966700000000, -0.0042875500000000, 0.0018546800000000 ] - [ -0.0002831000000000, 0.0000000000000000, -0.0005160500000000 ] - [ 0.0027966700000000, 0.0042875500000000, 0.0018546800000000 ] - [ 0.0043061300000000, 0.0000000000000000, 0.0045204700000000 ] - [ 0.0002327300000000, -0.0006465400000000, 0.0005144500000000 ] - [ 0.0002327300000000, 0.0006465400000000, 0.0005144500000000 ] - [ 0.0003192300000000, -0.0009220200000000, -0.0004069800000000 ] - [ -0.0000627700000000, 0.0000000000000000, -0.0000961500000000 ] - [ 0.0003192300000000, 0.0009220200000000, -0.0004069800000000 ] - [ 0.0018091400000000, -0.0004224400000000, 0.0001181200000000 ] - [ 0.0005639900000000, 0.0000000000000000, 0.0004020600000000 ] - [ 0.0018091400000000, 0.0004224400000000, 0.0001181200000000 ] - [ -0.0003134300000000, 0.0000000000000000, -0.0002107100000000 ] - [ -0.0005857700000000, -0.0003983400000000, -0.0000936300000000 ] - [ -0.0005857700000000, 0.0003983400000000, -0.0000936300000000 ] - [ 0.0030065300000000, 0.0000000000000000, 0.0023422000000000 ] - [ 0.0010995900000000, -0.0004041900000000, 0.0007605200000000 ] - [ 0.0010995900000000, 0.0004041900000000, 0.0007605200000000 ] - [ 0.0008204700000000, -0.0001632000000000, 0.0000822900000000 ] - [ 0.0003096100000000, 0.0000000000000000, -0.0000704300000000 ] - [ 0.0008204700000000, 0.0001632000000000, 0.0000822900000000 ] - [ 0.0032473800000000, 0.0011558800000000, -0.0002905200000000 ] - [ 0.0018620300000000, 0.0000000000000000, -0.0003309500000000 ] - [ 0.0032473800000000, -0.0011558800000000, -0.0002905200000000 ] - [ 0.0016537900000000, 0.0000000000000000, -0.0024911700000000 ] - [ 0.0008498100000000, -0.0002449800000000, -0.0008363300000000 ] - [ 0.0008498100000000, 0.0002449800000000, -0.0008363300000000 ] - [ 0.0245123600000000, 0.0000000000000000, -0.0117749700000000 ] - [ 0.0041800800000000, 0.0048036500000000, -0.0032040100000000 ] - [ 0.0041800800000000, -0.0048036500000000, -0.0032040100000000 ] - [ 0.0017503300000000, 0.0015642900000000, 0.0051426100000000 ] - [ -0.0001596900000000, 0.0000000000000000, 0.0012240200000000 ] - [ 0.0017503300000000, -0.0015642900000000, 0.0051426100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0175575100000000, -0.0021709900000000, -0.0016038800000000 ] - [ -0.0016057400000000, 0.0000000000000000, 0.0010391800000000 ] - [ -0.0175575100000000, 0.0021709900000000, -0.0016038800000000 ] - [ -0.0035989200000000, -0.0022589400000000, 0.0017167400000000 ] - [ -0.0005268100000000, 0.0000000000000000, 0.0005376200000000 ] - [ -0.0035989200000000, 0.0022589400000000, 0.0017167400000000 ] - [ -0.0136041600000000, 0.0000000000000000, -0.0055219500000000 ] - [ -0.0025468300000000, -0.0016344900000000, -0.0001118000000000 ] - [ -0.0025468300000000, 0.0016344900000000, -0.0001118000000000 ] - [ 0.0004943800000000, 0.0000000000000000, -0.0017869000000000 ] - [ -0.0003617000000000, -0.0007981800000000, -0.0000121500000000 ] - [ -0.0003617000000000, 0.0007981800000000, -0.0000121500000000 ] - [ 0.0055218900000000, -0.0032871800000000, 0.0005123700000000 ] - [ 0.0009597900000000, 0.0000000000000000, 0.0001715900000000 ] - [ 0.0055218900000000, 0.0032871800000000, 0.0005123700000000 ] - [ 0.0032302900000000, -0.0009745000000000, 0.0003455700000000 ] - [ 0.0010444000000000, 0.0000000000000000, -0.0004203800000000 ] - [ 0.0032302900000000, 0.0009745000000000, 0.0003455700000000 ] - [ 0.0032895300000000, 0.0000000000000000, 0.0025397400000000 ] - [ 0.0014745700000000, 0.0007161000000000, 0.0010322000000000 ] - [ 0.0014745700000000, -0.0007161000000000, 0.0010322000000000 ] - [ 0.0003810000000000, 0.0000000000000000, -0.0011810000000000 ] - [ 0.0003868000000000, -0.0002159400000000, -0.0005551200000000 ] - [ 0.0003868000000000, 0.0002159400000000, -0.0005551200000000 ] - [ 0.0007284100000000, -0.0007796800000000, -0.0026131800000000 ] - [ 0.0011278600000000, 0.0000000000000000, -0.0009249500000000 ] - [ 0.0007284100000000, 0.0007796800000000, -0.0026131800000000 ] - [ -0.0592959100000000, 0.0000000000000000, 0.0357511400000000 ] - [ -0.0023176600000000, -0.0025311100000000, 0.0014870300000000 ] - [ -0.0023176600000000, 0.0025311100000000, 0.0014870300000000 ] - [ 0.0032979500000000, -0.0009369400000000, -0.0002696000000000 ] - [ 0.0022647700000000, 0.0000000000000000, 0.0002484500000000 ] - [ 0.0032979500000000, 0.0009369400000000, -0.0002696000000000 ] - [ 0.0062329400000000, 0.0000000000000000, -0.0021658600000000 ] - [ 0.0014392300000000, 0.0000233300000000, -0.0008129500000000 ] - [ 0.0014392300000000, -0.0000233300000000, -0.0008129500000000 ] - [ 0.0016442600000000, 0.0000000000000000, -0.0011293100000000 ] - [ 0.0006165500000000, 0.0002406400000000, -0.0007952800000000 ] - [ 0.0006165500000000, -0.0002406400000000, -0.0007952800000000 ] - [ -0.0001268100000000, -0.0000781000000000, 0.0008233800000000 ] - [ -0.0002749400000000, 0.0000000000000000, 0.0005945900000000 ] - [ -0.0001268100000000, 0.0000781000000000, 0.0008233800000000 ] - [ 0.0057778700000000, -0.0001663600000000, 0.0036512000000000 ] - [ 0.0008212000000000, 0.0000000000000000, 0.0006192400000000 ] - [ 0.0057778700000000, 0.0001663600000000, 0.0036512000000000 ] - [ 0.0017248400000000, 0.0000000000000000, -0.0003370200000000 ] - [ -0.0006848700000000, 0.0001335100000000, 0.0007916300000000 ] - [ -0.0006848700000000, -0.0001335100000000, 0.0007916300000000 ] - [ 0.1016541400000000, 0.0000000000000000, -0.0511890500000000 ] - [ 0.0031409100000000, -0.0014794800000000, -0.0009453700000000 ] - [ 0.0031409100000000, 0.0014794800000000, -0.0009453700000000 ] - [ 0.0007084300000000, 0.0011137700000000, 0.0007244100000000 ] - [ 0.0005859900000000, 0.0000000000000000, 0.0001151600000000 ] - [ 0.0007084300000000, -0.0011137700000000, 0.0007244100000000 ] - [ 0.0110309700000000, 0.0049499500000000, -0.0000487000000000 ] - [ 0.0013641300000000, 0.0000000000000000, -0.0005838900000000 ] - [ 0.0110309700000000, -0.0049499500000000, -0.0000487000000000 ] - [ 0.0108286000000000, 0.0000000000000000, 0.0117466000000000 ] - [ 0.0001361000000000, 0.0006792700000000, -0.0001930200000000 ] - [ 0.0001361000000000, -0.0006792700000000, -0.0001930200000000 ] - [ -0.0110471900000000, 0.0000000000000000, 0.0064000400000000 ] - [ 0.0003577200000000, 0.0008987300000000, 0.0002493900000000 ] - [ 0.0003577200000000, -0.0008987300000000, 0.0002493900000000 ] - [ -0.0032566500000000, 0.0043072500000000, -0.0026756200000000 ] - [ -0.0001693900000000, 0.0000000000000000, -0.0002944800000000 ] - [ -0.0032566500000000, -0.0043072500000000, -0.0026756200000000 ] - [ -0.0038508800000000, 0.0000000000000000, -0.0037119000000000 ] - [ 0.0002303200000000, 0.0006486700000000, 0.0002926100000000 ] - [ 0.0002303200000000, -0.0006486700000000, 0.0002926100000000 ] - [ -0.0008811400000000, 0.0009241800000000, 0.0000207700000000 ] - [ -0.0005015700000000, 0.0000000000000000, -0.0002923000000000 ] - [ -0.0008811400000000, -0.0009241800000000, 0.0000207700000000 ] - [ -0.0020122500000000, 0.0004279700000000, 0.0000706200000000 ] - [ -0.0007624700000000, 0.0000000000000000, -0.0002172200000000 ] - [ -0.0020122500000000, -0.0004279700000000, 0.0000706200000000 ] - [ -0.0015604700000000, 0.0000000000000000, -0.0002914500000000 ] - [ -0.0012871500000000, 0.0004006600000000, -0.0004107600000000 ] - [ -0.0012871500000000, -0.0004006600000000, -0.0004107600000000 ] - [ -0.0032910600000000, 0.0000000000000000, -0.0021483200000000 ] - [ -0.0013903700000000, 0.0004083900000000, -0.0005794900000000 ] - [ -0.0013903700000000, -0.0004083900000000, -0.0005794900000000 ] - [ -0.0005299100000000, 0.0001650500000000, 0.0000931600000000 ] - [ -0.0000175700000000, 0.0000000000000000, 0.0002468200000000 ] - [ -0.0005299100000000, -0.0001650500000000, 0.0000931600000000 ] - [ -0.0013702400000000, -0.0011395200000000, -0.0002167300000000 ] - [ 0.0000148700000000, 0.0000000000000000, -0.0001749600000000 ] - [ -0.0013702400000000, 0.0011395200000000, -0.0002167300000000 ] - [ -0.0014493400000000, 0.0000000000000000, 0.0026525600000000 ] - [ -0.0006488800000000, 0.0002473800000000, 0.0010134100000000 ] - [ -0.0006488800000000, -0.0002473800000000, 0.0010134100000000 ] - [ -0.0235804700000000, 0.0000000000000000, 0.0111752700000000 ] - [ -0.0035972500000000, -0.0047839400000000, 0.0028024700000000 ] - [ -0.0035972500000000, 0.0047839400000000, 0.0028024700000000 ] - [ -0.0022051000000000, -0.0015480200000000, -0.0043108600000000 ] - [ -0.0003042200000000, 0.0000000000000000, -0.0004120300000000 ] - [ -0.0022051000000000, 0.0015480200000000, -0.0043108600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0064230700000000, 0.0195529000000000, 0.0036198800000000 ] - [ -0.0000102500000000, -0.0066142500000000, 0.0001467000000000 ] - [ -0.0053529200000000, 0.0183447900000000, -0.0033598900000000 ] - [ -0.0018020800000000, 0.0017375200000000, -0.0037071900000000 ] - [ 0.0001228400000000, -0.0028515500000000, 0.0000193700000000 ] - [ 0.0020741100000000, 0.0016897700000000, 0.0037402500000000 ] - [ -0.0001147300000000, 0.0132722800000000, 0.0000068700000000 ] - [ 0.0022639100000000, -0.0042135800000000, 0.0017836900000000 ] - [ -0.0024860000000000, -0.0042215400000000, -0.0017222100000000 ] - [ 0.0000083000000000, 0.0018082600000000, 0.0001687000000000 ] - [ 0.0007948900000000, -0.0008895500000000, -0.0003142200000000 ] - [ -0.0007601200000000, -0.0009001700000000, 0.0006163700000000 ] - [ 0.0015957800000000, 0.0011686800000000, -0.0008767400000000 ] - [ -0.0000154900000000, -0.0024814300000000, -0.0001534700000000 ] - [ -0.0016568900000000, 0.0011195200000000, 0.0005636200000000 ] - [ 0.0007902600000000, 0.0007638800000000, 0.0009892700000000 ] - [ 0.0001206800000000, -0.0015101600000000, -0.0000199900000000 ] - [ -0.0005579000000000, 0.0007476000000000, -0.0010358600000000 ] - [ -0.0001345800000000, 0.0037129000000000, -0.0000238200000000 ] - [ -0.0012776100000000, -0.0018440800000000, -0.0007402000000000 ] - [ 0.0010158900000000, -0.0018447900000000, 0.0006844900000000 ] - [ 0.0000114400000000, 0.0014555200000000, -0.0001506100000000 ] - [ -0.0003304800000000, -0.0007292100000000, -0.0000084500000000 ] - [ 0.0003543400000000, -0.0007345300000000, -0.0002906600000000 ] - [ 0.0001907000000000, 0.0016184200000000, 0.0051771400000000 ] - [ 0.0018015300000000, -0.0031196200000000, 0.0000255500000000 ] - [ 0.0034109000000000, 0.0016027800000000, -0.0051203800000000 ] - [ -0.0016195700000000, 0.0194846800000000, -0.0001661900000000 ] - [ 0.0010970200000000, -0.0095917200000000, -0.0015956500000000 ] - [ -0.0046743700000000, -0.0095936700000000, 0.0016097800000000 ] - [ 0.0020703900000000, 0.0005247200000000, -0.0001665000000000 ] - [ 0.0017987100000000, -0.0010113500000000, -0.0000192000000000 ] - [ 0.0015152300000000, 0.0005130600000000, 0.0001339500000000 ] - [ -0.0018039900000000, 0.0019711500000000, -0.0000197000000000 ] - [ -0.0048669500000000, -0.0007492100000000, 0.0008899400000000 ] - [ 0.0012278800000000, -0.0007660300000000, -0.0009178000000000 ] - [ 0.0002220600000000, -0.0021269300000000, -0.0004029200000000 ] - [ 0.0005624700000000, 0.0010999100000000, -0.0000728600000000 ] - [ -0.0001060700000000, 0.0011046900000000, -0.0007336500000000 ] - [ 0.0011788600000000, -0.0003250300000000, -0.0002340500000000 ] - [ -0.0002836700000000, 0.0007793100000000, 0.0001911500000000 ] - [ -0.0017440800000000, -0.0003208700000000, 0.0006202600000000 ] - [ 0.0003078800000000, 0.0059664300000000, -0.0157836700000000 ] - [ -0.0001048900000000, 0.0023063800000000, -0.0000972900000000 ] - [ -0.0005172500000000, 0.0059501100000000, 0.0154494200000000 ] - [ -0.0009464800000000, -0.0037585000000000, 0.0002551100000000 ] - [ -0.0006987000000000, 0.0021795200000000, -0.0009887900000000 ] - [ -0.0011751900000000, 0.0021836700000000, 0.0014879100000000 ] - [ -0.0013832900000000, -0.1115668600000000, -0.0000201800000000 ] - [ -0.0016407800000000, 0.0053138500000000, -0.0002083700000000 ] - [ 0.0013170900000000, 0.0052890800000000, 0.0000392500000000 ] - [ -0.0009713100000000, -0.0005630200000000, -0.0003285300000000 ] - [ 0.0001439000000000, 0.0014432700000000, -0.0000888500000000 ] - [ 0.0012553600000000, -0.0005477100000000, 0.0001393500000000 ] - [ -0.0015876300000000, 0.0162234500000000, 0.0234130000000000 ] - [ 0.0009338900000000, 0.0052106500000000, 0.0002589900000000 ] - [ 0.0034354000000000, 0.0161332900000000, -0.0225699000000000 ] - [ 0.0000306600000000, -0.0010387300000000, -0.0001693500000000 ] - [ 0.0007014100000000, 0.0027743200000000, 0.0023831100000000 ] - [ -0.0004970500000000, 0.0027718500000000, -0.0025515300000000 ] - [ 0.0003553900000000, -0.0028739100000000, 0.0002076800000000 ] - [ -0.0016269600000000, 0.0007361700000000, -0.0001305900000000 ] - [ 0.0021876900000000, 0.0007454200000000, 0.0005179700000000 ] - [ -0.0026245000000000, -0.0000880800000000, -0.0021749800000000 ] - [ -0.0002302100000000, 0.0019423200000000, -0.0004061400000000 ] - [ 0.0021698200000000, -0.0000561700000000, 0.0013701200000000 ] - [ 0.0002442500000000, -0.0007729300000000, 0.0004207900000000 ] - [ -0.0003496500000000, 0.0005888500000000, -0.0000207100000000 ] - [ 0.0008045200000000, 0.0005954600000000, 0.0008289800000000 ] - [ -0.0006203900000000, -0.0004451800000000, 0.0000159600000000 ] - [ -0.0002852100000000, 0.0008794000000000, -0.0001936600000000 ] - [ 0.0000554500000000, -0.0004330300000000, -0.0004074500000000 ] - [ 0.0001096900000000, -0.0005269500000000, 0.0004521600000000 ] - [ -0.0000991500000000, 0.0009993000000000, 0.0000931600000000 ] - [ -0.0002953200000000, -0.0005192800000000, -0.0002713000000000 ] - [ -0.0009342800000000, -0.0007418900000000, -0.0002533200000000 ] - [ -0.0006502800000000, 0.0003664200000000, -0.0001394800000000 ] - [ -0.0012189900000000, 0.0003722500000000, -0.0003654700000000 ] - [ -0.0001371200000000, -0.0010729100000000, 0.0000895000000000 ] - [ 0.0002657200000000, 0.0005532700000000, 0.0003947000000000 ] - [ -0.0005469300000000, 0.0005618100000000, -0.0002105100000000 ] - [ -0.0000152600000000, -0.0002910500000000, -0.0001791700000000 ] - [ 0.0001467000000000, 0.0005896600000000, 0.0000876100000000 ] - [ 0.0003130600000000, -0.0002868600000000, 0.0003560800000000 ] - [ 0.0005333800000000, -0.0010680600000000, -0.0003118100000000 ] - [ 0.0009399900000000, 0.0019476600000000, -0.0002529400000000 ] - [ 0.0013491000000000, -0.0010514900000000, -0.0001922100000000 ] - [ 0.0001025400000000, -0.0008296300000000, 0.0000925100000000 ] - [ 0.0003953300000000, 0.0004058600000000, -0.0004897700000000 ] - [ -0.0001882000000000, 0.0004109900000000, 0.0006637900000000 ] - [ 0.0002436800000000, -0.0082798500000000, -0.0001787700000000 ] - [ 0.0052506600000000, 0.0069294100000000, -0.0038311900000000 ] - [ -0.0046322500000000, 0.0068578900000000, 0.0033933100000000 ] - [ 0.0034885600000000, -0.0007705800000000, 0.0045543500000000 ] - [ -0.0002262700000000, 0.0014748000000000, 0.0004098800000000 ] - [ -0.0039311400000000, -0.0007532000000000, -0.0036935000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015375900000000, 0.0048128200000000, 0.0178338000000000 ] - [ -0.0007312200000000, 0.0000000000000000, 0.0024935500000000 ] - [ 0.0015375900000000, -0.0048128200000000, 0.0178338000000000 ] - [ -0.0047597900000000, -0.0037305700000000, -0.0047080100000000 ] - [ -0.0008365300000000, 0.0000000000000000, -0.0011406600000000 ] - [ -0.0047597900000000, 0.0037305700000000, -0.0047080100000000 ] - [ -0.0014665700000000, 0.0000000000000000, 0.0119575300000000 ] - [ -0.0015091700000000, 0.0044573100000000, 0.0015298700000000 ] - [ -0.0015091700000000, -0.0044573100000000, 0.0015298700000000 ] - [ 0.0032155600000000, 0.0000000000000000, -0.0100348700000000 ] - [ 0.0001772100000000, -0.0001105900000000, -0.0030152700000000 ] - [ 0.0001772100000000, 0.0001105900000000, -0.0030152700000000 ] - [ 0.0022150500000000, -0.0034365700000000, 0.0051062100000000 ] - [ 0.0005844800000000, 0.0000000000000000, 0.0017342400000000 ] - [ 0.0022150500000000, 0.0034365700000000, 0.0051062100000000 ] - [ -0.0022243400000000, 0.0021069000000000, -0.0011350700000000 ] - [ -0.0004264800000000, 0.0000000000000000, -0.0004431500000000 ] - [ -0.0022243400000000, -0.0021069000000000, -0.0011350700000000 ] - [ -0.0010763200000000, 0.0000000000000000, 0.0006585500000000 ] - [ -0.0007379000000000, -0.0006285300000000, 0.0003272100000000 ] - [ -0.0007379000000000, 0.0006285300000000, 0.0003272100000000 ] - [ -0.0001434900000000, 0.0000000000000000, -0.0030255100000000 ] - [ 0.0001163600000000, 0.0005177000000000, -0.0018513100000000 ] - [ 0.0001163600000000, -0.0005177000000000, -0.0018513100000000 ] - [ 0.0046851800000000, 0.0022679400000000, -0.0089406400000000 ] - [ 0.0025780200000000, 0.0000000000000000, -0.0013032700000000 ] - [ 0.0046851800000000, -0.0022679400000000, -0.0089406400000000 ] - [ -0.0542591700000000, 0.0000000000000000, 0.1108668600000000 ] - [ 0.0009610800000000, -0.0083492300000000, 0.0031927800000000 ] - [ 0.0009610800000000, 0.0083492300000000, 0.0031927800000000 ] - [ 0.0027610700000000, -0.0004305600000000, -0.0023751700000000 ] - [ 0.0019329200000000, 0.0000000000000000, -0.0010918800000000 ] - [ 0.0027610700000000, 0.0004305600000000, -0.0023751700000000 ] - [ 0.0006429600000000, 0.0000000000000000, 0.0012076100000000 ] - [ -0.0014536000000000, 0.0007047100000000, 0.0012406200000000 ] - [ -0.0014536000000000, -0.0007047100000000, 0.0012406200000000 ] - [ 0.0027558600000000, 0.0000000000000000, 0.0010803700000000 ] - [ 0.0013082900000000, 0.0007619300000000, 0.0006542200000000 ] - [ 0.0013082900000000, -0.0007619300000000, 0.0006542200000000 ] - [ -0.0023345500000000, -0.0002821200000000, 0.0013901000000000 ] - [ -0.0007834700000000, 0.0000000000000000, 0.0007816100000000 ] - [ -0.0023345500000000, 0.0002821200000000, 0.0013901000000000 ] - [ -0.0040298100000000, -0.0147587700000000, 0.0129444000000000 ] - [ -0.0007294700000000, 0.0000000000000000, -0.0010225800000000 ] - [ -0.0040298100000000, 0.0147587700000000, 0.0129444000000000 ] - [ -0.0029262000000000, 0.0000000000000000, 0.0054013600000000 ] - [ -0.0003952400000000, -0.0023202300000000, 0.0025580900000000 ] - [ -0.0003952400000000, 0.0023202300000000, 0.0025580900000000 ] - [ 0.0529396200000000, 0.0000000000000000, -0.2087487100000000 ] - [ 0.0007336600000000, 0.0001099300000000, -0.0047019300000000 ] - [ 0.0007336600000000, -0.0001099300000000, -0.0047019300000000 ] - [ 0.0009618300000000, 0.0002416500000000, 0.0047154500000000 ] - [ 0.0003536300000000, 0.0000000000000000, 0.0020302100000000 ] - [ 0.0009618300000000, -0.0002416500000000, 0.0047154500000000 ] - [ 0.0030091900000000, 0.0283062800000000, 0.0116980600000000 ] - [ 0.0029002900000000, 0.0000000000000000, -0.0004922200000000 ] - [ 0.0030091900000000, -0.0283062800000000, 0.0116980600000000 ] - [ 0.0117766300000000, 0.0000000000000000, 0.0180774300000000 ] - [ -0.0001281900000000, 0.0022331100000000, 0.0028528400000000 ] - [ -0.0001281900000000, -0.0022331100000000, 0.0028528400000000 ] - [ -0.0190981200000000, 0.0000000000000000, -0.0110779400000000 ] - [ -0.0017220000000000, 0.0004389800000000, -0.0011534900000000 ] - [ -0.0017220000000000, -0.0004389800000000, -0.0011534900000000 ] - [ 0.0044155800000000, -0.0041912500000000, -0.0024961700000000 ] - [ 0.0006270900000000, 0.0000000000000000, -0.0015158500000000 ] - [ 0.0044155800000000, 0.0041912500000000, -0.0024961700000000 ] - [ 0.0064556300000000, 0.0000000000000000, 0.0107858000000000 ] - [ 0.0003171300000000, -0.0006651100000000, 0.0015616000000000 ] - [ 0.0003171300000000, 0.0006651100000000, 0.0015616000000000 ] - [ -0.0009171200000000, 0.0003233800000000, 0.0016354000000000 ] - [ -0.0004013600000000, 0.0000000000000000, 0.0005214700000000 ] - [ -0.0009171200000000, -0.0003233800000000, 0.0016354000000000 ] - [ -0.0003449200000000, 0.0004800700000000, 0.0002614600000000 ] - [ 0.0001437800000000, 0.0000000000000000, 0.0001243700000000 ] - [ -0.0003449200000000, -0.0004800700000000, 0.0002614600000000 ] - [ -0.0009016300000000, 0.0000000000000000, 0.0007065300000000 ] - [ -0.0009339500000000, 0.0001315600000000, 0.0003378400000000 ] - [ -0.0009339500000000, -0.0001315600000000, 0.0003378400000000 ] - [ -0.0024079500000000, 0.0000000000000000, -0.0024621900000000 ] - [ -0.0008231300000000, 0.0003051800000000, -0.0011265700000000 ] - [ -0.0008231300000000, -0.0003051800000000, -0.0011265700000000 ] - [ 0.0001381700000000, -0.0002660800000000, 0.0017127600000000 ] - [ -0.0000126400000000, 0.0000000000000000, 0.0009193600000000 ] - [ 0.0001381700000000, 0.0002660800000000, 0.0017127600000000 ] - [ 0.0010732800000000, -0.0007229900000000, -0.0012656200000000 ] - [ 0.0007958000000000, 0.0000000000000000, -0.0008394500000000 ] - [ 0.0010732800000000, 0.0007229900000000, -0.0012656200000000 ] - [ 0.0010946200000000, 0.0000000000000000, 0.0008742400000000 ] - [ 0.0006334900000000, -0.0004421200000000, 0.0002685100000000 ] - [ 0.0006334900000000, 0.0004421200000000, 0.0002685100000000 ] - [ -0.0109357400000000, 0.0000000000000000, -0.0004405600000000 ] - [ -0.0000427400000000, -0.0008462800000000, -0.0006683700000000 ] - [ -0.0000427400000000, 0.0008462800000000, -0.0006683700000000 ] - [ 0.0014737300000000, 0.0010554200000000, -0.0015563400000000 ] - [ 0.0000165800000000, 0.0000000000000000, -0.0002367500000000 ] - [ 0.0014737300000000, -0.0010554200000000, -0.0015563400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015418200000000, -0.0046624800000000, -0.0175676700000000 ] - [ 0.0006864500000000, 0.0000000000000000, -0.0021791400000000 ] - [ -0.0015418200000000, 0.0046624800000000, -0.0175676700000000 ] - [ 0.0049604700000000, 0.0036986800000000, 0.0047680600000000 ] - [ 0.0010743200000000, 0.0000000000000000, 0.0011929800000000 ] - [ 0.0049604700000000, -0.0036986800000000, 0.0047680600000000 ] - [ 0.0002153100000000, 0.0000000000000000, -0.0132932500000000 ] - [ 0.0012523000000000, -0.0044640700000000, -0.0015050200000000 ] - [ 0.0012523000000000, 0.0044640700000000, -0.0015050200000000 ] - [ -0.0031808600000000, 0.0000000000000000, 0.0103117200000000 ] - [ -0.0001496400000000, 0.0000992500000000, 0.0033153100000000 ] - [ -0.0001496400000000, -0.0000992500000000, 0.0033153100000000 ] - [ -0.0022113000000000, 0.0034030800000000, -0.0053953200000000 ] - [ -0.0006031600000000, 0.0000000000000000, -0.0020319100000000 ] - [ -0.0022113000000000, -0.0034030800000000, -0.0053953200000000 ] - [ 0.0024965900000000, -0.0021241200000000, 0.0010782900000000 ] - [ 0.0006822500000000, 0.0000000000000000, 0.0003908700000000 ] - [ 0.0024965900000000, 0.0021241200000000, 0.0010782900000000 ] - [ 0.0008601800000000, 0.0000000000000000, -0.0006818500000000 ] - [ 0.0005067400000000, 0.0006355300000000, -0.0003597500000000 ] - [ 0.0005067400000000, -0.0006355300000000, -0.0003597500000000 ] - [ 0.0001730700000000, 0.0000000000000000, 0.0027148200000000 ] - [ -0.0000864600000000, -0.0005218200000000, 0.0015433200000000 ] - [ -0.0000864600000000, 0.0005218200000000, 0.0015433200000000 ] - [ -0.0011076600000000, -0.0022835500000000, 0.0089682400000000 ] - [ 0.0010100900000000, 0.0000000000000000, 0.0013251300000000 ] - [ -0.0011076600000000, 0.0022835500000000, 0.0089682400000000 ] - [ 0.0473016900000000, 0.0000000000000000, -0.1048347500000000 ] - [ -0.0045634400000000, 0.0083247700000000, -0.0031154700000000 ] - [ -0.0045634400000000, -0.0083247700000000, -0.0031154700000000 ] - [ 0.0008582300000000, 0.0004213900000000, 0.0023428600000000 ] - [ 0.0016714000000000, 0.0000000000000000, 0.0010590700000000 ] - [ 0.0008582300000000, -0.0004213900000000, 0.0023428600000000 ] - [ -0.0041697200000000, 0.0000000000000000, -0.0012595400000000 ] - [ -0.0021057900000000, -0.0007084700000000, -0.0012877900000000 ] - [ -0.0021057900000000, 0.0007084700000000, -0.0012877900000000 ] - [ -0.0022829200000000, 0.0000000000000000, -0.0018974200000000 ] - [ -0.0008451700000000, -0.0007589800000000, -0.0014681600000000 ] - [ -0.0008451700000000, 0.0007589800000000, -0.0014681600000000 ] - [ 0.0017715400000000, 0.0002836100000000, -0.0009976100000000 ] - [ 0.0002153600000000, 0.0000000000000000, -0.0003884100000000 ] - [ 0.0017715400000000, -0.0002836100000000, -0.0009976100000000 ] - [ 0.0038827500000000, 0.0149525700000000, -0.0131785300000000 ] - [ 0.0005369500000000, 0.0000000000000000, 0.0008539600000000 ] - [ 0.0038827500000000, -0.0149525700000000, -0.0131785300000000 ] - [ 0.0010866300000000, 0.0000000000000000, -0.0049072100000000 ] - [ -0.0014781300000000, 0.0023326000000000, -0.0020526800000000 ] - [ -0.0014781300000000, -0.0023326000000000, -0.0020526800000000 ] - [ -0.0488647600000000, 0.0000000000000000, 0.2041403800000000 ] - [ -0.0009905900000000, -0.0001377100000000, 0.0045059400000000 ] - [ -0.0009905900000000, 0.0001377100000000, 0.0045059400000000 ] - [ -0.0006615600000000, -0.0002262700000000, -0.0048874800000000 ] - [ -0.0000559000000000, 0.0000000000000000, -0.0022070500000000 ] - [ -0.0006615600000000, 0.0002262700000000, -0.0048874800000000 ] - [ -0.0010853100000000, -0.0279685600000000, -0.0111496500000000 ] - [ -0.0010149500000000, 0.0000000000000000, 0.0009851400000000 ] - [ -0.0010853100000000, 0.0279685600000000, -0.0111496500000000 ] - [ -0.0114470000000000, 0.0000000000000000, -0.0181169600000000 ] - [ 0.0003293900000000, -0.0022230700000000, -0.0030363000000000 ] - [ 0.0003293900000000, 0.0022230700000000, -0.0030363000000000 ] - [ 0.0194509600000000, 0.0000000000000000, 0.0112419900000000 ] - [ 0.0022873200000000, -0.0004346700000000, 0.0015373000000000 ] - [ 0.0022873200000000, 0.0004346700000000, 0.0015373000000000 ] - [ -0.0048820200000000, 0.0042256500000000, 0.0017076000000000 ] - [ -0.0010859600000000, 0.0000000000000000, 0.0007088300000000 ] - [ -0.0048820200000000, -0.0042256500000000, 0.0017076000000000 ] - [ -0.0060722600000000, 0.0000000000000000, -0.0100764100000000 ] - [ 0.0001383200000000, 0.0006702900000000, -0.0007473200000000 ] - [ 0.0001383200000000, -0.0006702900000000, -0.0007473200000000 ] - [ 0.0003358600000000, -0.0003093600000000, -0.0020229400000000 ] - [ -0.0001721200000000, 0.0000000000000000, -0.0009113800000000 ] - [ 0.0003358600000000, 0.0003093600000000, -0.0020229400000000 ] - [ 0.0001276500000000, -0.0004771600000000, -0.0000821100000000 ] - [ -0.0003509400000000, 0.0000000000000000, 0.0000537900000000 ] - [ 0.0001276500000000, 0.0004771600000000, -0.0000821100000000 ] - [ -0.0009771000000000, 0.0000000000000000, -0.0012150100000000 ] - [ -0.0009425500000000, -0.0001269500000000, -0.0008461200000000 ] - [ -0.0009425500000000, 0.0001269500000000, -0.0008461200000000 ] - [ 0.0020826800000000, 0.0000000000000000, 0.0026189000000000 ] - [ 0.0005170300000000, -0.0003000400000000, 0.0012946600000000 ] - [ 0.0005170300000000, 0.0003000400000000, 0.0012946600000000 ] - [ 0.0001490200000000, 0.0002691900000000, -0.0015325500000000 ] - [ 0.0003045800000000, 0.0000000000000000, -0.0007395400000000 ] - [ 0.0001490200000000, -0.0002691900000000, -0.0015325500000000 ] - [ 0.0007811900000000, 0.0007189600000000, 0.0007607300000000 ] - [ 0.0010657600000000, 0.0000000000000000, 0.0003349700000000 ] - [ 0.0007811900000000, -0.0007189600000000, 0.0007607300000000 ] - [ -0.0009065900000000, 0.0000000000000000, -0.0006710000000000 ] - [ -0.0004394500000000, 0.0004450500000000, -0.0000736900000000 ] - [ -0.0004394500000000, -0.0004450500000000, -0.0000736900000000 ] - [ 0.0114094300000000, 0.0000000000000000, 0.0001549300000000 ] - [ 0.0005615100000000, 0.0007824300000000, 0.0003208100000000 ] - [ 0.0005615100000000, -0.0007824300000000, 0.0003208100000000 ] - [ -0.0019489900000000, -0.0010621000000000, 0.0023076600000000 ] - [ -0.0004748600000000, 0.0000000000000000, 0.0010341500000000 ] - [ -0.0019489900000000, 0.0010621000000000, 0.0023076600000000 ]