# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e1ecb4c-53ba-45d8-89c4-2c8d80df5205/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 LiSiBiO4 / Pnma (62) / materials id 753327](https://mdr.nims.go.jp/datasets/dc5e52a0-aae6-4684-930d-44be7a7f6e1a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.555879720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.792532520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.844080530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.579063530000000, 0.750000000000000, 0.889823480000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.079063530000000, 0.750000000000000, 0.610176520000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.920936470000000, 0.250000000000000, 0.389823480000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.420936470000000, 0.250000000000000, 0.110176520000000 ] mass: 28.085500 - symbol: Bi # 9 coordinates: [ 0.720143960000000, 0.250000000000000, 0.938205430000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.220143960000000, 0.250000000000000, 0.561794570000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.779856040000000, 0.750000000000000, 0.438205430000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.279856040000000, 0.750000000000000, 0.061794570000000 ] mass: 208.980400 - symbol: O # 13 coordinates: [ 0.437933160000000, 0.750000000000000, 0.746064640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.658384130000000, 0.936833170000000, 0.749000540000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.658384130000000, 0.563166830000000, 0.749000540000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.927567200000000, 0.250000000000000, 0.723160530000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.427567200000000, 0.250000000000000, 0.776839470000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.158384130000000, 0.563166830000000, 0.750999460000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.158384130000000, 0.936833170000000, 0.750999460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.937933160000000, 0.750000000000000, 0.753935360000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.062066840000000, 0.250000000000000, 0.246064640000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.841615870000000, 0.436833170000000, 0.249000540000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.841615870000000, 0.063166830000000, 0.249000540000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.572432800000000, 0.750000000000000, 0.223160530000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.072432800000000, 0.750000000000000, 0.276839470000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.341615870000000, 0.063166830000000, 0.250999460000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.341615870000000, 0.436833170000000, 0.250999460000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.562066840000000, 0.250000000000000, 0.253935360000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094733932796271, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147220495015017, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206437525926102 ] # c*unit_cell: lattice: - [ 10.555879720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.792532520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.844080530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.579063530000000, 0.750000000000000, 0.889823480000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.079063530000000, 0.750000000000000, 0.610176520000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.920936470000000, 0.250000000000000, 0.389823480000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.420936470000000, 0.250000000000000, 0.110176520000000 ] mass: 28.085500 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.720143960000000, 0.250000000000000, 0.938205430000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.220143960000000, 0.250000000000000, 0.561794570000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.779856040000000, 0.750000000000000, 0.438205430000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.279856040000000, 0.750000000000000, 0.061794570000000 ] mass: 208.980400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.437933160000000, 0.750000000000000, 0.746064640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.658384130000000, 0.936833170000000, 0.749000540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.658384130000000, 0.563166830000000, 0.749000540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.927567200000000, 0.250000000000000, 0.723160530000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.427567200000000, 0.250000000000000, 0.776839470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.158384130000000, 0.563166830000000, 0.750999460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.158384130000000, 0.936833170000000, 0.750999460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.937933160000000, 0.750000000000000, 0.753935360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.062066840000000, 0.250000000000000, 0.246064640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.841615870000000, 0.436833170000000, 0.249000540000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.841615870000000, 0.063166830000000, 0.249000540000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.572432800000000, 0.750000000000000, 0.223160530000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.072432800000000, 0.750000000000000, 0.276839470000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.341615870000000, 0.063166830000000, 0.250999460000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.341615870000000, 0.436833170000000, 0.250999460000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.562066840000000, 0.250000000000000, 0.253935360000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.555879720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.585065040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.688161060000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.579063530000000, 0.375000000000000, 0.444911740000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.579063530000000, 0.875000000000000, 0.444911740000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.579063530000000, 0.375000000000000, 0.944911740000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.579063530000000, 0.875000000000000, 0.944911740000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.079063530000000, 0.375000000000000, 0.305088260000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.079063530000000, 0.875000000000000, 0.305088260000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.079063530000000, 0.375000000000000, 0.805088260000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.079063530000000, 0.875000000000000, 0.805088260000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.920936470000000, 0.125000000000000, 0.194911740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.920936470000000, 0.625000000000000, 0.194911740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.920936470000000, 0.125000000000000, 0.694911740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.920936470000000, 0.625000000000000, 0.694911740000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.420936470000000, 0.125000000000000, 0.055088260000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.420936470000000, 0.625000000000000, 0.055088260000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.420936470000000, 0.125000000000000, 0.555088260000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.420936470000000, 0.625000000000000, 0.555088260000000 ] mass: 28.085500 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.720143960000000, 0.125000000000000, 0.469102715000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.720143960000000, 0.625000000000000, 0.469102715000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.720143960000000, 0.125000000000000, 0.969102715000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.720143960000000, 0.625000000000000, 0.969102715000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.220143960000000, 0.125000000000000, 0.280897285000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.220143960000000, 0.625000000000000, 0.280897285000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.220143960000000, 0.125000000000000, 0.780897285000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.220143960000000, 0.625000000000000, 0.780897285000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.779856040000000, 0.375000000000000, 0.219102715000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.779856040000000, 0.875000000000000, 0.219102715000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.779856040000000, 0.375000000000000, 0.719102715000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.779856040000000, 0.875000000000000, 0.719102715000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.279856040000000, 0.375000000000000, 0.030897285000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.279856040000000, 0.875000000000000, 0.030897285000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.279856040000000, 0.375000000000000, 0.530897285000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 48 coordinates: [ 0.279856040000000, 0.875000000000000, 0.530897285000000 ] mass: 208.980400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.437933160000000, 0.375000000000000, 0.373032320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.437933160000000, 0.875000000000000, 0.373032320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.437933160000000, 0.375000000000000, 0.873032320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.437933160000000, 0.875000000000000, 0.873032320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.658384130000000, 0.468416585000000, 0.374500270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.658384130000000, 0.968416585000000, 0.374500270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.658384130000000, 0.468416585000000, 0.874500270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.658384130000000, 0.968416585000000, 0.874500270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.658384130000000, 0.281583415000000, 0.374500270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.658384130000000, 0.781583415000000, 0.374500270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.658384130000000, 0.281583415000000, 0.874500270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.658384130000000, 0.781583415000000, 0.874500270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.927567200000000, 0.125000000000000, 0.361580265000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.927567200000000, 0.625000000000000, 0.361580265000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.927567200000000, 0.125000000000000, 0.861580265000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.927567200000000, 0.625000000000000, 0.861580265000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.427567200000000, 0.125000000000000, 0.388419735000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.427567200000000, 0.625000000000000, 0.388419735000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.427567200000000, 0.125000000000000, 0.888419735000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.427567200000000, 0.625000000000000, 0.888419735000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.158384130000000, 0.281583415000000, 0.375499730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.158384130000000, 0.781583415000000, 0.375499730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.158384130000000, 0.281583415000000, 0.875499730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.158384130000000, 0.781583415000000, 0.875499730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.158384130000000, 0.468416585000000, 0.375499730000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.158384130000000, 0.968416585000000, 0.375499730000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.158384130000000, 0.468416585000000, 0.875499730000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.158384130000000, 0.968416585000000, 0.875499730000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.937933160000000, 0.375000000000000, 0.376967680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.937933160000000, 0.875000000000000, 0.376967680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.937933160000000, 0.375000000000000, 0.876967680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.937933160000000, 0.875000000000000, 0.876967680000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.062066840000000, 0.125000000000000, 0.123032320000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.062066840000000, 0.625000000000000, 0.123032320000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.062066840000000, 0.125000000000000, 0.623032320000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.062066840000000, 0.625000000000000, 0.623032320000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.841615870000000, 0.218416585000000, 0.124500270000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.841615870000000, 0.718416585000000, 0.124500270000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.841615870000000, 0.218416585000000, 0.624500270000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.841615870000000, 0.718416585000000, 0.624500270000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.841615870000000, 0.031583415000000, 0.124500270000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.841615870000000, 0.531583415000000, 0.124500270000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.841615870000000, 0.031583415000000, 0.624500270000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.841615870000000, 0.531583415000000, 0.624500270000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.572432800000000, 0.375000000000000, 0.111580265000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.572432800000000, 0.875000000000000, 0.111580265000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.572432800000000, 0.375000000000000, 0.611580265000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.572432800000000, 0.875000000000000, 0.611580265000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.072432800000000, 0.375000000000000, 0.138419735000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.072432800000000, 0.875000000000000, 0.138419735000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.072432800000000, 0.375000000000000, 0.638419735000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.072432800000000, 0.875000000000000, 0.638419735000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.341615870000000, 0.031583415000000, 0.125499730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.341615870000000, 0.531583415000000, 0.125499730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.341615870000000, 0.031583415000000, 0.625499730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.341615870000000, 0.531583415000000, 0.625499730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.341615870000000, 0.218416585000000, 0.125499730000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.341615870000000, 0.718416585000000, 0.125499730000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.341615870000000, 0.218416585000000, 0.625499730000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.341615870000000, 0.718416585000000, 0.625499730000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.562066840000000, 0.125000000000000, 0.126967680000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.562066840000000, 0.625000000000000, 0.126967680000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.562066840000000, 0.125000000000000, 0.626967680000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.562066840000000, 0.625000000000000, 0.626967680000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.139062980000000, -0.101545520000000, 0.044882410000000 ] - [ -0.125718950000000, 1.121637130000000, 0.087034430000000 ] - [ -0.042445670000000, 0.219141010000000, 1.216134750000000 ]- # 2 (Li) - [ 1.139062980000000, 0.101545520000000, 0.044882410000000 ] - [ 0.125718950000000, 1.121637130000000, -0.087034430000000 ] - [ -0.042445670000000, -0.219141010000000, 1.216134750000000 ]- # 3 (Li) - [ 1.139062980000000, 0.101545520000000, -0.044882410000000 ] - [ 0.125718950000000, 1.121637130000000, 0.087034430000000 ] - [ 0.042445670000000, 0.219141010000000, 1.216134750000000 ]- # 4 (Li) - [ 1.139062980000000, -0.101545520000000, -0.044882410000000 ] - [ -0.125718950000000, 1.121637130000000, -0.087034430000000 ] - [ 0.042445670000000, -0.219141010000000, 1.216134750000000 ]- # 5 (Si) - [ 3.612003560000000, 0.000000000000000, 0.422711750000000 ] - [ 0.000000000000000, 2.548935240000000, 0.000000000000000 ] - [ -0.545163960000000, 0.000000000000000, 2.869013400000000 ]- # 6 (Si) - [ 3.612003560000000, 0.000000000000000, -0.422711750000000 ] - [ 0.000000000000000, 2.548935240000000, 0.000000000000000 ] - [ 0.545163960000000, 0.000000000000000, 2.869013400000000 ]- # 7 (Si) - [ 3.612003560000000, 0.000000000000000, -0.422711750000000 ] - [ 0.000000000000000, 2.548935240000000, 0.000000000000000 ] - [ 0.545163960000000, 0.000000000000000, 2.869013400000000 ]- # 8 (Si) - [ 3.612003560000000, 0.000000000000000, 0.422711750000000 ] - [ 0.000000000000000, 2.548935240000000, 0.000000000000000 ] - [ -0.545163960000000, 0.000000000000000, 2.869013400000000 ]- # 9 (Bi) - [ 4.754680770000000, 0.000000000000000, -0.298945260000000 ] - [ 0.000000000000000, 4.995372990000000, 0.000000000000000 ] - [ 0.309823980000000, 0.000000000000000, 4.012192550000000 ]- # 10 (Bi) - [ 4.754680770000000, 0.000000000000000, 0.298945260000000 ] - [ 0.000000000000000, 4.995372990000000, 0.000000000000000 ] - [ -0.309823980000000, 0.000000000000000, 4.012192550000000 ]- # 11 (Bi) - [ 4.754680770000000, 0.000000000000000, 0.298945260000000 ] - [ 0.000000000000000, 4.995372990000000, 0.000000000000000 ] - [ -0.309823980000000, 0.000000000000000, 4.012192550000000 ]- # 12 (Bi) - [ 4.754680770000000, 0.000000000000000, -0.298945260000000 ] - [ 0.000000000000000, 4.995372990000000, 0.000000000000000 ] - [ 0.309823980000000, 0.000000000000000, 4.012192550000000 ]- # 13 (O) - [ -3.294322150000000, 0.000000000000000, 0.307873200000000 ] - [ 0.000000000000000, -1.173369420000000, 0.000000000000000 ] - [ 0.543327810000000, 0.000000000000000, -1.863668510000000 ]- # 14 (O) - [ -1.845963600000000, -0.357170670000000, 0.433022880000000 ] - [ -0.177584620000000, -3.167618810000000, -0.762500660000000 ] - [ 0.544503020000000, -0.430142200000000, -1.901965720000000 ]- # 15 (O) - [ -1.845963600000000, 0.357170670000000, 0.433022880000000 ] - [ 0.177584620000000, -3.167618810000000, 0.762500660000000 ] - [ 0.544503020000000, 0.430142200000000, -1.901965720000000 ]- # 16 (O) - [ -2.519497940000000, 0.000000000000000, 0.599549220000000 ] - [ 0.000000000000000, -1.157338320000000, 0.000000000000000 ] - [ 0.619594870000000, 0.000000000000000, -2.429740770000000 ]- # 17 (O) - [ -2.519497940000000, 0.000000000000000, -0.599549220000000 ] - [ 0.000000000000000, -1.157338320000000, 0.000000000000000 ] - [ -0.619594870000000, 0.000000000000000, -2.429740770000000 ]- # 18 (O) - [ -1.845963600000000, 0.357170670000000, -0.433022880000000 ] - [ 0.177584620000000, -3.167618810000000, -0.762500660000000 ] - [ -0.544503020000000, -0.430142200000000, -1.901965720000000 ]- # 19 (O) - [ -1.845963600000000, -0.357170670000000, -0.433022880000000 ] - [ -0.177584620000000, -3.167618810000000, 0.762500660000000 ] - [ -0.544503020000000, 0.430142200000000, -1.901965720000000 ]- # 20 (O) - [ -3.294322150000000, 0.000000000000000, -0.307873200000000 ] - [ 0.000000000000000, -1.173369420000000, 0.000000000000000 ] - [ -0.543327810000000, 0.000000000000000, -1.863668510000000 ]- # 21 (O) - [ -3.294322150000000, 0.000000000000000, -0.307873200000000 ] - [ 0.000000000000000, -1.173369420000000, 0.000000000000000 ] - [ -0.543327810000000, 0.000000000000000, -1.863668510000000 ]- # 22 (O) - [ -1.845963600000000, 0.357170670000000, -0.433022880000000 ] - [ 0.177584620000000, -3.167618810000000, -0.762500660000000 ] - [ -0.544503020000000, -0.430142200000000, -1.901965720000000 ]- # 23 (O) - [ -1.845963600000000, -0.357170670000000, -0.433022880000000 ] - [ -0.177584620000000, -3.167618810000000, 0.762500660000000 ] - [ -0.544503020000000, 0.430142200000000, -1.901965720000000 ]- # 24 (O) - [ -2.519497940000000, 0.000000000000000, -0.599549220000000 ] - [ 0.000000000000000, -1.157338320000000, 0.000000000000000 ] - [ -0.619594870000000, 0.000000000000000, -2.429740770000000 ]- # 25 (O) - [ -2.519497940000000, 0.000000000000000, 0.599549220000000 ] - [ 0.000000000000000, -1.157338320000000, 0.000000000000000 ] - [ 0.619594870000000, 0.000000000000000, -2.429740770000000 ]- # 26 (O) - [ -1.845963600000000, -0.357170670000000, 0.433022880000000 ] - [ -0.177584620000000, -3.167618810000000, -0.762500660000000 ] - [ 0.544503020000000, -0.430142200000000, -1.901965720000000 ]- # 27 (O) - [ -1.845963600000000, 0.357170670000000, 0.433022880000000 ] - [ 0.177584620000000, -3.167618810000000, 0.762500660000000 ] - [ 0.544503020000000, 0.430142200000000, -1.901965720000000 ]- # 28 (O) - [ -3.294322150000000, 0.000000000000000, 0.307873200000000 ] - [ 0.000000000000000, -1.173369420000000, 0.000000000000000 ] - [ 0.543327810000000, 0.000000000000000, -1.863668510000000 ]dielectric_constant: - [ 4.445417980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.305967390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.021340670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0267079700000000, 0.0072665300000000, 0.0130990700000000 ] - [ -0.0001883800000000, -0.0000238000000000, -0.0000513700000000 ] - [ -0.0005048800000000, 0.0001950500000000, -0.0000521200000000 ] - [ -0.0001500600000000, -0.0000140900000000, 0.0000080100000000 ] - [ -0.0010204500000000, 0.0000498000000000, -0.0005288100000000 ] - [ -0.0010217200000000, 0.0000582800000000, -0.0005288700000000 ] - [ -0.0003240000000000, -0.0001077100000000, -0.0000007400000000 ] - [ -0.0003233400000000, -0.0001075500000000, -0.0000008500000000 ] - [ 0.0003213700000000, -0.0000331900000000, -0.0000879500000000 ] - [ 0.0004151700000000, 0.0000845600000000, 0.0001041200000000 ] - [ 0.0004161200000000, 0.0000851600000000, 0.0001037100000000 ] - [ 0.0003215100000000, -0.0000335500000000, -0.0000887900000000 ] - [ 0.0007606700000000, -0.0000057300000000, 0.0000487100000000 ] - [ 0.0001671100000000, -0.0000579000000000, 0.0000091400000000 ] - [ 0.0007589700000000, -0.0000056900000000, 0.0000460400000000 ] - [ 0.0001671200000000, -0.0000575600000000, 0.0000088400000000 ] - [ -0.0017149600000000, -0.0000403300000000, 0.0016351800000000 ] - [ -0.0010454000000000, 0.0000072300000000, 0.0017127000000000 ] - [ -0.0014185700000000, -0.0005075200000000, 0.0013912800000000 ] - [ 0.0003977800000000, 0.0012210500000000, 0.0019103000000000 ] - [ -0.0029012600000000, 0.0001794500000000, -0.0016790200000000 ] - [ -0.0035875300000000, 0.0000117500000000, 0.0019543700000000 ] - [ -0.0032199500000000, 0.0001442500000000, -0.0019094800000000 ] - [ -0.0113511900000000, -0.0087485200000000, -0.0072439600000000 ] - [ -0.0067338700000000, -0.0087758100000000, -0.0038724200000000 ] - [ 0.0013333100000000, 0.0001441600000000, 0.0014910100000000 ] - [ 0.0009607900000000, 0.0000101900000000, 0.0053736600000000 ] - [ 0.0016499200000000, 0.0001820900000000, 0.0017229900000000 ] - [ 0.0049562700000000, 0.0012346600000000, -0.0014917500000000 ] - [ 0.0031343400000000, -0.0005100800000000, -0.0020104500000000 ] - [ 0.0035072000000000, 0.0000059300000000, -0.0016906700000000 ] - [ 0.0028359500000000, -0.0000401500000000, -0.0017647000000000 ] - [ 0.0073149000000000, -0.0005777000000000, 0.0101588700000000 ] - [ 0.0063987600000000, 0.0004401100000000, 0.0105578300000000 ] - [ 0.0150750700000000, -0.0070181900000000, 0.0122997500000000 ] - [ 0.0066854600000000, 0.0003654400000000, 0.0105706400000000 ] - [ 0.0078512300000000, 0.0019309000000000, -0.0078968800000000 ] - [ 0.0061898900000000, -0.0007760500000000, -0.0103424700000000 ] - [ 0.0082195900000000, 0.0058311100000000, -0.0148412700000000 ] - [ 0.0064120600000000, -0.0008788100000000, -0.0110334400000000 ] - [ -0.0062839500000000, -0.0008785600000000, 0.0102299600000000 ] - [ -0.0044806400000000, 0.0058107000000000, 0.0064494000000000 ] - [ -0.0065033800000000, -0.0007778900000000, 0.0109187300000000 ] - [ -0.0048231600000000, 0.0019136700000000, 0.0133544900000000 ] - [ -0.0060156200000000, 0.0003651700000000, -0.0106912300000000 ] - [ 0.0024355500000000, -0.0070942100000000, -0.0089555500000000 ] - [ -0.0063012800000000, 0.0004416700000000, -0.0107061000000000 ] - [ -0.0053870300000000, -0.0005792600000000, -0.0111034000000000 ] - [ 0.0049657200000000, -0.0000329500000000, -0.0017048300000000 ] - [ 0.0043546000000000, 0.0000414400000000, -0.0018446000000000 ] - [ 0.0047879200000000, 0.0000433400000000, -0.0016992500000000 ] - [ 0.0029708800000000, -0.0000268100000000, -0.0014087600000000 ] - [ -0.0015079600000000, 0.0116844500000000, -0.0051000900000000 ] - [ -0.0020177000000000, 0.0113996300000000, -0.0046328200000000 ] - [ -0.0013837000000000, 0.0119522100000000, -0.0052182500000000 ] - [ -0.0029421900000000, 0.0107237500000000, -0.0058086400000000 ] - [ -0.0015025700000000, -0.0113477700000000, -0.0052434800000000 ] - [ -0.0021976700000000, -0.0122108600000000, -0.0042933500000000 ] - [ -0.0018092700000000, -0.0100137700000000, -0.0056461700000000 ] - [ -0.0018640500000000, -0.0120649700000000, -0.0052433800000000 ] - [ 0.0001381200000000, 0.0010760300000000, -0.0011864200000000 ] - [ -0.0015859700000000, -0.0000021100000000, -0.0019244600000000 ] - [ 0.0005937800000000, 0.0026837400000000, -0.0044880500000000 ] - [ -0.0016607200000000, -0.0001571100000000, -0.0019356600000000 ] - [ -0.0027512300000000, -0.0000311100000000, 0.0018666700000000 ] - [ -0.0022129700000000, 0.0000082900000000, 0.0018589000000000 ] - [ -0.0031196700000000, -0.0002320300000000, 0.0016953500000000 ] - [ -0.0022231500000000, 0.0001034500000000, 0.0019802700000000 ] - [ -0.0009422800000000, -0.0121049900000000, 0.0050877600000000 ] - [ -0.0013435000000000, -0.0111970300000000, 0.0044721100000000 ] - [ -0.0005245500000000, -0.0124966000000000, 0.0051272100000000 ] - [ 0.0001945800000000, -0.0091700900000000, 0.0058519100000000 ] - [ -0.0009819000000000, 0.0116826000000000, 0.0053106400000000 ] - [ -0.0011475700000000, 0.0115671800000000, 0.0043957600000000 ] - [ -0.0009423100000000, 0.0116225300000000, 0.0053063100000000 ] - [ 0.0012058700000000, 0.0126555200000000, 0.0067783500000000 ] - [ 0.0058382000000000, 0.0000577700000000, 0.0017009300000000 ] - [ 0.0073286600000000, -0.0003057000000000, 0.0012891900000000 ] - [ 0.0058954900000000, 0.0002272900000000, 0.0016642300000000 ] - [ 0.0114197600000000, -0.0013668800000000, -0.0004327200000000 ] - [ 0.0007533700000000, -0.0013280300000000, -0.0038077100000000 ] - [ -0.0048129700000000, 0.0002257400000000, -0.0017441500000000 ] - [ -0.0033741700000000, -0.0003044800000000, -0.0021180500000000 ] - [ -0.0048696000000000, 0.0000574400000000, -0.0017071700000000 ] - [ 0.0025997600000000, 0.0140447500000000, -0.0047190400000000 ] - [ 0.0018802700000000, 0.0107294200000000, -0.0054415200000000 ] - [ 0.0010634600000000, 0.0120290500000000, -0.0061054700000000 ] - [ 0.0014672200000000, 0.0111138500000000, -0.0054819300000000 ] - [ 0.0032428900000000, -0.0104621500000000, -0.0035358500000000 ] - [ 0.0014665000000000, -0.0115994400000000, -0.0052628000000000 ] - [ 0.0012609100000000, -0.0116542300000000, -0.0061756500000000 ] - [ 0.0014254300000000, -0.0115406500000000, -0.0052596900000000 ] - [ 0.0016135900000000, 0.0001029000000000, -0.0018624900000000 ] - [ 0.0007171200000000, -0.0002295400000000, -0.0021493500000000 ] - [ 0.0016233700000000, 0.0000080500000000, -0.0019841700000000 ] - [ 0.0010795200000000, -0.0000310500000000, -0.0019792400000000 ] - [ 0.0021771800000000, -0.0001550200000000, 0.0019057900000000 ] - [ 0.0044731200000000, 0.0026663200000000, -0.0006336700000000 ] - [ 0.0022513700000000, -0.0000019800000000, 0.0019161900000000 ] - [ 0.0039811400000000, 0.0010797600000000, 0.0026570400000000 ] - [ -0.0005447200000000, -0.0125030000000000, 0.0047523200000000 ] - [ 0.0010273000000000, -0.0112659500000000, 0.0053490500000000 ] - [ 0.0003929700000000, -0.0118174800000000, 0.0059368600000000 ] - [ 0.0009025500000000, -0.0115349500000000, 0.0054671600000000 ] - [ 0.0005462000000000, 0.0111552600000000, 0.0053236900000000 ] - [ 0.0005985400000000, 0.0132164900000000, 0.0049202600000000 ] - [ 0.0002128000000000, 0.0110030300000000, 0.0062766500000000 ] - [ 0.0009066400000000, 0.0118744000000000, 0.0053260100000000 ] - [ -0.0077446600000000, -0.0000285400000000, 0.0019987200000000 ] - [ -0.0059247200000000, 0.0000441100000000, 0.0017082700000000 ] - [ -0.0063584900000000, 0.0000410500000000, 0.0015653100000000 ] - [ -0.0057440600000000, -0.0000326100000000, 0.0017034400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0072639600000000, -0.0203339300000000, -0.0156523500000000 ] - [ -0.0000239600000000, 0.0005320000000000, 0.0000060100000000 ] - [ 0.0001950700000000, -0.0010388500000000, 0.0000855200000000 ] - [ -0.0000142100000000, 0.0004145000000000, 0.0000436300000000 ] - [ -0.0000550500000000, 0.0028857400000000, -0.0000788800000000 ] - [ -0.0000535200000000, 0.0028560900000000, -0.0000825000000000 ] - [ 0.0001074700000000, 0.0003230100000000, 0.0000600400000000 ] - [ 0.0001075500000000, 0.0003238100000000, 0.0000605800000000 ] - [ 0.0000335800000000, 0.0002758600000000, 0.0000681700000000 ] - [ -0.0000849900000000, 0.0000986100000000, -0.0000418800000000 ] - [ -0.0000847300000000, 0.0000986900000000, -0.0000418400000000 ] - [ 0.0000331600000000, 0.0002756700000000, 0.0000685500000000 ] - [ -0.0000055300000000, -0.0007191600000000, 0.0000637000000000 ] - [ -0.0000576700000000, 0.0003384600000000, -0.0000250600000000 ] - [ -0.0000058700000000, -0.0007189200000000, 0.0000648900000000 ] - [ -0.0000576500000000, 0.0003387100000000, -0.0000250100000000 ] - [ -0.0022957800000000, 0.0005655000000000, 0.0016494600000000 ] - [ -0.0027626100000000, -0.0005940400000000, 0.0028135000000000 ] - [ -0.0024007900000000, 0.0008450700000000, 0.0016811300000000 ] - [ -0.0028071600000000, -0.0007752500000000, 0.0013216800000000 ] - [ -0.0021191600000000, 0.0011943300000000, -0.0012565000000000 ] - [ -0.0024746300000000, -0.0013355600000000, -0.0082603800000000 ] - [ -0.0019437600000000, 0.0011658000000000, -0.0017663200000000 ] - [ -0.0113768900000000, 0.0044895900000000, 0.0093419500000000 ] - [ -0.0068841600000000, 0.0044797400000000, 0.0128612700000000 ] - [ 0.0026068200000000, 0.0011629700000000, 0.0016376400000000 ] - [ 0.0020777100000000, -0.0013357600000000, -0.0048553500000000 ] - [ 0.0024300800000000, 0.0011955900000000, 0.0021457800000000 ] - [ 0.0017425300000000, -0.0007799400000000, -0.0020807200000000 ] - [ 0.0021470400000000, 0.0008464700000000, -0.0017201100000000 ] - [ 0.0017863700000000, -0.0005946400000000, -0.0005848600000000 ] - [ 0.0022532600000000, 0.0005658300000000, -0.0017530300000000 ] - [ 0.0052095500000000, -0.0013081500000000, 0.0110121300000000 ] - [ 0.0066577400000000, 0.0012908700000000, 0.0108358900000000 ] - [ -0.0006902200000000, -0.0004591700000000, 0.0114329000000000 ] - [ 0.0067901700000000, 0.0016941900000000, 0.0105329300000000 ] - [ 0.0118893400000000, -0.0019231600000000, -0.0070618200000000 ] - [ 0.0060023100000000, 0.0019186400000000, -0.0108898500000000 ] - [ 0.0097008300000000, -0.0021903100000000, -0.0125120900000000 ] - [ 0.0059383100000000, 0.0020702900000000, -0.0103023100000000 ] - [ -0.0067566000000000, 0.0020705800000000, 0.0109619500000000 ] - [ -0.0030010500000000, -0.0021653600000000, 0.0087548300000000 ] - [ -0.0066938500000000, 0.0019175600000000, 0.0103746400000000 ] - [ -0.0008117400000000, -0.0019195600000000, 0.0142029900000000 ] - [ -0.0059027600000000, 0.0016956500000000, -0.0107292400000000 ] - [ -0.0133731300000000, -0.0004283400000000, -0.0098460000000000 ] - [ -0.0060373300000000, 0.0012909300000000, -0.0104283400000000 ] - [ -0.0074878300000000, -0.0013072800000000, -0.0102474200000000 ] - [ 0.0053363300000000, -0.0002932100000000, -0.0016958000000000 ] - [ 0.0057613900000000, 0.0003041400000000, -0.0022413400000000 ] - [ 0.0053339100000000, -0.0003018500000000, -0.0016133300000000 ] - [ 0.0067346300000000, 0.0002421200000000, -0.0024356700000000 ] - [ -0.0011119000000000, 0.0107090600000000, -0.0056149300000000 ] - [ -0.0012023200000000, 0.0131252800000000, -0.0050868800000000 ] - [ -0.0012297100000000, 0.0105700500000000, -0.0055102400000000 ] - [ -0.0013646000000000, 0.0136013400000000, -0.0046302000000000 ] - [ -0.0011850300000000, -0.0120755700000000, -0.0052758000000000 ] - [ -0.0011209800000000, -0.0116302900000000, -0.0053955700000000 ] - [ -0.0010129700000000, -0.0125733300000000, -0.0050548200000000 ] - [ -0.0014550500000000, -0.0117682300000000, -0.0051019800000000 ] - [ -0.0003464800000000, 0.0003636000000000, -0.0042168000000000 ] - [ -0.0020312200000000, -0.0004172000000000, -0.0017986700000000 ] - [ 0.0016500700000000, -0.0010591600000000, 0.0024843400000000 ] - [ -0.0021027400000000, -0.0008673300000000, -0.0019935400000000 ] - [ -0.0034725300000000, 0.0002302900000000, 0.0008876300000000 ] - [ -0.0017984100000000, -0.0002567200000000, 0.0019618600000000 ] - [ -0.0019255500000000, 0.0003495500000000, 0.0020263200000000 ] - [ -0.0018189500000000, -0.0003424900000000, 0.0019363200000000 ] - [ -0.0014571600000000, -0.0125156900000000, 0.0048607200000000 ] - [ -0.0002400000000000, -0.0123868500000000, 0.0072199200000000 ] - [ -0.0019696900000000, -0.0121971700000000, 0.0056733600000000 ] - [ 0.0009117400000000, -0.0127526800000000, 0.0048905100000000 ] - [ -0.0014068300000000, 0.0105499200000000, 0.0053390200000000 ] - [ -0.0004094400000000, 0.0142185700000000, 0.0062406700000000 ] - [ -0.0013695800000000, 0.0104806700000000, 0.0054990700000000 ] - [ 0.0012434900000000, 0.0178897300000000, 0.0048015400000000 ] - [ 0.0053268400000000, -0.0004396400000000, 0.0016418700000000 ] - [ 0.0044024000000000, 0.0004700300000000, 0.0028585700000000 ] - [ 0.0053088200000000, -0.0008092200000000, 0.0018982000000000 ] - [ 0.0018071000000000, -0.0001486500000000, -0.0035659100000000 ] - [ -0.0088480800000000, 0.0000966600000000, -0.0068373400000000 ] - [ -0.0053886800000000, -0.0008086100000000, -0.0015090000000000 ] - [ -0.0062968100000000, 0.0004714400000000, -0.0005454000000000 ] - [ -0.0053700200000000, -0.0004395100000000, -0.0017644400000000 ] - [ 0.0033278200000000, 0.0104768100000000, -0.0056846300000000 ] - [ 0.0004430400000000, 0.0110246400000000, -0.0048972700000000 ] - [ 0.0021697400000000, 0.0108306900000000, -0.0033464900000000 ] - [ 0.0009500800000000, 0.0107062900000000, -0.0057098000000000 ] - [ 0.0036578700000000, -0.0053029200000000, -0.0057696900000000 ] - [ 0.0010393200000000, -0.0127396600000000, -0.0050685900000000 ] - [ 0.0020000800000000, -0.0089998900000000, -0.0043229400000000 ] - [ 0.0010029200000000, -0.0126688500000000, -0.0052289400000000 ] - [ 0.0020155900000000, -0.0003420400000000, -0.0019095600000000 ] - [ 0.0019104000000000, 0.0003482600000000, -0.0018165000000000 ] - [ 0.0020358600000000, -0.0002566600000000, -0.0018841600000000 ] - [ 0.0003670500000000, 0.0002296300000000, -0.0029567800000000 ] - [ 0.0017316000000000, -0.0008672700000000, 0.0018513300000000 ] - [ 0.0055000900000000, -0.0011710300000000, 0.0063813700000000 ] - [ 0.0018038100000000, -0.0004176300000000, 0.0020467200000000 ] - [ 0.0034805600000000, 0.0003597200000000, -0.0003733500000000 ] - [ 0.0010479100000000, -0.0096174500000000, 0.0059406500000000 ] - [ 0.0011787200000000, -0.0126521500000000, 0.0050579800000000 ] - [ 0.0012072500000000, -0.0100929900000000, 0.0054804400000000 ] - [ 0.0012962500000000, -0.0125128800000000, 0.0049537900000000 ] - [ 0.0009533300000000, 0.0114521800000000, 0.0054666600000000 ] - [ 0.0013980000000000, 0.0106406600000000, 0.0055143300000000 ] - [ 0.0012874200000000, 0.0115930400000000, 0.0051723900000000 ] - [ 0.0012246900000000, 0.0111443200000000, 0.0052923300000000 ] - [ -0.0039609400000000, 0.0002437600000000, 0.0009686200000000 ] - [ -0.0053614700000000, -0.0003021400000000, 0.0017941100000000 ] - [ -0.0049383800000000, 0.0003042200000000, 0.0011651600000000 ] - [ -0.0053608700000000, -0.0002930800000000, 0.0017106800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0130956000000000, -0.0156493400000000, -0.0285262300000000 ] - [ -0.0000513300000000, 0.0000056300000000, -0.0002449300000000 ] - [ -0.0000522700000000, 0.0000855900000000, 0.0012443100000000 ] - [ 0.0000083400000000, 0.0000433800000000, 0.0001648000000000 ] - [ -0.0005288100000000, 0.0000786500000000, -0.0017558300000000 ] - [ -0.0005292400000000, 0.0000839200000000, -0.0017564200000000 ] - [ -0.0000009100000000, -0.0000598400000000, 0.0006386300000000 ] - [ -0.0000004600000000, -0.0000609000000000, 0.0006392700000000 ] - [ 0.0000884300000000, 0.0000683200000000, 0.0000240400000000 ] - [ -0.0001038400000000, -0.0000419100000000, -0.0000402500000000 ] - [ -0.0001037500000000, -0.0000418000000000, -0.0000402900000000 ] - [ 0.0000886100000000, 0.0000685000000000, 0.0000240700000000 ] - [ -0.0000472600000000, -0.0000641600000000, 0.0000291000000000 ] - [ -0.0000090400000000, 0.0000249700000000, -0.0000043700000000 ] - [ -0.0000473000000000, -0.0000647100000000, 0.0000293200000000 ] - [ -0.0000091000000000, 0.0000250800000000, -0.0000044600000000 ] - [ -0.0023278600000000, -0.0000314800000000, 0.0019001300000000 ] - [ -0.0029065000000000, 0.0000588800000000, 0.0029059200000000 ] - [ -0.0022639600000000, 0.0000926400000000, 0.0015363300000000 ] - [ -0.0015193700000000, -0.0000158100000000, 0.0006522200000000 ] - [ -0.0023203200000000, 0.0006312000000000, -0.0014849200000000 ] - [ -0.0012300500000000, -0.0018817500000000, 0.0053046400000000 ] - [ -0.0024321600000000, -0.0004818000000000, -0.0015431200000000 ] - [ -0.0095525200000000, 0.0123665500000000, 0.0073522500000000 ] - [ -0.0050874100000000, 0.0125176000000000, 0.0107993000000000 ] - [ 0.0021189600000000, -0.0004826700000000, 0.0018562800000000 ] - [ 0.0033041700000000, -0.0018431700000000, 0.0086768000000000 ] - [ 0.0022312800000000, 0.0006328200000000, 0.0019152700000000 ] - [ 0.0030311000000000, -0.0000177900000000, -0.0027463200000000 ] - [ 0.0022884800000000, 0.0000917100000000, -0.0018635900000000 ] - [ 0.0016445800000000, 0.0000587500000000, -0.0004939500000000 ] - [ 0.0022237000000000, -0.0000322000000000, -0.0014991300000000 ] - [ 0.0064018500000000, 0.0000239200000000, 0.0130078800000000 ] - [ 0.0066137300000000, -0.0000094900000000, 0.0113140700000000 ] - [ 0.0082574200000000, 0.0011703600000000, 0.0041921400000000 ] - [ 0.0063105200000000, 0.0003128000000000, 0.0098536800000000 ] - [ 0.0115027100000000, 0.0012512700000000, -0.0072068000000000 ] - [ 0.0069346400000000, -0.0006089300000000, -0.0106877500000000 ] - [ 0.0018801300000000, -0.0043043700000000, -0.0086643700000000 ] - [ 0.0058794700000000, 0.0007427200000000, -0.0103164100000000 ] - [ -0.0068170600000000, 0.0007412800000000, 0.0109448000000000 ] - [ -0.0108379600000000, -0.0043091900000000, 0.0125909700000000 ] - [ -0.0057627000000000, -0.0006085900000000, 0.0105744200000000 ] - [ -0.0012022900000000, 0.0012354200000000, 0.0140529000000000 ] - [ -0.0063883300000000, 0.0003119100000000, -0.0114085900000000 ] - [ -0.0044633600000000, 0.0011854000000000, -0.0170807900000000 ] - [ -0.0060845300000000, -0.0000086200000000, -0.0099489800000000 ] - [ -0.0062931100000000, 0.0000204400000000, -0.0082495100000000 ] - [ 0.0053976700000000, -0.0000351300000000, -0.0018397900000000 ] - [ 0.0056939500000000, 0.0000493300000000, -0.0022752000000000 ] - [ 0.0053033300000000, 0.0000057400000000, -0.0015515800000000 ] - [ 0.0045928800000000, -0.0001599800000000, -0.0005446100000000 ] - [ -0.0010393600000000, 0.0114550500000000, -0.0055264600000000 ] - [ -0.0007321500000000, 0.0114984000000000, -0.0061514700000000 ] - [ -0.0013492000000000, 0.0115518000000000, -0.0051328900000000 ] - [ -0.0019041400000000, 0.0118277200000000, -0.0046776100000000 ] - [ -0.0012156400000000, -0.0114690400000000, -0.0054952300000000 ] - [ -0.0004079600000000, -0.0111604500000000, -0.0063308100000000 ] - [ -0.0011651600000000, -0.0121846400000000, -0.0050465200000000 ] - [ -0.0018658000000000, -0.0119121600000000, -0.0047556800000000 ] - [ -0.0008688300000000, -0.0007303000000000, -0.0045893800000000 ] - [ -0.0017928700000000, 0.0001390700000000, -0.0021149200000000 ] - [ -0.0057293400000000, 0.0052337600000000, -0.0022378100000000 ] - [ -0.0020608700000000, -0.0004990100000000, -0.0017863300000000 ] - [ -0.0031034900000000, -0.0000469700000000, 0.0009228200000000 ] - [ -0.0019954900000000, 0.0000269100000000, 0.0017798900000000 ] - [ -0.0012914100000000, 0.0001034700000000, 0.0027432300000000 ] - [ -0.0018325600000000, -0.0000609400000000, 0.0020622400000000 ] - [ -0.0012792800000000, -0.0123565700000000, 0.0046825500000000 ] - [ -0.0022119200000000, -0.0106863800000000, 0.0032838700000000 ] - [ -0.0011021400000000, -0.0108589300000000, 0.0059925900000000 ] - [ 0.0003433000000000, -0.0138578300000000, 0.0064408800000000 ] - [ -0.0013249900000000, 0.0114741000000000, 0.0050452100000000 ] - [ -0.0021674800000000, 0.0118008300000000, 0.0032103700000000 ] - [ -0.0010957000000000, 0.0116141100000000, 0.0055285600000000 ] - [ 0.0029047600000000, 0.0115178200000000, 0.0096055700000000 ] - [ 0.0054345400000000, -0.0001338700000000, 0.0015496900000000 ] - [ 0.0059550800000000, 0.0003724400000000, 0.0002483000000000 ] - [ 0.0053172100000000, 0.0003560900000000, 0.0017957800000000 ] - [ 0.0023989700000000, -0.0045820500000000, 0.0016669500000000 ] - [ -0.0082990800000000, -0.0045173000000000, -0.0016288600000000 ] - [ -0.0053903400000000, 0.0003564500000000, -0.0016121800000000 ] - [ -0.0047568700000000, 0.0003663300000000, -0.0031581600000000 ] - [ -0.0052738600000000, -0.0001336400000000, -0.0018579000000000 ] - [ 0.0027542000000000, 0.0093644100000000, -0.0041281000000000 ] - [ 0.0013053700000000, 0.0123657300000000, -0.0045774500000000 ] - [ 0.0001961200000000, 0.0125357800000000, -0.0072896500000000 ] - [ 0.0011303900000000, 0.0108625200000000, -0.0058862300000000 ] - [ 0.0051835400000000, -0.0116482800000000, -0.0008084900000000 ] - [ 0.0013137600000000, -0.0116078000000000, -0.0050399900000000 ] - [ 0.0002494700000000, -0.0114221500000000, -0.0073516000000000 ] - [ 0.0010824400000000, -0.0117487200000000, -0.0055242000000000 ] - [ 0.0020040600000000, -0.0000611200000000, -0.0017787600000000 ] - [ 0.0025463300000000, 0.0001030100000000, -0.0010968600000000 ] - [ 0.0018412600000000, 0.0000266500000000, -0.0020615100000000 ] - [ 0.0007308300000000, -0.0000475700000000, -0.0029205200000000 ] - [ 0.0017765100000000, -0.0004986500000000, 0.0020538400000000 ] - [ -0.0018840800000000, 0.0052096100000000, 0.0016965800000000 ] - [ 0.0020435300000000, 0.0001385900000000, 0.0017249000000000 ] - [ 0.0029648300000000, -0.0007257100000000, -0.0007557200000000 ] - [ 0.0005061800000000, -0.0113963100000000, 0.0058926800000000 ] - [ 0.0010606600000000, -0.0116672700000000, 0.0054349000000000 ] - [ 0.0016793500000000, -0.0117202400000000, 0.0044142700000000 ] - [ 0.0013714000000000, -0.0117637300000000, 0.0050396100000000 ] - [ 0.0005401400000000, 0.0113134400000000, 0.0058154200000000 ] - [ 0.0012422500000000, 0.0110407500000000, 0.0055223900000000 ] - [ 0.0020050200000000, 0.0120552600000000, 0.0042346400000000 ] - [ 0.0011927500000000, 0.0117553500000000, 0.0050734000000000 ] - [ -0.0061168200000000, -0.0001593400000000, 0.0028610100000000 ] - [ -0.0054082400000000, 0.0000060900000000, 0.0018547100000000 ] - [ -0.0050163700000000, 0.0000492200000000, 0.0011318300000000 ] - [ -0.0053115600000000, -0.0000349300000000, 0.0015672500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005592100000000, -0.0000216400000000, -0.0000525200000000 ] - [ 0.0012298600000000, -0.0004860500000000, -0.0006298500000000 ] - [ 0.0008555000000000, -0.0001270200000000, 0.0000119600000000 ] - [ 0.0026789500000000, -0.0005272600000000, 0.0007556600000000 ] - [ 0.0012298600000000, 0.0004860500000000, -0.0006298500000000 ] - [ 0.0005592100000000, 0.0000216400000000, -0.0000525200000000 ] - [ 0.0026789500000000, 0.0005272600000000, 0.0007556600000000 ] - [ 0.0008555000000000, 0.0001270200000000, 0.0000119600000000 ] - [ -0.0090205400000000, 0.0091240500000000, 0.0073103900000000 ] - [ -0.0009423800000000, -0.0003308000000000, 0.0001561500000000 ] - [ -0.0013093200000000, 0.0001953900000000, -0.0010402400000000 ] - [ -0.0006248900000000, -0.0001561400000000, 0.0000431900000000 ] - [ -0.0009423800000000, 0.0003308000000000, 0.0001561500000000 ] - [ -0.0090205400000000, -0.0091240500000000, 0.0073103900000000 ] - [ -0.0006248900000000, 0.0001561400000000, 0.0000431900000000 ] - [ -0.0013093200000000, -0.0001953900000000, -0.0010402400000000 ] - [ -0.4150073900000000, 0.0000000000000000, 0.0146596500000000 ] - [ -0.0049551900000000, 0.0000000000000000, 0.0028312900000000 ] - [ -0.0039605800000000, 0.0000000000000000, -0.0001569700000000 ] - [ -0.0035443800000000, 0.0000000000000000, 0.0016617700000000 ] - [ 0.0085221700000000, 0.0000000000000000, -0.0001601000000000 ] - [ -0.0005061000000000, 0.0000000000000000, -0.0013856400000000 ] - [ -0.0012998700000000, 0.0000000000000000, -0.0081863400000000 ] - [ -0.0004545900000000, 0.0000000000000000, -0.0011127600000000 ] - [ 0.0058104300000000, -0.0019206600000000, 0.0012463300000000 ] - [ 0.0058104300000000, 0.0019206600000000, 0.0012463300000000 ] - [ 0.0058108600000000, 0.0005711600000000, 0.0024582000000000 ] - [ 0.0058108600000000, -0.0005711600000000, 0.0024582000000000 ] - [ -0.0011170100000000, 0.0016845400000000, -0.0014773500000000 ] - [ -0.0011170100000000, -0.0016845400000000, -0.0014773500000000 ] - [ -0.0023433400000000, 0.0058972500000000, -0.0034363700000000 ] - [ -0.0023433400000000, -0.0058972500000000, -0.0034363700000000 ] - [ 0.0098045300000000, -0.0163490900000000, 0.0178978400000000 ] - [ 0.0098045300000000, 0.0163490900000000, 0.0178978400000000 ] - [ 0.0047032400000000, -0.0009308300000000, 0.0089409500000000 ] - [ 0.0047032400000000, 0.0009308300000000, 0.0089409500000000 ] - [ 0.0094846400000000, 0.0049369800000000, -0.0088827500000000 ] - [ 0.0094846400000000, -0.0049369800000000, -0.0088827500000000 ] - [ 0.0087492600000000, 0.0038060000000000, -0.0122109200000000 ] - [ 0.0087492600000000, -0.0038060000000000, -0.0122109200000000 ] - [ 0.0202758600000000, 0.0000000000000000, -0.0245871200000000 ] - [ -0.0054570800000000, 0.0000000000000000, 0.0098790500000000 ] - [ -0.0029135000000000, 0.0000000000000000, 0.0210153800000000 ] - [ -0.0068215100000000, 0.0000000000000000, 0.0116590700000000 ] - [ -0.0054055700000000, 0.0000000000000000, -0.0070432000000000 ] - [ -0.0065904400000000, 0.0000000000000000, -0.0106678700000000 ] - [ 0.0421386200000000, 0.0000000000000000, -0.0343760300000000 ] - [ -0.0063032700000000, 0.0000000000000000, -0.0102984900000000 ] - [ 0.1818089800000000, 0.0000000000000000, 0.0784667000000000 ] - [ 0.0070000000000000, 0.0000000000000000, -0.0017407100000000 ] - [ 0.0082082400000000, 0.0000000000000000, -0.0013046400000000 ] - [ 0.0062604200000000, 0.0000000000000000, -0.0015833500000000 ] - [ 0.0691828300000000, 0.0709517100000000, -0.0369079900000000 ] - [ 0.0004280900000000, 0.0135948100000000, -0.0042932200000000 ] - [ 0.0000971800000000, 0.0121769500000000, -0.0049976900000000 ] - [ -0.0005417600000000, 0.0118444900000000, -0.0055158800000000 ] - [ 0.0691828300000000, -0.0709517100000000, -0.0369079900000000 ] - [ 0.0004280900000000, -0.0135948100000000, -0.0042932200000000 ] - [ 0.0000971800000000, -0.0121769500000000, -0.0049976900000000 ] - [ -0.0005417600000000, -0.0118444900000000, -0.0055158800000000 ] - [ -0.0042156800000000, 0.0002261500000000, -0.0011825300000000 ] - [ -0.0042156800000000, -0.0002261500000000, -0.0011825300000000 ] - [ -0.0030944400000000, -0.0001640400000000, -0.0023822400000000 ] - [ -0.0030944400000000, 0.0001640400000000, -0.0023822400000000 ] - [ 0.0000605600000000, -0.0036003300000000, 0.0016800100000000 ] - [ 0.0000605600000000, 0.0036003300000000, 0.0016800100000000 ] - [ -0.0006697000000000, -0.0005397900000000, 0.0021255300000000 ] - [ -0.0006697000000000, 0.0005397900000000, 0.0021255300000000 ] - [ -0.0073612900000000, -0.0132148500000000, 0.0022716400000000 ] - [ -0.0021477700000000, -0.0108676000000000, 0.0053100500000000 ] - [ -0.0018002000000000, -0.0125733000000000, 0.0060377600000000 ] - [ -0.0019951800000000, -0.0105753900000000, 0.0054085200000000 ] - [ -0.0073612900000000, 0.0132148500000000, 0.0022716400000000 ] - [ -0.0021477700000000, 0.0108676000000000, 0.0053100500000000 ] - [ -0.0018002000000000, 0.0125733000000000, 0.0060377600000000 ] - [ -0.0019951800000000, 0.0105753900000000, 0.0054085200000000 ] - [ -0.0031104700000000, 0.0000000000000000, 0.0024298900000000 ] - [ 0.0041316600000000, 0.0000000000000000, 0.0018470700000000 ] - [ 0.0040020400000000, 0.0000000000000000, 0.0058130700000000 ] - [ 0.0041664600000000, 0.0000000000000000, 0.0015630300000000 ] - [ -0.0080784500000000, 0.0000481300000000, -0.0017335800000000 ] - [ -0.0080784500000000, -0.0000481300000000, -0.0017335800000000 ] - [ -0.0078743500000000, -0.0006254700000000, -0.0016649700000000 ] - [ -0.0078743500000000, 0.0006254700000000, -0.0016649700000000 ] - [ -0.0009051800000000, 0.0162677100000000, -0.0032954100000000 ] - [ 0.0008073100000000, 0.0106850900000000, -0.0049208600000000 ] - [ -0.0014766400000000, 0.0112078500000000, -0.0080060300000000 ] - [ -0.0018956500000000, 0.0101130200000000, -0.0086141400000000 ] - [ 0.0008073100000000, -0.0106850900000000, -0.0049208600000000 ] - [ -0.0009051800000000, -0.0162677100000000, -0.0032954100000000 ] - [ -0.0018956500000000, -0.0101130200000000, -0.0086141400000000 ] - [ -0.0014766400000000, -0.0112078500000000, -0.0080060300000000 ] - [ 0.0081955800000000, 0.0000000000000000, -0.0006129000000000 ] - [ 0.0026303600000000, 0.0000000000000000, -0.0016248500000000 ] - [ 0.0421206400000000, 0.0000000000000000, -0.0101586900000000 ] - [ 0.0028249600000000, 0.0000000000000000, -0.0021794900000000 ] - [ -0.0015257000000000, 0.0000000000000000, 0.0018061300000000 ] - [ 0.0011992100000000, 0.0000000000000000, 0.0019823700000000 ] - [ -0.0095317100000000, 0.0000000000000000, 0.0074363600000000 ] - [ 0.0010776800000000, 0.0000000000000000, 0.0018984800000000 ] - [ 0.0020810400000000, -0.0125857400000000, 0.0047306100000000 ] - [ 0.0014315200000000, -0.0090749700000000, 0.0032882100000000 ] - [ 0.0017495600000000, -0.0135091600000000, 0.0054533200000000 ] - [ 0.0018090000000000, -0.0054730400000000, 0.0084637000000000 ] - [ 0.0014315200000000, 0.0090749700000000, 0.0032882100000000 ] - [ 0.0020810400000000, 0.0125857400000000, 0.0047306100000000 ] - [ 0.0018090000000000, 0.0054730400000000, 0.0084637000000000 ] - [ 0.0017495600000000, 0.0135091600000000, 0.0054533200000000 ] - [ -0.0028139600000000, 0.0003292500000000, 0.0026796300000000 ] - [ -0.0028139600000000, -0.0003292500000000, 0.0026796300000000 ] - [ -0.0006936000000000, -0.0006339600000000, 0.0010898200000000 ] - [ -0.0006936000000000, 0.0006339600000000, 0.0010898200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005599300000000, 0.0000211400000000, 0.0000524000000000 ] - [ -0.0012309700000000, 0.0004898500000000, 0.0006322700000000 ] - [ -0.0008587800000000, 0.0001269300000000, -0.0000112100000000 ] - [ -0.0026740700000000, 0.0005377100000000, -0.0007551200000000 ] - [ -0.0012309700000000, -0.0004898500000000, 0.0006322700000000 ] - [ -0.0005599300000000, -0.0000211400000000, 0.0000524000000000 ] - [ -0.0026740700000000, -0.0005377100000000, -0.0007551200000000 ] - [ -0.0008587800000000, -0.0001269300000000, -0.0000112100000000 ] - [ 0.0090674400000000, -0.0091364700000000, -0.0073293900000000 ] - [ 0.0009456300000000, 0.0003321600000000, -0.0001572200000000 ] - [ 0.0013195400000000, -0.0002013800000000, 0.0010339400000000 ] - [ 0.0006276500000000, 0.0001551800000000, -0.0000444400000000 ] - [ 0.0009456300000000, -0.0003321600000000, -0.0001572200000000 ] - [ 0.0090674400000000, 0.0091364700000000, -0.0073293900000000 ] - [ 0.0006276500000000, -0.0001551800000000, -0.0000444400000000 ] - [ 0.0013195400000000, 0.0002013800000000, 0.0010339400000000 ] - [ 0.4206428000000000, 0.0000000000000000, -0.0005601100000000 ] - [ 0.0004136200000000, 0.0000000000000000, 0.0005673300000000 ] - [ -0.0005879600000000, 0.0000000000000000, 0.0035452600000000 ] - [ -0.0010022400000000, 0.0000000000000000, 0.0017360900000000 ] - [ -0.0130298200000000, 0.0000000000000000, -0.0032501000000000 ] - [ -0.0040445300000000, 0.0000000000000000, -0.0020125200000000 ] - [ -0.0032205500000000, 0.0000000000000000, 0.0048136700000000 ] - [ -0.0040984800000000, 0.0000000000000000, -0.0022880600000000 ] - [ -0.0012664200000000, 0.0019203600000000, 0.0021553500000000 ] - [ -0.0012664200000000, -0.0019203600000000, 0.0021553500000000 ] - [ -0.0012659700000000, -0.0005914800000000, 0.0009380700000000 ] - [ -0.0012659700000000, 0.0005914800000000, 0.0009380700000000 ] - [ 0.0056691100000000, -0.0016870600000000, -0.0019213200000000 ] - [ 0.0056691100000000, 0.0016870600000000, -0.0019213200000000 ] - [ 0.0069255300000000, -0.0059072500000000, 0.0000517100000000 ] - [ 0.0069255300000000, 0.0059072500000000, 0.0000517100000000 ] - [ 0.0028494600000000, 0.0163452800000000, 0.0033328600000000 ] - [ 0.0028494600000000, -0.0163452800000000, 0.0033328600000000 ] - [ 0.0079916400000000, 0.0009258900000000, 0.0123263100000000 ] - [ 0.0079916400000000, -0.0009258900000000, 0.0123263100000000 ] - [ 0.0032069200000000, -0.0049396300000000, -0.0123855700000000 ] - [ 0.0032069200000000, 0.0049396300000000, -0.0123855700000000 ] - [ 0.0039426200000000, -0.0038171400000000, -0.0090463600000000 ] - [ 0.0039426200000000, 0.0038171400000000, -0.0090463600000000 ] - [ -0.0328667300000000, 0.0000000000000000, 0.0454630600000000 ] - [ -0.0072446900000000, 0.0000000000000000, 0.0113878300000000 ] - [ -0.0097728400000000, 0.0000000000000000, 0.0003462200000000 ] - [ -0.0058727800000000, 0.0000000000000000, 0.0095987800000000 ] - [ -0.0072777900000000, 0.0000000000000000, -0.0141916800000000 ] - [ -0.0061037900000000, 0.0000000000000000, -0.0105950400000000 ] - [ -0.0552770900000000, 0.0000000000000000, 0.0132317400000000 ] - [ -0.0063938700000000, 0.0000000000000000, -0.0109642500000000 ] - [ -0.1826220100000000, 0.0000000000000000, -0.0881277400000000 ] - [ 0.0036966400000000, 0.0000000000000000, -0.0016691600000000 ] - [ 0.0024953300000000, 0.0000000000000000, -0.0021087700000000 ] - [ 0.0044391600000000, 0.0000000000000000, -0.0018287300000000 ] - [ -0.0708348500000000, -0.0453417300000000, 0.0250485600000000 ] - [ -0.0028394900000000, 0.0096223000000000, -0.0062845900000000 ] - [ -0.0024926600000000, 0.0110436400000000, -0.0055734700000000 ] - [ -0.0018672700000000, 0.0113799000000000, -0.0050529700000000 ] - [ -0.0708348500000000, 0.0453417300000000, 0.0250485600000000 ] - [ -0.0028394900000000, -0.0096223000000000, -0.0062845900000000 ] - [ -0.0024926600000000, -0.0110436400000000, -0.0055734700000000 ] - [ -0.0018672700000000, -0.0113799000000000, -0.0050529700000000 ] - [ 0.0003887100000000, -0.0002219500000000, -0.0026557200000000 ] - [ 0.0003887100000000, 0.0002219500000000, -0.0026557200000000 ] - [ -0.0007368900000000, 0.0001690200000000, -0.0014526600000000 ] - [ -0.0007368900000000, -0.0001690200000000, -0.0014526600000000 ] - [ -0.0038967400000000, 0.0036172100000000, 0.0021496200000000 ] - [ -0.0038967400000000, -0.0036172100000000, 0.0021496200000000 ] - [ -0.0031648200000000, 0.0005414100000000, 0.0017086500000000 ] - [ -0.0031648200000000, -0.0005414100000000, 0.0017086500000000 ] - [ 0.0049283600000000, -0.0100129500000000, 0.0083061500000000 ] - [ -0.0002598900000000, -0.0123550100000000, 0.0052602100000000 ] - [ -0.0006195000000000, -0.0106479400000000, 0.0045264300000000 ] - [ -0.0004106700000000, -0.0126510100000000, 0.0051619600000000 ] - [ 0.0049283600000000, 0.0100129500000000, 0.0083061500000000 ] - [ -0.0002598900000000, 0.0123550100000000, 0.0052602100000000 ] - [ -0.0006195000000000, 0.0106479400000000, 0.0045264300000000 ] - [ -0.0004106700000000, 0.0126510100000000, 0.0051619600000000 ] - [ 0.0137852100000000, 0.0000000000000000, 0.0010189500000000 ] - [ 0.0065741200000000, 0.0000000000000000, 0.0015608100000000 ] - [ 0.0066875200000000, 0.0000000000000000, -0.0024052500000000 ] - [ 0.0065393200000000, 0.0000000000000000, 0.0018465100000000 ] - [ -0.0026199900000000, -0.0000469700000000, -0.0016758900000000 ] - [ -0.0026199900000000, 0.0000469700000000, -0.0016758900000000 ] - [ -0.0028236100000000, 0.0006299700000000, -0.0017462600000000 ] - [ -0.0028236100000000, -0.0006299700000000, -0.0017462600000000 ] - [ 0.0033201500000000, 0.0069589900000000, -0.0072839200000000 ] - [ 0.0016019200000000, 0.0125344800000000, -0.0056498000000000 ] - [ 0.0038954100000000, 0.0120373200000000, -0.0025588700000000 ] - [ 0.0043250000000000, 0.0131155900000000, -0.0019347900000000 ] - [ 0.0016019200000000, -0.0125344800000000, -0.0056498000000000 ] - [ 0.0033201500000000, -0.0069589900000000, -0.0072839200000000 ] - [ 0.0043250000000000, -0.0131155900000000, -0.0019347900000000 ] - [ 0.0038954100000000, -0.0120373200000000, -0.0025588700000000 ] - [ -0.0043701400000000, 0.0000000000000000, -0.0031995000000000 ] - [ 0.0012017400000000, 0.0000000000000000, -0.0022103400000000 ] - [ -0.0382426700000000, 0.0000000000000000, 0.0046548100000000 ] - [ 0.0010051100000000, 0.0000000000000000, -0.0016586200000000 ] - [ 0.0053490800000000, 0.0000000000000000, 0.0020366900000000 ] - [ 0.0026343900000000, 0.0000000000000000, 0.0018557500000000 ] - [ 0.0133767500000000, 0.0000000000000000, -0.0036338800000000 ] - [ 0.0027574400000000, 0.0000000000000000, 0.0019369100000000 ] - [ 0.0003258100000000, -0.0106364200000000, 0.0058424200000000 ] - [ 0.0009779800000000, -0.0141463000000000, 0.0072825100000000 ] - [ 0.0006543800000000, -0.0097082400000000, 0.0051151400000000 ] - [ 0.0005945400000000, -0.0177613300000000, 0.0021010000000000 ] - [ 0.0009779800000000, 0.0141463000000000, 0.0072825100000000 ] - [ 0.0003258100000000, 0.0106364200000000, 0.0058424200000000 ] - [ 0.0005945400000000, 0.0177613300000000, 0.0021010000000000 ] - [ 0.0006543800000000, 0.0097082400000000, 0.0051151400000000 ] - [ -0.0078916300000000, -0.0003302100000000, 0.0007219900000000 ] - [ -0.0078916300000000, 0.0003302100000000, 0.0007219900000000 ] - [ -0.0100287800000000, 0.0006232800000000, 0.0023236900000000 ] - [ -0.0100287800000000, -0.0006232800000000, 0.0023236900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000409300000000, 0.0005662100000000, -0.0000318900000000 ] - [ 0.0000047000000000, -0.0005987600000000, 0.0000590000000000 ] - [ -0.0005095600000000, 0.0008466500000000, 0.0000912400000000 ] - [ 0.0012271600000000, -0.0007818900000000, -0.0000175100000000 ] - [ -0.0000090900000000, -0.0005895100000000, -0.0000594700000000 ] - [ 0.0000394300000000, 0.0005650400000000, 0.0000318400000000 ] - [ -0.0012277000000000, -0.0007727800000000, 0.0000162700000000 ] - [ 0.0005085600000000, 0.0008455200000000, -0.0000915700000000 ] - [ 0.0087329400000000, 0.0044762000000000, 0.0123596200000000 ] - [ -0.0001425200000000, 0.0011672400000000, -0.0004855600000000 ] - [ -0.0000143300000000, -0.0013310400000000, -0.0018522700000000 ] - [ -0.0001818200000000, 0.0011980200000000, 0.0006358300000000 ] - [ 0.0001458300000000, 0.0011630000000000, 0.0004782700000000 ] - [ -0.0087915000000000, 0.0044941600000000, -0.0125249200000000 ] - [ 0.0001798100000000, 0.0011930200000000, -0.0006287600000000 ] - [ 0.0000077500000000, -0.0013399700000000, 0.0018727300000000 ] - [ -0.0074659100000000, -0.3370790400000000, 0.0060614300000000 ] - [ -0.0022724600000000, 0.0046423400000000, 0.0017021500000000 ] - [ -0.0022694400000000, 0.0000094300000000, 0.0017007700000000 ] - [ -0.0022728800000000, 0.0012021300000000, 0.0017002600000000 ] - [ -0.0022795900000000, -0.0004569500000000, -0.0017000900000000 ] - [ -0.0022761500000000, 0.0014300800000000, -0.0017021500000000 ] - [ -0.0022883000000000, -0.0014544900000000, -0.0017088900000000 ] - [ -0.0022755500000000, 0.0014407600000000, -0.0017007600000000 ] - [ 0.0028475900000000, 0.0004377800000000, 0.0055251200000000 ] - [ 0.0016848600000000, 0.0004202300000000, -0.0021228900000000 ] - [ 0.0003546000000000, 0.0004335200000000, 0.0005358600000000 ] - [ 0.0041957700000000, 0.0004244400000000, 0.0028706000000000 ] - [ 0.0039601700000000, 0.0001468200000000, -0.0012949900000000 ] - [ 0.0005885300000000, 0.0001403800000000, -0.0021114800000000 ] - [ 0.0081502500000000, 0.0037781100000000, -0.0048594900000000 ] - [ -0.0036540700000000, 0.0037984700000000, 0.0015094500000000 ] - [ -0.0037662200000000, 0.0257518400000000, 0.0038050400000000 ] - [ 0.0166042000000000, 0.0258612400000000, 0.0174181200000000 ] - [ 0.0053003300000000, -0.0001189100000000, 0.0110509700000000 ] - [ 0.0074026900000000, -0.0001445500000000, 0.0102169500000000 ] - [ 0.0083951600000000, -0.0001894300000000, -0.0091310000000000 ] - [ 0.0042643100000000, -0.0002100100000000, -0.0121511300000000 ] - [ 0.0070369300000000, 0.0005309800000000, -0.0119460900000000 ] - [ 0.0056441300000000, 0.0005166800000000, -0.0093096100000000 ] - [ -0.0063538100000000, -0.0478853600000000, 0.0106438300000000 ] - [ -0.0063433200000000, 0.0040367100000000, 0.0106280000000000 ] - [ -0.0063770400000000, -0.0081968200000000, 0.0105940500000000 ] - [ -0.0063442200000000, 0.0053166600000000, 0.0106341800000000 ] - [ -0.0063463900000000, -0.0026294200000000, -0.0106282400000000 ] - [ -0.0063478700000000, 0.0024819400000000, -0.0106323300000000 ] - [ -0.0062923200000000, -0.0059116900000000, -0.0106436200000000 ] - [ -0.0063522800000000, 0.0035838800000000, -0.0106312700000000 ] - [ 0.0059827000000000, 0.0352378000000000, -0.0014621300000000 ] - [ 0.0053475800000000, -0.0015747100000000, -0.0017044200000000 ] - [ 0.0053439700000000, 0.0003165700000000, -0.0017034100000000 ] - [ 0.0053470300000000, -0.0006426600000000, -0.0017039100000000 ] - [ 0.0522514000000000, 0.1430667600000000, -0.0500033100000000 ] - [ -0.0023901400000000, 0.0053795200000000, -0.0071736500000000 ] - [ -0.0011257900000000, 0.0132490300000000, -0.0044975400000000 ] - [ -0.0009408400000000, 0.0103335800000000, -0.0054356700000000 ] - [ -0.0502572700000000, 0.1144295800000000, 0.0358294800000000 ] - [ -0.0000233300000000, -0.0178437300000000, -0.0033950100000000 ] - [ -0.0012869900000000, -0.0099905100000000, -0.0060629700000000 ] - [ -0.0014717700000000, -0.0128824900000000, -0.0051357800000000 ] - [ 0.0004863100000000, -0.0004941900000000, -0.0040001100000000 ] - [ -0.0043297200000000, -0.0004814900000000, 0.0001666700000000 ] - [ -0.0015218800000000, -0.0001060900000000, -0.0007627600000000 ] - [ -0.0023124400000000, -0.0001008500000000, -0.0030867700000000 ] - [ -0.0061830800000000, -0.0030747200000000, 0.0013865800000000 ] - [ 0.0023946700000000, -0.0031133400000000, 0.0024622500000000 ] - [ -0.0022551000000000, 0.0000352100000000, 0.0019964100000000 ] - [ -0.0015789100000000, 0.0000390100000000, 0.0018457000000000 ] - [ -0.0006854200000000, -0.0099329200000000, 0.0055774800000000 ] - [ -0.0013530200000000, -0.0130776900000000, 0.0050200300000000 ] - [ -0.0012339800000000, -0.0102816000000000, 0.0055656400000000 ] - [ -0.0011537800000000, -0.0131170600000000, 0.0049857000000000 ] - [ -0.0017264900000000, 0.0133075000000000, 0.0049829000000000 ] - [ -0.0010540100000000, 0.0101414500000000, 0.0055505900000000 ] - [ -0.0011663300000000, 0.0129526200000000, 0.0050041600000000 ] - [ -0.0012539200000000, 0.0101033700000000, 0.0055827800000000 ] - [ 0.0053615400000000, 0.0026393700000000, 0.0017034400000000 ] - [ 0.0053478500000000, -0.0009873400000000, 0.0017038600000000 ] - [ 0.0053652200000000, 0.0007284700000000, 0.0017166200000000 ] - [ 0.0053472800000000, -0.0007473500000000, 0.0017029500000000 ] - [ -0.0060470400000000, -0.0000026600000000, -0.0029047600000000 ] - [ -0.0046325900000000, 0.0000016400000000, -0.0004928500000000 ] - [ -0.0043221600000000, -0.0001269300000000, -0.0015929100000000 ] - [ -0.0063701900000000, -0.0001224400000000, -0.0018132800000000 ] - [ 0.0007817800000000, 0.0178812700000000, -0.0058233600000000 ] - [ 0.0014314700000000, 0.0112558700000000, -0.0047125600000000 ] - [ 0.0033440300000000, 0.0117826800000000, -0.0020793200000000 ] - [ -0.0016026900000000, 0.0083387600000000, -0.0092225600000000 ] - [ 0.0009792900000000, -0.0119723900000000, -0.0058529600000000 ] - [ 0.0016403800000000, -0.0053226000000000, -0.0047647900000000 ] - [ 0.0040098400000000, -0.0148905600000000, -0.0013482100000000 ] - [ -0.0009401700000000, -0.0114243100000000, -0.0084957700000000 ] - [ 0.0019133200000000, 0.0040952800000000, -0.0019197500000000 ] - [ 0.0019167300000000, -0.0008839000000000, -0.0019214100000000 ] - [ 0.0019999200000000, 0.0354357400000000, -0.0027326300000000 ] - [ 0.0019151600000000, -0.0015749300000000, -0.0019243900000000 ] - [ 0.0019218700000000, 0.0003766400000000, 0.0019200500000000 ] - [ 0.0019179100000000, -0.0005460500000000, 0.0019233600000000 ] - [ 0.0019045800000000, 0.0010107100000000, 0.0019304100000000 ] - [ 0.0019188900000000, -0.0008751300000000, 0.0019223700000000 ] - [ 0.0005499300000000, -0.0127171800000000, 0.0049056600000000 ] - [ 0.0022109500000000, -0.0105563300000000, 0.0058626100000000 ] - [ -0.0004568200000000, -0.0136418600000000, 0.0060658000000000 ] - [ 0.0036837300000000, -0.0105980000000000, 0.0039938800000000 ] - [ 0.0002018000000000, 0.0126505100000000, 0.0047110100000000 ] - [ 0.0018621400000000, 0.0105051400000000, 0.0056652600000000 ] - [ -0.0012543300000000, 0.0125976800000000, 0.0065602100000000 ] - [ 0.0028803700000000, 0.0095775200000000, 0.0044878300000000 ] - [ -0.0058973700000000, -0.0012715000000000, -0.0005011600000000 ] - [ -0.0048018300000000, -0.0012704200000000, 0.0039190200000000 ] - [ -0.0075625500000000, -0.0022007500000000, 0.0036330800000000 ] - [ -0.0031481300000000, -0.0022314200000000, -0.0002292200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000650900000000, -0.0000520000000000, 0.0002007100000000 ] - [ 0.0000110300000000, 0.0011159300000000, 0.0012078900000000 ] - [ -0.0003106900000000, -0.0000195800000000, -0.0001627700000000 ] - [ 0.0002080500000000, -0.0003790000000000, -0.0010479000000000 ] - [ 0.0000110300000000, -0.0011159300000000, 0.0012078900000000 ] - [ -0.0000650900000000, 0.0000520000000000, 0.0002007100000000 ] - [ 0.0002080500000000, 0.0003790000000000, -0.0010479000000000 ] - [ -0.0003106900000000, 0.0000195800000000, -0.0001627700000000 ] - [ 0.0055104700000000, 0.0110033000000000, 0.0090472400000000 ] - [ 0.0002094700000000, -0.0000635700000000, 0.0001587300000000 ] - [ -0.0036689300000000, -0.0065690400000000, 0.0070146600000000 ] - [ -0.0000223000000000, 0.0004454800000000, 0.0002162500000000 ] - [ 0.0002094700000000, 0.0000635700000000, 0.0001587300000000 ] - [ 0.0055104700000000, -0.0110033000000000, 0.0090472400000000 ] - [ -0.0000223000000000, -0.0004454800000000, 0.0002162500000000 ] - [ -0.0036689300000000, 0.0065690400000000, 0.0070146600000000 ] - [ 0.0057861100000000, 0.0000000000000000, -0.5129302500000000 ] - [ -0.0011420400000000, 0.0000000000000000, 0.0002568200000000 ] - [ -0.0041229800000000, 0.0000000000000000, 0.0151505500000000 ] - [ -0.0023134600000000, 0.0000000000000000, 0.0023750000000000 ] - [ -0.0038149100000000, 0.0000000000000000, 0.0003941900000000 ] - [ -0.0025909100000000, 0.0000000000000000, -0.0014777400000000 ] - [ 0.0042334500000000, 0.0000000000000000, -0.0074238100000000 ] - [ -0.0028660500000000, 0.0000000000000000, -0.0020996500000000 ] - [ 0.0015177700000000, 0.0011655500000000, 0.0021353000000000 ] - [ 0.0015177700000000, -0.0011655500000000, 0.0021353000000000 ] - [ 0.0027281000000000, -0.0038290300000000, 0.0021268500000000 ] - [ 0.0027281000000000, 0.0038290300000000, 0.0021268500000000 ] - [ 0.0024959100000000, 0.0004020600000000, 0.0000916500000000 ] - [ 0.0024959100000000, -0.0004020600000000, 0.0000916500000000 ] - [ 0.0005332600000000, -0.0031818400000000, -0.0052548700000000 ] - [ 0.0005332600000000, 0.0031818400000000, -0.0052548700000000 ] - [ 0.0053417900000000, 0.0058300200000000, -0.0000114100000000 ] - [ 0.0053417900000000, -0.0058300200000000, -0.0000114100000000 ] - [ 0.0073283000000000, -0.0025680100000000, 0.0140646400000000 ] - [ 0.0073283000000000, 0.0025680100000000, 0.0140646400000000 ] - [ 0.0067799100000000, 0.0009379800000000, -0.0104142800000000 ] - [ 0.0067799100000000, -0.0009379800000000, -0.0104142800000000 ] - [ 0.0055420900000000, -0.0015906400000000, -0.0099537400000000 ] - [ 0.0055420900000000, 0.0015906400000000, -0.0099537400000000 ] - [ -0.0347335000000000, 0.0000000000000000, 0.0350917600000000 ] - [ -0.0070943700000000, 0.0000000000000000, 0.0115660600000000 ] - [ 0.0324392400000000, 0.0000000000000000, 0.0375744600000000 ] - [ -0.0057106000000000, 0.0000000000000000, 0.0098860400000000 ] - [ -0.0066567800000000, 0.0000000000000000, -0.0063974600000000 ] - [ -0.0061327700000000, 0.0000000000000000, -0.0099754500000000 ] - [ -0.0106001400000000, 0.0000000000000000, -0.0260324100000000 ] - [ -0.0064494400000000, 0.0000000000000000, -0.0115118600000000 ] - [ 0.0733993200000000, 0.0000000000000000, 0.0739580300000000 ] - [ 0.0045770200000000, 0.0000000000000000, -0.0014244700000000 ] - [ 0.0083082900000000, 0.0000000000000000, -0.0086204100000000 ] - [ 0.0053609800000000, 0.0000000000000000, -0.0019655100000000 ] - [ -0.0304089800000000, -0.0346029300000000, 0.0558057900000000 ] - [ -0.0020971300000000, 0.0101116400000000, -0.0062452600000000 ] - [ -0.0008354100000000, 0.0093759900000000, -0.0131834000000000 ] - [ -0.0012272300000000, 0.0120045500000000, -0.0051645700000000 ] - [ -0.0304089800000000, 0.0346029300000000, 0.0558057900000000 ] - [ -0.0020971300000000, -0.0101116400000000, -0.0062452600000000 ] - [ -0.0008354100000000, -0.0093759900000000, -0.0131834000000000 ] - [ -0.0012272300000000, -0.0120045500000000, -0.0051645700000000 ] - [ -0.0014235600000000, -0.0001916500000000, -0.0020988000000000 ] - [ -0.0014235600000000, 0.0001916500000000, -0.0020988000000000 ] - [ -0.0017897400000000, 0.0009110400000000, -0.0020535900000000 ] - [ -0.0017897400000000, -0.0009110400000000, -0.0020535900000000 ] - [ -0.0027266700000000, -0.0014510400000000, 0.0038917000000000 ] - [ -0.0027266700000000, 0.0014510400000000, 0.0038917000000000 ] - [ -0.0017212900000000, 0.0006519700000000, 0.0007328000000000 ] - [ -0.0017212900000000, -0.0006519700000000, 0.0007328000000000 ] - [ -0.0008773100000000, -0.0116198900000000, 0.0061276900000000 ] - [ -0.0010183700000000, -0.0114517700000000, 0.0055344900000000 ] - [ -0.0029874300000000, -0.0107759700000000, 0.0052806500000000 ] - [ -0.0010191100000000, -0.0121931100000000, 0.0050562100000000 ] - [ -0.0008773100000000, 0.0116198900000000, 0.0061276900000000 ] - [ -0.0010183700000000, 0.0114517700000000, 0.0055344900000000 ] - [ -0.0029874300000000, 0.0107759700000000, 0.0052806500000000 ] - [ -0.0010191100000000, 0.0121931100000000, 0.0050562100000000 ] - [ 0.0083475900000000, 0.0000000000000000, 0.0019402700000000 ] - [ 0.0056311500000000, 0.0000000000000000, 0.0016011400000000 ] - [ -0.0074825000000000, 0.0000000000000000, -0.0060365700000000 ] - [ 0.0056714100000000, 0.0000000000000000, 0.0018215000000000 ] - [ -0.0050865400000000, -0.0000978400000000, -0.0021159400000000 ] - [ -0.0050865400000000, 0.0000978400000000, -0.0021159400000000 ] - [ -0.0053601700000000, 0.0006286700000000, -0.0015298900000000 ] - [ -0.0053601700000000, -0.0006286700000000, -0.0015298900000000 ] - [ 0.0017733100000000, 0.0090959100000000, -0.0069504300000000 ] - [ 0.0006949900000000, 0.0117703300000000, -0.0062750800000000 ] - [ 0.0004922700000000, 0.0166195900000000, -0.0020627700000000 ] - [ 0.0038394600000000, 0.0114679900000000, -0.0020012400000000 ] - [ 0.0006949900000000, -0.0117703300000000, -0.0062750800000000 ] - [ 0.0017733100000000, -0.0090959100000000, -0.0069504300000000 ] - [ 0.0038394600000000, -0.0114679900000000, -0.0020012400000000 ] - [ 0.0004922700000000, -0.0166195900000000, -0.0020627700000000 ] - [ 0.0021753900000000, 0.0000000000000000, -0.0117228200000000 ] - [ 0.0017622300000000, 0.0000000000000000, -0.0024255300000000 ] - [ -0.0180491100000000, 0.0000000000000000, 0.2764539800000000 ] - [ 0.0015642100000000, 0.0000000000000000, -0.0013822100000000 ] - [ 0.0032696600000000, 0.0000000000000000, -0.0000977800000000 ] - [ 0.0021207400000000, 0.0000000000000000, 0.0017378500000000 ] - [ -0.0051229100000000, 0.0000000000000000, 0.0055932500000000 ] - [ 0.0021193000000000, 0.0000000000000000, 0.0020873000000000 ] - [ 0.0012311000000000, -0.0118169700000000, 0.0048491600000000 ] - [ 0.0003881200000000, -0.0113350300000000, 0.0040444700000000 ] - [ 0.0013392900000000, -0.0106827100000000, 0.0058166200000000 ] - [ 0.0055812000000000, -0.0129576800000000, 0.0058908300000000 ] - [ 0.0003881200000000, 0.0113350300000000, 0.0040444700000000 ] - [ 0.0012311000000000, 0.0118169700000000, 0.0048491600000000 ] - [ 0.0055812000000000, 0.0129576800000000, 0.0058908300000000 ] - [ 0.0013392900000000, 0.0106827100000000, 0.0058166200000000 ] - [ -0.0051121500000000, -0.0008207400000000, 0.0001474200000000 ] - [ -0.0051121500000000, 0.0008207400000000, 0.0001474200000000 ] - [ -0.0067295900000000, 0.0047685900000000, 0.0041021000000000 ] - [ -0.0067295900000000, -0.0047685900000000, 0.0041021000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000645500000000, 0.0000515000000000, -0.0002011100000000 ] - [ -0.0000106400000000, -0.0011124900000000, -0.0012055200000000 ] - [ 0.0003082300000000, 0.0000199700000000, 0.0001627800000000 ] - [ -0.0002102300000000, 0.0003795300000000, 0.0010457800000000 ] - [ -0.0000106400000000, 0.0011124900000000, -0.0012055200000000 ] - [ 0.0000645500000000, -0.0000515000000000, -0.0002011100000000 ] - [ -0.0002102300000000, -0.0003795300000000, 0.0010457800000000 ] - [ 0.0003082300000000, -0.0000199700000000, 0.0001627800000000 ] - [ -0.0056072300000000, -0.0112005300000000, -0.0091056000000000 ] - [ -0.0002093600000000, 0.0000649900000000, -0.0001555700000000 ] - [ 0.0036592400000000, 0.0065467600000000, -0.0069671300000000 ] - [ 0.0000225500000000, -0.0004440800000000, -0.0002165300000000 ] - [ -0.0002093600000000, -0.0000649900000000, -0.0001555700000000 ] - [ -0.0056072300000000, 0.0112005300000000, -0.0091056000000000 ] - [ 0.0000225500000000, 0.0004440800000000, -0.0002165300000000 ] - [ 0.0036592400000000, -0.0065467600000000, -0.0069671300000000 ] - [ -0.0095553900000000, 0.0000000000000000, 0.4975316600000000 ] - [ -0.0034025200000000, 0.0000000000000000, 0.0031426700000000 ] - [ -0.0004167900000000, 0.0000000000000000, -0.0118843600000000 ] - [ -0.0022342500000000, 0.0000000000000000, 0.0010280000000000 ] - [ -0.0007209900000000, 0.0000000000000000, -0.0037891200000000 ] - [ -0.0019602200000000, 0.0000000000000000, -0.0019236000000000 ] - [ -0.0087622600000000, 0.0000000000000000, 0.0040055200000000 ] - [ -0.0016867300000000, 0.0000000000000000, -0.0013055000000000 ] - [ 0.0030339900000000, -0.0011691700000000, 0.0012798000000000 ] - [ 0.0030339900000000, 0.0011691700000000, 0.0012798000000000 ] - [ 0.0018147600000000, 0.0038191100000000, 0.0012710000000000 ] - [ 0.0018147600000000, -0.0038191100000000, 0.0012710000000000 ] - [ 0.0020480000000000, -0.0004145600000000, -0.0034977200000000 ] - [ 0.0020480000000000, 0.0004145600000000, -0.0034977200000000 ] - [ 0.0040177700000000, 0.0031873200000000, 0.0018335500000000 ] - [ 0.0040177700000000, -0.0031873200000000, 0.0018335500000000 ] - [ 0.0073522800000000, -0.0058036300000000, 0.0212422500000000 ] - [ 0.0073522800000000, 0.0058036300000000, 0.0212422500000000 ] - [ 0.0053765700000000, 0.0025559100000000, 0.0071926000000000 ] - [ 0.0053765700000000, -0.0025559100000000, 0.0071926000000000 ] - [ 0.0059109200000000, -0.0009367700000000, -0.0108367700000000 ] - [ 0.0059109200000000, 0.0009367700000000, -0.0108367700000000 ] - [ 0.0071471800000000, 0.0015845600000000, -0.0113130900000000 ] - [ 0.0071471800000000, -0.0015845600000000, -0.0113130900000000 ] - [ 0.0224981900000000, 0.0000000000000000, -0.0139408900000000 ] - [ -0.0056043300000000, 0.0000000000000000, 0.0097041000000000 ] - [ -0.0450234600000000, 0.0000000000000000, -0.0162505500000000 ] - [ -0.0069786200000000, 0.0000000000000000, 0.0113709300000000 ] - [ -0.0060735200000000, 0.0000000000000000, -0.0148678200000000 ] - [ -0.0065636800000000, 0.0000000000000000, -0.0112893400000000 ] - [ -0.0020634600000000, 0.0000000000000000, 0.0047047600000000 ] - [ -0.0062455500000000, 0.0000000000000000, -0.0097531700000000 ] - [ -0.0644956400000000, 0.0000000000000000, -0.0772930900000000 ] - [ 0.0061159600000000, 0.0000000000000000, -0.0019828200000000 ] - [ 0.0023896400000000, 0.0000000000000000, 0.0052433100000000 ] - [ 0.0053337400000000, 0.0000000000000000, -0.0014400500000000 ] - [ 0.0287936900000000, 0.0590906200000000, -0.0663223100000000 ] - [ -0.0003126500000000, 0.0131044500000000, -0.0043318300000000 ] - [ -0.0015769200000000, 0.0138513300000000, 0.0026682900000000 ] - [ -0.0011820800000000, 0.0112193700000000, -0.0054011800000000 ] - [ 0.0287936900000000, -0.0590906200000000, -0.0663223100000000 ] - [ -0.0003126500000000, -0.0131044500000000, -0.0043318300000000 ] - [ -0.0015769200000000, -0.0138513300000000, 0.0026682900000000 ] - [ -0.0011820800000000, -0.0112193700000000, -0.0054011800000000 ] - [ -0.0024103000000000, 0.0001883900000000, -0.0017500800000000 ] - [ -0.0024103000000000, -0.0001883900000000, -0.0017500800000000 ] - [ -0.0020462700000000, -0.0009083300000000, -0.0017880100000000 ] - [ -0.0020462700000000, 0.0009083300000000, -0.0017880100000000 ] - [ -0.0011133700000000, 0.0014435900000000, -0.0000503900000000 ] - [ -0.0011133700000000, -0.0014435900000000, -0.0000503900000000 ] - [ -0.0021103900000000, -0.0006476600000000, 0.0031142900000000 ] - [ -0.0021103900000000, 0.0006476600000000, 0.0031142900000000 ] - [ -0.0015482900000000, -0.0116110100000000, 0.0044359400000000 ] - [ -0.0013886400000000, -0.0117706600000000, 0.0050335800000000 ] - [ 0.0005783200000000, -0.0124416000000000, 0.0052922100000000 ] - [ -0.0013861700000000, -0.0110301400000000, 0.0055128300000000 ] - [ -0.0015482900000000, 0.0116110100000000, 0.0044359400000000 ] - [ -0.0013886400000000, 0.0117706600000000, 0.0050335800000000 ] - [ 0.0005783200000000, 0.0124416000000000, 0.0052922100000000 ] - [ -0.0013861700000000, 0.0110301400000000, 0.0055128300000000 ] - [ 0.0023323000000000, 0.0000000000000000, 0.0014381400000000 ] - [ 0.0050656800000000, 0.0000000000000000, 0.0018040800000000 ] - [ 0.0181509400000000, 0.0000000000000000, 0.0094502900000000 ] - [ 0.0050260200000000, 0.0000000000000000, 0.0015865400000000 ] - [ -0.0056095400000000, 0.0000995900000000, -0.0012931300000000 ] - [ -0.0056095400000000, -0.0000995900000000, -0.0012931300000000 ] - [ -0.0053299600000000, -0.0006274000000000, -0.0018742900000000 ] - [ -0.0053299600000000, 0.0006274000000000, -0.0018742900000000 ] - [ 0.0006303600000000, 0.0141323800000000, -0.0036210200000000 ] - [ 0.0017109000000000, 0.0114471500000000, -0.0042950500000000 ] - [ 0.0019234200000000, 0.0066057800000000, -0.0084933100000000 ] - [ -0.0014151800000000, 0.0117632400000000, -0.0085494800000000 ] - [ 0.0017109000000000, -0.0114471500000000, -0.0042950500000000 ] - [ 0.0006303600000000, -0.0141323800000000, -0.0036210200000000 ] - [ -0.0014151800000000, -0.0117632400000000, -0.0085494800000000 ] - [ 0.0019234200000000, -0.0066057800000000, -0.0084933100000000 ] - [ 0.0016157900000000, 0.0000000000000000, 0.0080166100000000 ] - [ 0.0020718400000000, 0.0000000000000000, -0.0014206200000000 ] - [ 0.0209884000000000, 0.0000000000000000, -0.2616312800000000 ] - [ 0.0022681300000000, 0.0000000000000000, -0.0024637500000000 ] - [ 0.0005672500000000, 0.0000000000000000, 0.0039311700000000 ] - [ 0.0017151300000000, 0.0000000000000000, 0.0021069800000000 ] - [ 0.0089520500000000, 0.0000000000000000, -0.0017491500000000 ] - [ 0.0017178300000000, 0.0000000000000000, 0.0017596600000000 ] - [ 0.0011803800000000, -0.0113987600000000, 0.0057153200000000 ] - [ 0.0020325100000000, -0.0118965400000000, 0.0065233900000000 ] - [ 0.0010685000000000, -0.0125381500000000, 0.0047529900000000 ] - [ -0.0031585700000000, -0.0102673100000000, 0.0046873000000000 ] - [ 0.0020325100000000, 0.0118965400000000, 0.0065233900000000 ] - [ 0.0011803800000000, 0.0113987600000000, 0.0057153200000000 ] - [ -0.0031585700000000, 0.0102673100000000, 0.0046873000000000 ] - [ 0.0010685000000000, 0.0125381500000000, 0.0047529900000000 ] - [ -0.0055825200000000, 0.0008339100000000, 0.0032653800000000 ] - [ -0.0055825200000000, -0.0008339100000000, 0.0032653800000000 ] - [ -0.0039765400000000, -0.0047482100000000, -0.0006798100000000 ] - [ -0.0039765400000000, 0.0047482100000000, -0.0006798100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009619300000000, -0.0011456300000000, 0.0000514000000000 ] - [ 0.0000464300000000, 0.0003104300000000, 0.0002643700000000 ] - [ 0.0087955000000000, -0.0070785800000000, 0.0019152700000000 ] - [ 0.0003336700000000, 0.0004454000000000, -0.0000379100000000 ] - [ 0.0009619300000000, 0.0011456300000000, 0.0000514000000000 ] - [ 0.0000464300000000, -0.0003104300000000, 0.0002643700000000 ] - [ 0.0087955000000000, 0.0070785800000000, 0.0019152700000000 ] - [ 0.0003336700000000, -0.0004454000000000, -0.0000379100000000 ] - [ 0.0018842100000000, -0.0033289200000000, 0.0044670400000000 ] - [ 0.0000663500000000, 0.0004098200000000, 0.0004693600000000 ] - [ 0.0015133100000000, -0.0055375500000000, -0.0051462900000000 ] - [ -0.0001564200000000, 0.0003456300000000, -0.0005863200000000 ] - [ 0.0018842100000000, 0.0033289200000000, 0.0044670400000000 ] - [ 0.0000663500000000, -0.0004098200000000, 0.0004693600000000 ] - [ 0.0015133100000000, 0.0055375500000000, -0.0051462900000000 ] - [ -0.0001564200000000, -0.0003456300000000, -0.0005863200000000 ] - [ 0.0012522700000000, -0.0102136600000000, 0.0006618000000000 ] - [ 0.0012522700000000, 0.0102136600000000, 0.0006618000000000 ] - [ -0.0039145500000000, -0.0010470000000000, 0.0026821400000000 ] - [ -0.0039145500000000, 0.0010470000000000, 0.0026821400000000 ] - [ 0.0008638800000000, 0.0020780100000000, -0.0021403200000000 ] - [ 0.0008638800000000, -0.0020780100000000, -0.0021403200000000 ] - [ 0.0001214300000000, 0.0007000800000000, -0.0008986400000000 ] - [ 0.0001214300000000, -0.0007000800000000, -0.0008986400000000 ] - [ 0.0056958200000000, 0.0000000000000000, -0.0371696600000000 ] - [ 0.0017938100000000, 0.0000000000000000, 0.0010663400000000 ] - [ 0.0288993100000000, 0.0000000000000000, 0.0305108200000000 ] - [ 0.0031644800000000, 0.0000000000000000, 0.0024453900000000 ] - [ 0.0032194500000000, 0.0000000000000000, -0.0020005800000000 ] - [ 0.0020365600000000, 0.0000000000000000, -0.0014857100000000 ] - [ 0.0508158400000000, 0.0000000000000000, -0.0057534300000000 ] - [ 0.0023243500000000, 0.0000000000000000, -0.0018048300000000 ] - [ -0.1277677300000000, 0.0000000000000000, 0.0117645900000000 ] - [ 0.0036117500000000, 0.0000000000000000, 0.0086690700000000 ] - [ -0.0054442200000000, 0.0000000000000000, 0.0106302500000000 ] - [ 0.0066624400000000, 0.0000000000000000, 0.0120426500000000 ] - [ 0.0280395300000000, 0.0000000000000000, -0.0042384900000000 ] - [ 0.0070485500000000, 0.0000000000000000, -0.0104344600000000 ] - [ 0.0201580100000000, 0.0000000000000000, -0.0121169700000000 ] - [ 0.0075058100000000, 0.0000000000000000, -0.0109927900000000 ] - [ -0.0151925300000000, 0.0010072800000000, 0.0135382300000000 ] - [ -0.0151925300000000, -0.0010072800000000, 0.0135382300000000 ] - [ -0.0151557100000000, 0.0111227400000000, 0.0137702500000000 ] - [ -0.0151557100000000, -0.0111227400000000, 0.0137702500000000 ] - [ -0.0044561000000000, -0.0007773700000000, -0.0105017900000000 ] - [ -0.0044561000000000, 0.0007773700000000, -0.0105017900000000 ] - [ -0.0008667100000000, -0.0036200000000000, -0.0100410600000000 ] - [ -0.0008667100000000, 0.0036200000000000, -0.0100410600000000 ] - [ 0.0034089000000000, 0.0019429100000000, -0.0012616000000000 ] - [ 0.0034089000000000, -0.0019429100000000, -0.0012616000000000 ] - [ 0.0056008900000000, 0.0007238000000000, -0.0008194100000000 ] - [ 0.0056008900000000, -0.0007238000000000, -0.0008194100000000 ] - [ 0.0002181100000000, 0.0157240100000000, -0.0062956000000000 ] - [ 0.0077877300000000, 0.0108408300000000, -0.0066240000000000 ] - [ 0.0014015500000000, 0.0106295600000000, -0.0079680400000000 ] - [ 0.0015746100000000, 0.0117104600000000, -0.0047666600000000 ] - [ 0.0077877300000000, -0.0108408300000000, -0.0066240000000000 ] - [ 0.0002181100000000, -0.0157240100000000, -0.0062956000000000 ] - [ 0.0015746100000000, -0.0117104600000000, -0.0047666600000000 ] - [ 0.0014015500000000, -0.0106295600000000, -0.0079680400000000 ] - [ 0.0161070100000000, 0.0000000000000000, 0.0045944000000000 ] - [ -0.0015983600000000, 0.0000000000000000, -0.0017280300000000 ] - [ -0.0033579300000000, 0.0000000000000000, -0.0098095900000000 ] - [ -0.0020347000000000, 0.0000000000000000, -0.0022351500000000 ] - [ -0.0230658700000000, 0.0000000000000000, -0.0077287800000000 ] - [ -0.0021893100000000, 0.0000000000000000, 0.0018332100000000 ] - [ -0.0056674900000000, 0.0000000000000000, 0.0041222300000000 ] - [ -0.0018539500000000, 0.0000000000000000, 0.0019116000000000 ] - [ -0.0047722800000000, -0.0121820700000000, 0.0052162900000000 ] - [ -0.0028859100000000, -0.0113504200000000, 0.0042749800000000 ] - [ -0.0029355900000000, -0.0108751700000000, 0.0054059400000000 ] - [ -0.0020937300000000, -0.0113593900000000, 0.0047689100000000 ] - [ -0.0028859100000000, 0.0113504200000000, 0.0042749800000000 ] - [ -0.0047722800000000, 0.0121820700000000, 0.0052162900000000 ] - [ -0.0020937300000000, 0.0113593900000000, 0.0047689100000000 ] - [ -0.0029355900000000, 0.0108751700000000, 0.0054059400000000 ] - [ 0.0052196500000000, -0.0034180800000000, 0.0038624200000000 ] - [ 0.0052196500000000, 0.0034180800000000, 0.0038624200000000 ] - [ 0.0044814300000000, -0.0009436200000000, 0.0017357100000000 ] - [ 0.0044814300000000, 0.0009436200000000, 0.0017357100000000 ] - [ -0.0163855100000000, 0.0000000000000000, 0.0021750100000000 ] - [ -0.0054108200000000, 0.0000000000000000, -0.0018591500000000 ] - [ -0.0174824100000000, 0.0000000000000000, -0.0067453800000000 ] - [ -0.0061398400000000, 0.0000000000000000, -0.0018559100000000 ] - [ 0.0053001800000000, 0.0072852900000000, 0.0019770300000000 ] - [ 0.0014607300000000, 0.0105784600000000, -0.0056884100000000 ] - [ 0.0175636900000000, 0.0102870400000000, -0.0026724000000000 ] - [ 0.0009139800000000, 0.0136211700000000, -0.0038680200000000 ] - [ 0.0053001800000000, -0.0072852900000000, 0.0019770300000000 ] - [ 0.0014607300000000, -0.0105784600000000, -0.0056884100000000 ] - [ 0.0175636900000000, -0.0102870400000000, -0.0026724000000000 ] - [ 0.0009139800000000, -0.0136211700000000, -0.0038680200000000 ] - [ 0.0026886600000000, 0.0006995000000000, -0.0030383100000000 ] - [ 0.0026886600000000, -0.0006995000000000, -0.0030383100000000 ] - [ 0.0040413300000000, 0.0042685200000000, 0.0009344600000000 ] - [ 0.0040413300000000, -0.0042685200000000, 0.0009344600000000 ] - [ 0.0009305500000000, -0.0006874300000000, 0.0024943300000000 ] - [ 0.0009305500000000, 0.0006874300000000, 0.0024943300000000 ] - [ -0.0008221500000000, -0.0012822900000000, 0.0021060200000000 ] - [ -0.0008221500000000, 0.0012822900000000, 0.0021060200000000 ] - [ -0.0006105500000000, -0.0124124200000000, 0.0050582300000000 ] - [ 0.0011188200000000, -0.0115140400000000, 0.0051756400000000 ] - [ -0.0102635600000000, -0.0175607100000000, 0.0090030900000000 ] - [ 0.0009743600000000, -0.0111101500000000, 0.0058064300000000 ] - [ -0.0006105500000000, 0.0124124200000000, 0.0050582300000000 ] - [ 0.0011188200000000, 0.0115140400000000, 0.0051756400000000 ] - [ -0.0102635600000000, 0.0175607100000000, 0.0090030900000000 ] - [ 0.0009743600000000, 0.0111101500000000, 0.0058064300000000 ] - [ -0.0029996900000000, 0.0000000000000000, -0.0033550300000000 ] - [ -0.0050252600000000, 0.0000000000000000, 0.0012173200000000 ] - [ 0.0115932200000000, 0.0000000000000000, -0.0200799900000000 ] - [ -0.0050495800000000, 0.0000000000000000, 0.0018419900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009663300000000, 0.0011348900000000, -0.0000577700000000 ] - [ -0.0000505300000000, -0.0003091300000000, -0.0002642500000000 ] - [ -0.0087130100000000, 0.0069864000000000, -0.0018789500000000 ] - [ -0.0003367100000000, -0.0004419100000000, 0.0000397100000000 ] - [ -0.0009663300000000, -0.0011348900000000, -0.0000577700000000 ] - [ -0.0000505300000000, 0.0003091300000000, -0.0002642500000000 ] - [ -0.0087130100000000, -0.0069864000000000, -0.0018789500000000 ] - [ -0.0003367100000000, 0.0004419100000000, 0.0000397100000000 ] - [ -0.0018533900000000, 0.0033717800000000, -0.0044923700000000 ] - [ -0.0000597900000000, -0.0004081900000000, -0.0004670500000000 ] - [ -0.0015120800000000, 0.0055407000000000, 0.0051538500000000 ] - [ 0.0001593600000000, -0.0003455100000000, 0.0005843200000000 ] - [ -0.0018533900000000, -0.0033717800000000, -0.0044923700000000 ] - [ -0.0000597900000000, 0.0004081900000000, -0.0004670500000000 ] - [ -0.0015120800000000, -0.0055407000000000, 0.0051538500000000 ] - [ 0.0001593600000000, 0.0003455100000000, 0.0005843200000000 ] - [ -0.0057012700000000, 0.0101563900000000, 0.0026723100000000 ] - [ -0.0057012700000000, -0.0101563900000000, 0.0026723100000000 ] - [ -0.0006271700000000, 0.0010522600000000, 0.0007302600000000 ] - [ -0.0006271700000000, -0.0010522600000000, 0.0007302600000000 ] - [ -0.0054169700000000, -0.0020523300000000, -0.0012717800000000 ] - [ -0.0054169700000000, 0.0020523300000000, -0.0012717800000000 ] - [ -0.0046861200000000, -0.0006925200000000, -0.0025029400000000 ] - [ -0.0046861200000000, 0.0006925200000000, -0.0025029400000000 ] - [ -0.0011632900000000, 0.0000000000000000, 0.0402968400000000 ] - [ 0.0027435200000000, 0.0000000000000000, 0.0023329100000000 ] - [ -0.0242415500000000, 0.0000000000000000, -0.0267218200000000 ] - [ 0.0013766000000000, 0.0000000000000000, 0.0009567400000000 ] - [ 0.0013486700000000, 0.0000000000000000, -0.0014162900000000 ] - [ 0.0025217700000000, 0.0000000000000000, -0.0019176000000000 ] - [ -0.0465998100000000, 0.0000000000000000, 0.0027845500000000 ] - [ 0.0022366500000000, 0.0000000000000000, -0.0016013300000000 ] - [ 0.1398524600000000, 0.0000000000000000, 0.0073744900000000 ] - [ 0.0090703400000000, 0.0000000000000000, 0.0125796600000000 ] - [ 0.0181174100000000, 0.0000000000000000, 0.0106232800000000 ] - [ 0.0060361100000000, 0.0000000000000000, 0.0092269400000000 ] - [ -0.0154185100000000, 0.0000000000000000, -0.0170800700000000 ] - [ 0.0056480600000000, 0.0000000000000000, -0.0108307700000000 ] - [ -0.0074419900000000, 0.0000000000000000, -0.0091196100000000 ] - [ 0.0051890800000000, 0.0000000000000000, -0.0102724300000000 ] - [ 0.0024107700000000, -0.0010455300000000, 0.0077797700000000 ] - [ 0.0024107700000000, 0.0010455300000000, 0.0077797700000000 ] - [ 0.0024476900000000, -0.0111317600000000, 0.0074722200000000 ] - [ 0.0024476900000000, 0.0111317600000000, 0.0074722200000000 ] - [ -0.0082305700000000, 0.0007989100000000, -0.0107665500000000 ] - [ -0.0082305700000000, -0.0007989100000000, -0.0107665500000000 ] - [ -0.0118118200000000, 0.0036549100000000, -0.0112179800000000 ] - [ -0.0118118200000000, -0.0036549100000000, -0.0112179800000000 ] - [ 0.0072360800000000, -0.0019449000000000, -0.0021394300000000 ] - [ 0.0072360800000000, 0.0019449000000000, -0.0021394300000000 ] - [ 0.0050851600000000, -0.0007273800000000, -0.0025883000000000 ] - [ 0.0050851600000000, 0.0007273800000000, -0.0025883000000000 ] - [ -0.0026244700000000, 0.0075557000000000, -0.0042712400000000 ] - [ -0.0102506600000000, 0.0121841800000000, -0.0039992800000000 ] - [ -0.0038110000000000, 0.0125894900000000, -0.0026004800000000 ] - [ -0.0039849900000000, 0.0115202600000000, -0.0057968900000000 ] - [ -0.0102506600000000, -0.0121841800000000, -0.0039992800000000 ] - [ -0.0026244700000000, -0.0075557000000000, -0.0042712400000000 ] - [ -0.0039849900000000, -0.0115202600000000, -0.0057968900000000 ] - [ -0.0038110000000000, -0.0125894900000000, -0.0026004800000000 ] - [ -0.0186038500000000, 0.0000000000000000, -0.0089589400000000 ] - [ -0.0022292700000000, 0.0000000000000000, -0.0021171000000000 ] - [ -0.0004672500000000, 0.0000000000000000, 0.0059633800000000 ] - [ -0.0017966300000000, 0.0000000000000000, -0.0016135000000000 ] - [ 0.0193918700000000, 0.0000000000000000, 0.0115957800000000 ] - [ -0.0016514900000000, 0.0000000000000000, 0.0020119100000000 ] - [ 0.0018101100000000, 0.0000000000000000, -0.0002727800000000 ] - [ -0.0019841100000000, 0.0000000000000000, 0.0019340800000000 ] - [ 0.0023552900000000, -0.0110712400000000, 0.0053480500000000 ] - [ 0.0004741800000000, -0.0118563700000000, 0.0062920000000000 ] - [ 0.0005306200000000, -0.0123588300000000, 0.0051620200000000 ] - [ -0.0003107700000000, -0.0118560000000000, 0.0058018100000000 ] - [ 0.0004741800000000, 0.0118563700000000, 0.0062920000000000 ] - [ 0.0023552900000000, 0.0110712400000000, 0.0053480500000000 ] - [ -0.0003107700000000, 0.0118560000000000, 0.0058018100000000 ] - [ 0.0005306200000000, 0.0123588300000000, 0.0051620200000000 ] - [ 0.0054940600000000, 0.0033894100000000, -0.0004435500000000 ] - [ 0.0054940600000000, -0.0033894100000000, -0.0004435500000000 ] - [ 0.0062254900000000, 0.0009453800000000, 0.0016764200000000 ] - [ 0.0062254900000000, -0.0009453800000000, 0.0016764200000000 ] - [ 0.0057186300000000, 0.0000000000000000, -0.0055527400000000 ] - [ -0.0052776800000000, 0.0000000000000000, -0.0015471700000000 ] - [ 0.0067550600000000, 0.0000000000000000, 0.0032725500000000 ] - [ -0.0045516000000000, 0.0000000000000000, -0.0015513000000000 ] - [ -0.0028391800000000, 0.0159016100000000, -0.0124976200000000 ] - [ 0.0009517800000000, 0.0126312200000000, -0.0048822500000000 ] - [ -0.0147489900000000, 0.0132548300000000, -0.0074580900000000 ] - [ 0.0015022400000000, 0.0096057200000000, -0.0066944600000000 ] - [ -0.0028391800000000, -0.0159016100000000, -0.0124976200000000 ] - [ 0.0009517800000000, -0.0126312200000000, -0.0048822500000000 ] - [ -0.0147489900000000, -0.0132548300000000, -0.0074580900000000 ] - [ 0.0015022400000000, -0.0096057200000000, -0.0066944600000000 ] - [ 0.0011398400000000, -0.0006970400000000, -0.0008223400000000 ] - [ 0.0011398400000000, 0.0006970400000000, -0.0008223400000000 ] - [ -0.0002280700000000, -0.0042658700000000, -0.0047561600000000 ] - [ -0.0002280700000000, 0.0042658700000000, -0.0047561600000000 ] - [ 0.0029083500000000, 0.0006788900000000, 0.0013555400000000 ] - [ 0.0029083500000000, -0.0006788900000000, 0.0013555400000000 ] - [ 0.0046592900000000, 0.0012768600000000, 0.0017354900000000 ] - [ 0.0046592900000000, -0.0012768600000000, 0.0017354900000000 ] - [ 0.0030108800000000, -0.0107973900000000, 0.0055304000000000 ] - [ 0.0012845600000000, -0.0117102500000000, 0.0053917000000000 ] - [ 0.0126657500000000, -0.0056587000000000, 0.0015163800000000 ] - [ 0.0014285900000000, -0.0121156700000000, 0.0047622500000000 ] - [ 0.0030108800000000, 0.0107973900000000, 0.0055304000000000 ] - [ 0.0012845600000000, 0.0117102500000000, 0.0053917000000000 ] - [ 0.0126657500000000, 0.0056587000000000, 0.0015163800000000 ] - [ 0.0014285900000000, 0.0121156700000000, 0.0047622500000000 ] - [ -0.0077244200000000, 0.0000000000000000, 0.0067649700000000 ] - [ -0.0056746800000000, 0.0000000000000000, 0.0021879900000000 ] - [ -0.0237480900000000, 0.0000000000000000, 0.0248312900000000 ] - [ -0.0056543300000000, 0.0000000000000000, 0.0015665700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005797300000000, -0.0013019000000000, 0.0000202500000000 ] - [ 0.0004419900000000, 0.0012896700000000, -0.0000115900000000 ] - [ -0.0070504600000000, -0.0004281700000000, 0.0011860500000000 ] - [ 0.0003667300000000, 0.0016964400000000, 0.0003149500000000 ] - [ 0.0005792800000000, -0.0013136500000000, -0.0000243700000000 ] - [ -0.0004390400000000, 0.0012936800000000, 0.0000066800000000 ] - [ 0.0070634300000000, -0.0004621700000000, -0.0011697400000000 ] - [ -0.0003628700000000, 0.0016960100000000, -0.0003088100000000 ] - [ -0.0058425600000000, -0.0021922700000000, -0.0043210800000000 ] - [ 0.0008759800000000, 0.0020694900000000, 0.0007402400000000 ] - [ -0.0019234700000000, -0.0019382900000000, 0.0012416900000000 ] - [ 0.0007744600000000, 0.0019150700000000, -0.0006039200000000 ] - [ 0.0058000000000000, -0.0021620600000000, 0.0042923900000000 ] - [ -0.0008809500000000, 0.0020736500000000, -0.0007458600000000 ] - [ 0.0019219200000000, -0.0019026300000000, -0.0012456400000000 ] - [ -0.0007784500000000, 0.0019205400000000, 0.0006129000000000 ] - [ -0.0187063000000000, 0.0259412200000000, 0.0075209400000000 ] - [ 0.0139897700000000, 0.0256720900000000, -0.0041131300000000 ] - [ -0.0031988000000000, -0.0001376600000000, -0.0008714200000000 ] - [ -0.0013453000000000, -0.0001248400000000, 0.0042523900000000 ] - [ 0.0026807300000000, -0.0002103300000000, -0.0026425100000000 ] - [ -0.0071960400000000, -0.0001877600000000, -0.0007682900000000 ] - [ 0.0015361800000000, 0.0005126400000000, -0.0001187000000000 ] - [ -0.0060878300000000, 0.0005331100000000, -0.0032928400000000 ] - [ 0.0022732500000000, -0.0081970500000000, 0.0017731700000000 ] - [ 0.0022853300000000, 0.0053162000000000, 0.0017083000000000 ] - [ 0.0021833100000000, -0.0478867700000000, 0.0016214300000000 ] - [ 0.0022762300000000, 0.0040363300000000, 0.0017005100000000 ] - [ 0.0022765300000000, -0.0026288800000000, -0.0017093900000000 ] - [ 0.0022713400000000, 0.0024818700000000, -0.0017024900000000 ] - [ 0.0023663900000000, -0.0059108700000000, -0.0016903600000000 ] - [ 0.0022690200000000, 0.0035832900000000, -0.0016980400000000 ] - [ 0.0064085100000000, -0.1079868400000000, 0.0108331700000000 ] - [ 0.0063522100000000, 0.0126909400000000, 0.0106388200000000 ] - [ 0.0063535100000000, -0.0108134200000000, 0.0106113600000000 ] - [ 0.0063402300000000, 0.0086511800000000, 0.0106210000000000 ] - [ 0.0063392200000000, -0.0047657100000000, -0.0106207400000000 ] - [ 0.0063466100000000, 0.0048967100000000, -0.0106325300000000 ] - [ 0.0063417600000000, -0.0039857300000000, -0.0106417900000000 ] - [ 0.0063440100000000, 0.0044025100000000, -0.0106300200000000 ] - [ 0.0048187300000000, 0.0156194400000000, -0.0047997700000000 ] - [ -0.0174362700000000, 0.0155297800000000, 0.0259229300000000 ] - [ -0.0052735700000000, 0.0155472400000000, 0.0215641500000000 ] - [ -0.0073264600000000, 0.0156014100000000, -0.0002431100000000 ] - [ -0.0071399100000000, 0.0000876000000000, -0.0109174100000000 ] - [ -0.0055637500000000, 0.0001100000000000, -0.0103555200000000 ] - [ -0.0100028800000000, -0.0003410000000000, -0.0087816600000000 ] - [ -0.0027285500000000, -0.0003021900000000, -0.0124563500000000 ] - [ 0.0140570400000000, -0.0037257400000000, -0.0021758000000000 ] - [ -0.0032977300000000, -0.0037007600000000, -0.0012371000000000 ] - [ 0.0067475600000000, 0.0000511500000000, -0.0014263600000000 ] - [ 0.0039529800000000, 0.0000433300000000, -0.0019789700000000 ] - [ -0.0024358400000000, -0.0013256600000000, -0.0052559400000000 ] - [ 0.0031000800000000, 0.0227990000000000, -0.0045092300000000 ] - [ -0.0000800500000000, 0.0079205400000000, -0.0077006600000000 ] - [ -0.0017276800000000, 0.0137315400000000, -0.0033358800000000 ] - [ -0.0059318600000000, 0.0008344100000000, -0.0065755700000000 ] - [ 0.0000301400000000, -0.0245190900000000, -0.0052895000000000 ] - [ -0.0006856500000000, -0.0094666900000000, -0.0072279900000000 ] - [ -0.0023429800000000, -0.0153168800000000, -0.0028521000000000 ] - [ -0.0019429700000000, 0.0103523500000000, -0.0019313000000000 ] - [ -0.0019197200000000, -0.0020110100000000, -0.0019242100000000 ] - [ -0.0019157800000000, 0.0090946300000000, -0.0018997100000000 ] - [ -0.0019185300000000, -0.0015517700000000, -0.0019226300000000 ] - [ -0.0019459700000000, 0.0057170700000000, 0.0019010200000000 ] - [ -0.0019141200000000, -0.0021183300000000, 0.0019221600000000 ] - [ -0.0019181700000000, 0.0012209500000000, 0.0019321000000000 ] - [ -0.0019156500000000, -0.0013003900000000, 0.0019234100000000 ] - [ -0.0024954500000000, -0.0094726100000000, 0.0058258500000000 ] - [ 0.0001095500000000, -0.0138723100000000, 0.0049869000000000 ] - [ -0.0023070100000000, -0.0098322200000000, 0.0052383000000000 ] - [ -0.0000898200000000, -0.0134903100000000, 0.0053952000000000 ] - [ -0.0025307200000000, 0.0093533000000000, 0.0055749600000000 ] - [ 0.0000866600000000, 0.0137243900000000, 0.0047438800000000 ] - [ -0.0023176600000000, 0.0097416100000000, 0.0051761200000000 ] - [ -0.0001009400000000, 0.0133685600000000, 0.0053368900000000 ] - [ 0.0006900200000000, -0.0021153200000000, 0.0034766400000000 ] - [ 0.0099661200000000, -0.0021092400000000, -0.0000550400000000 ] - [ 0.0019352600000000, -0.0005664900000000, 0.0000711900000000 ] - [ 0.0087478200000000, -0.0005825400000000, 0.0033334200000000 ] - [ -0.0053451500000000, 0.0013178200000000, -0.0017238000000000 ] - [ -0.0053524400000000, -0.0015311400000000, -0.0017022400000000 ] - [ -0.0053304100000000, 0.0084341300000000, -0.0017028000000000 ] - [ -0.0053481600000000, -0.0014748000000000, -0.0017033700000000 ] - [ -0.0004343200000000, 0.0172186800000000, -0.0025563100000000 ] - [ 0.0023382800000000, 0.0031492600000000, -0.0070241000000000 ] - [ -0.0014764100000000, 0.0326459100000000, -0.0088384700000000 ] - [ 0.0016115500000000, 0.0057123800000000, -0.0070494200000000 ] - [ 0.0028231700000000, -0.0060468500000000, -0.0080199600000000 ] - [ 0.0000615800000000, -0.0200942200000000, -0.0035354900000000 ] - [ 0.0043321600000000, 0.0089221000000000, -0.0011891400000000 ] - [ 0.0007978500000000, -0.0174974800000000, -0.0035307000000000 ] - [ 0.0037350200000000, -0.0011472800000000, 0.0012340000000000 ] - [ 0.0001072600000000, -0.0011463200000000, -0.0050548000000000 ] - [ 0.0051418800000000, -0.0052800100000000, -0.0072302700000000 ] - [ -0.0012939400000000, -0.0052296800000000, 0.0033157300000000 ] - [ 0.0002153700000000, 0.0000428100000000, 0.0027275900000000 ] - [ 0.0036093300000000, 0.0000347800000000, 0.0011239300000000 ] - [ 0.0006759700000000, -0.0010219600000000, 0.0010915500000000 ] - [ 0.0031730000000000, -0.0010388600000000, 0.0027482200000000 ] - [ 0.0006652600000000, -0.0092362600000000, 0.0052544100000000 ] - [ 0.0015700100000000, -0.0138550800000000, 0.0051177100000000 ] - [ 0.0018121300000000, -0.0082226800000000, 0.0058464300000000 ] - [ 0.0016492300000000, -0.0144309100000000, 0.0048022900000000 ] - [ 0.0017496900000000, 0.0139980700000000, 0.0053127000000000 ] - [ 0.0008447100000000, 0.0093596300000000, 0.0054538600000000 ] - [ 0.0005540500000000, 0.0150436600000000, 0.0047224400000000 ] - [ 0.0007705600000000, 0.0087854400000000, 0.0057639300000000 ] - [ -0.0053515800000000, 0.0037756200000000, 0.0017083900000000 ] - [ -0.0053449600000000, -0.0018841400000000, 0.0017072200000000 ] - [ -0.0053175500000000, 0.0120545700000000, 0.0016211100000000 ] - [ -0.0053455300000000, -0.0022206200000000, 0.0017030300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004664800000000, 0.0003793400000000, 0.0023793200000000 ] - [ -0.0000748400000000, 0.0002043200000000, 0.0006844100000000 ] - [ 0.0016659700000000, 0.0007974600000000, -0.0064561500000000 ] - [ -0.0000602500000000, -0.0000985000000000, -0.0007775600000000 ] - [ -0.0004664800000000, -0.0003793400000000, 0.0023793200000000 ] - [ -0.0000748400000000, -0.0002043200000000, 0.0006844100000000 ] - [ 0.0016659700000000, -0.0007974600000000, -0.0064561500000000 ] - [ -0.0000602500000000, 0.0000985000000000, -0.0007775600000000 ] - [ 0.0041928100000000, -0.0018660700000000, 0.0019744000000000 ] - [ 0.0004020700000000, 0.0003313800000000, 0.0003178700000000 ] - [ -0.0027420300000000, 0.0035810400000000, 0.0034286200000000 ] - [ -0.0002878800000000, -0.0002586600000000, -0.0000566100000000 ] - [ 0.0041928100000000, 0.0018660700000000, 0.0019744000000000 ] - [ 0.0004020700000000, -0.0003313800000000, 0.0003178700000000 ] - [ -0.0027420300000000, -0.0035810400000000, 0.0034286200000000 ] - [ -0.0002878800000000, 0.0002586600000000, -0.0000566100000000 ] - [ 0.0050376900000000, -0.0068482300000000, -0.0089605600000000 ] - [ 0.0050376900000000, 0.0068482300000000, -0.0089605600000000 ] - [ -0.0039747700000000, 0.0004303100000000, 0.0051446800000000 ] - [ -0.0039747700000000, -0.0004303100000000, 0.0051446800000000 ] - [ -0.0040296500000000, -0.0015099500000000, -0.0014862400000000 ] - [ -0.0040296500000000, 0.0015099500000000, -0.0014862400000000 ] - [ -0.0006929400000000, 0.0013204600000000, -0.0010248000000000 ] - [ -0.0006929400000000, -0.0013204600000000, -0.0010248000000000 ] - [ -0.0079572700000000, 0.0000000000000000, 0.0286144600000000 ] - [ 0.0012423600000000, 0.0000000000000000, 0.0009582500000000 ] - [ 0.0375131000000000, 0.0000000000000000, 0.0263135600000000 ] - [ 0.0030285300000000, 0.0000000000000000, 0.0026327400000000 ] - [ 0.0058140400000000, 0.0000000000000000, 0.0025355000000000 ] - [ 0.0022396700000000, 0.0000000000000000, -0.0010426400000000 ] - [ -0.0215377300000000, 0.0000000000000000, -0.0171135300000000 ] - [ 0.0026098700000000, 0.0000000000000000, -0.0025827000000000 ] - [ 0.0083375000000000, 0.0000000000000000, -0.1168147600000000 ] - [ 0.0043864700000000, 0.0000000000000000, 0.0070998400000000 ] - [ 0.0063554900000000, 0.0000000000000000, 0.0285557100000000 ] - [ 0.0077593200000000, 0.0000000000000000, 0.0132303700000000 ] - [ -0.0000822300000000, 0.0000000000000000, -0.0113421500000000 ] - [ 0.0061489000000000, 0.0000000000000000, -0.0105958900000000 ] - [ 0.0078482200000000, 0.0000000000000000, -0.0061101100000000 ] - [ 0.0067087600000000, 0.0000000000000000, -0.0105725900000000 ] - [ -0.0095194500000000, -0.0108954900000000, 0.0163056700000000 ] - [ -0.0095194500000000, 0.0108954900000000, 0.0163056700000000 ] - [ -0.0092188600000000, 0.0153970900000000, 0.0162699100000000 ] - [ -0.0092188600000000, -0.0153970900000000, 0.0162699100000000 ] - [ -0.0062162800000000, -0.0002763700000000, -0.0083908800000000 ] - [ -0.0062162800000000, 0.0002763700000000, -0.0083908800000000 ] - [ -0.0057542600000000, 0.0018413400000000, -0.0143992200000000 ] - [ -0.0057542600000000, -0.0018413400000000, -0.0143992200000000 ] - [ 0.0012086900000000, 0.0016217000000000, 0.0002077400000000 ] - [ 0.0012086900000000, -0.0016217000000000, 0.0002077400000000 ] - [ 0.0061983300000000, -0.0004325200000000, -0.0028792300000000 ] - [ 0.0061983300000000, 0.0004325200000000, -0.0028792300000000 ] - [ -0.0019382600000000, 0.0170157500000000, -0.0037972600000000 ] - [ -0.0010405000000000, 0.0112474200000000, 0.0028171500000000 ] - [ 0.0010338500000000, 0.0099016000000000, -0.0084207300000000 ] - [ -0.0007046900000000, 0.0120603300000000, -0.0090630500000000 ] - [ -0.0010405000000000, -0.0112474200000000, 0.0028171500000000 ] - [ -0.0019382600000000, -0.0170157500000000, -0.0037972600000000 ] - [ -0.0007046900000000, -0.0120603300000000, -0.0090630500000000 ] - [ 0.0010338500000000, -0.0099016000000000, -0.0084207300000000 ] - [ 0.0006894400000000, 0.0000000000000000, -0.0022368400000000 ] - [ -0.0017097500000000, 0.0000000000000000, -0.0014785200000000 ] - [ -0.0029150500000000, 0.0000000000000000, -0.0116264700000000 ] - [ -0.0019134600000000, 0.0000000000000000, -0.0024306500000000 ] - [ -0.0021070700000000, 0.0000000000000000, 0.0120893800000000 ] - [ -0.0021716300000000, 0.0000000000000000, 0.0023039400000000 ] - [ -0.0030047400000000, 0.0000000000000000, -0.0027457800000000 ] - [ -0.0019025700000000, 0.0000000000000000, 0.0015704000000000 ] - [ 0.0001889300000000, -0.0104261600000000, 0.0066252500000000 ] - [ -0.0003484700000000, -0.0119798400000000, 0.0061664200000000 ] - [ -0.0016418800000000, -0.0125939200000000, 0.0040154300000000 ] - [ -0.0018708200000000, -0.0111118600000000, 0.0045800300000000 ] - [ -0.0003484700000000, 0.0119798400000000, 0.0061664200000000 ] - [ 0.0001889300000000, 0.0104261600000000, 0.0066252500000000 ] - [ -0.0018708200000000, 0.0111118600000000, 0.0045800300000000 ] - [ -0.0016418800000000, 0.0125939200000000, 0.0040154300000000 ] - [ 0.0068069700000000, 0.0011810900000000, 0.0026885200000000 ] - [ 0.0068069700000000, -0.0011810900000000, 0.0026885200000000 ] - [ 0.0039985600000000, -0.0004775700000000, 0.0002636400000000 ] - [ 0.0039985600000000, 0.0004775700000000, 0.0002636400000000 ] - [ -0.0008727400000000, 0.0000000000000000, -0.0069099000000000 ] - [ -0.0048004700000000, 0.0000000000000000, -0.0018069600000000 ] - [ -0.0142070700000000, 0.0000000000000000, -0.0008168500000000 ] - [ -0.0058192600000000, 0.0000000000000000, -0.0016852700000000 ] - [ 0.0005842500000000, 0.0140732400000000, -0.0138174600000000 ] - [ 0.0015265100000000, 0.0096343200000000, -0.0065074500000000 ] - [ 0.0085116600000000, 0.0138940200000000, 0.0137961300000000 ] - [ 0.0009240600000000, 0.0138494800000000, -0.0033668300000000 ] - [ 0.0005842500000000, -0.0140732400000000, -0.0138174600000000 ] - [ 0.0015265100000000, -0.0096343200000000, -0.0065074500000000 ] - [ 0.0085116600000000, -0.0138940200000000, 0.0137961300000000 ] - [ 0.0009240600000000, -0.0138494800000000, -0.0033668300000000 ] - [ 0.0012424300000000, 0.0006960700000000, -0.0048909300000000 ] - [ 0.0012424300000000, -0.0006960700000000, -0.0048909300000000 ] - [ 0.0021974200000000, -0.0015936700000000, 0.0029706400000000 ] - [ 0.0021974200000000, 0.0015936700000000, 0.0029706400000000 ] - [ 0.0029877300000000, 0.0005839500000000, 0.0012346100000000 ] - [ 0.0029877300000000, -0.0005839500000000, 0.0012346100000000 ] - [ -0.0001118100000000, -0.0013495500000000, 0.0024298900000000 ] - [ -0.0001118100000000, 0.0013495500000000, 0.0024298900000000 ] - [ 0.0008392200000000, -0.0122580800000000, 0.0039758400000000 ] - [ 0.0011729200000000, -0.0116681500000000, 0.0050008400000000 ] - [ 0.0075339700000000, -0.0081736100000000, 0.0060261100000000 ] - [ 0.0010565700000000, -0.0117685800000000, 0.0054551300000000 ] - [ 0.0008392200000000, 0.0122580800000000, 0.0039758400000000 ] - [ 0.0011729200000000, 0.0116681500000000, 0.0050008400000000 ] - [ 0.0075339700000000, 0.0081736100000000, 0.0060261100000000 ] - [ 0.0010565700000000, 0.0117685800000000, 0.0054551300000000 ] - [ -0.0072822900000000, 0.0000000000000000, -0.0056063200000000 ] - [ -0.0052850600000000, 0.0000000000000000, 0.0010709000000000 ] - [ -0.0286421100000000, 0.0000000000000000, 0.0433012300000000 ] - [ -0.0057041700000000, 0.0000000000000000, 0.0023150600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004780400000000, -0.0003853000000000, -0.0023788100000000 ] - [ 0.0000735300000000, -0.0002028200000000, -0.0006822100000000 ] - [ -0.0016794700000000, -0.0007907000000000, 0.0064318200000000 ] - [ 0.0000592500000000, 0.0000981600000000, 0.0007752100000000 ] - [ 0.0004780400000000, 0.0003853000000000, -0.0023788100000000 ] - [ 0.0000735300000000, 0.0002028200000000, -0.0006822100000000 ] - [ -0.0016794700000000, 0.0007907000000000, 0.0064318200000000 ] - [ 0.0000592500000000, -0.0000981600000000, 0.0007752100000000 ] - [ -0.0042005800000000, 0.0018909500000000, -0.0019539700000000 ] - [ -0.0003996100000000, -0.0003295800000000, -0.0003134100000000 ] - [ 0.0027156600000000, -0.0035606000000000, -0.0034191400000000 ] - [ 0.0002876400000000, 0.0002568900000000, 0.0000541300000000 ] - [ -0.0042005800000000, -0.0018909500000000, -0.0019539700000000 ] - [ -0.0003996100000000, 0.0003295800000000, -0.0003134100000000 ] - [ 0.0027156600000000, 0.0035606000000000, -0.0034191400000000 ] - [ 0.0002876400000000, -0.0002568900000000, 0.0000541300000000 ] - [ -0.0095272300000000, 0.0067644300000000, 0.0122937300000000 ] - [ -0.0095272300000000, -0.0067644300000000, 0.0122937300000000 ] - [ -0.0005892600000000, -0.0004032700000000, -0.0017268400000000 ] - [ -0.0005892600000000, 0.0004032700000000, -0.0017268400000000 ] - [ -0.0005262900000000, 0.0015091100000000, -0.0019091200000000 ] - [ -0.0005262900000000, -0.0015091100000000, -0.0019091200000000 ] - [ -0.0038563700000000, -0.0013152300000000, -0.0023831700000000 ] - [ -0.0038563700000000, 0.0013152300000000, -0.0023831700000000 ] - [ 0.0127139100000000, 0.0000000000000000, -0.0252125100000000 ] - [ 0.0033009600000000, 0.0000000000000000, 0.0024443700000000 ] - [ -0.0325389400000000, 0.0000000000000000, -0.0227190200000000 ] - [ 0.0015207200000000, 0.0000000000000000, 0.0007715700000000 ] - [ -0.0013341600000000, 0.0000000000000000, -0.0059354500000000 ] - [ 0.0023113200000000, 0.0000000000000000, -0.0023582100000000 ] - [ 0.0260666400000000, 0.0000000000000000, 0.0136232500000000 ] - [ 0.0019433900000000, 0.0000000000000000, -0.0008235400000000 ] - [ 0.0039686600000000, 0.0000000000000000, 0.1358288500000000 ] - [ 0.0082972200000000, 0.0000000000000000, 0.0141463800000000 ] - [ 0.0063492400000000, 0.0000000000000000, -0.0072946000000000 ] - [ 0.0049431600000000, 0.0000000000000000, 0.0080444900000000 ] - [ 0.0127583800000000, 0.0000000000000000, -0.0098961900000000 ] - [ 0.0065447700000000, 0.0000000000000000, -0.0106645700000000 ] - [ 0.0048499100000000, 0.0000000000000000, -0.0151519600000000 ] - [ 0.0059874800000000, 0.0000000000000000, -0.0106945100000000 ] - [ -0.0032216400000000, 0.0109119600000000, 0.0050230700000000 ] - [ -0.0032216400000000, -0.0109119600000000, 0.0050230700000000 ] - [ -0.0034604100000000, -0.0153243700000000, 0.0049877400000000 ] - [ -0.0034604100000000, 0.0153243700000000, 0.0049877400000000 ] - [ -0.0064812000000000, 0.0002858600000000, -0.0128660900000000 ] - [ -0.0064812000000000, -0.0002858600000000, -0.0128660900000000 ] - [ -0.0069311200000000, -0.0018337900000000, -0.0068797800000000 ] - [ -0.0069311200000000, 0.0018337900000000, -0.0068797800000000 ] - [ 0.0094563900000000, -0.0016099900000000, -0.0036058800000000 ] - [ 0.0094563900000000, 0.0016099900000000, -0.0036058800000000 ] - [ 0.0045043000000000, 0.0004257900000000, -0.0005304200000000 ] - [ 0.0045043000000000, -0.0004257900000000, -0.0005304200000000 ] - [ -0.0004625600000000, 0.0062513000000000, -0.0067714400000000 ] - [ -0.0014376600000000, 0.0116996900000000, -0.0134644800000000 ] - [ -0.0034398400000000, 0.0133062000000000, -0.0021499100000000 ] - [ -0.0016981200000000, 0.0111962500000000, -0.0015154900000000 ] - [ -0.0014376600000000, -0.0116996900000000, -0.0134644800000000 ] - [ -0.0004625600000000, -0.0062513000000000, -0.0067714400000000 ] - [ -0.0016981200000000, -0.0111962500000000, -0.0015154900000000 ] - [ -0.0034398400000000, -0.0133062000000000, -0.0021499100000000 ] - [ -0.0042978900000000, 0.0000000000000000, -0.0017476700000000 ] - [ -0.0021228000000000, 0.0000000000000000, -0.0023659900000000 ] - [ -0.0009466500000000, 0.0000000000000000, 0.0077817200000000 ] - [ -0.0019209000000000, 0.0000000000000000, -0.0014180200000000 ] - [ -0.0017621000000000, 0.0000000000000000, -0.0082375300000000 ] - [ -0.0016652800000000, 0.0000000000000000, 0.0015419800000000 ] - [ -0.0008082300000000, 0.0000000000000000, 0.0065997800000000 ] - [ -0.0019323300000000, 0.0000000000000000, 0.0022751700000000 ] - [ -0.0025921200000000, -0.0127961200000000, 0.0039451800000000 ] - [ -0.0020593100000000, -0.0112392800000000, 0.0044012400000000 ] - [ -0.0007685500000000, -0.0106337000000000, 0.0065508100000000 ] - [ -0.0005372700000000, -0.0121056400000000, 0.0059889800000000 ] - [ -0.0020593100000000, 0.0112392800000000, 0.0044012400000000 ] - [ -0.0025921200000000, 0.0127961200000000, 0.0039451800000000 ] - [ -0.0005372700000000, 0.0121056400000000, 0.0059889800000000 ] - [ -0.0007685500000000, 0.0106337000000000, 0.0065508100000000 ] - [ 0.0038972500000000, -0.0011777800000000, 0.0007145700000000 ] - [ 0.0038972500000000, 0.0011777800000000, 0.0007145700000000 ] - [ 0.0066941800000000, 0.0004761900000000, 0.0031475100000000 ] - [ 0.0066941800000000, -0.0004761900000000, 0.0031475100000000 ] - [ -0.0098355900000000, 0.0000000000000000, 0.0034556000000000 ] - [ -0.0058929400000000, 0.0000000000000000, -0.0015995100000000 ] - [ 0.0034738300000000, 0.0000000000000000, -0.0025861200000000 ] - [ -0.0048774400000000, 0.0000000000000000, -0.0017194200000000 ] - [ 0.0017863300000000, 0.0091182400000000, 0.0032562600000000 ] - [ 0.0008816800000000, 0.0135778900000000, -0.0040650600000000 ] - [ -0.0055142400000000, 0.0098336200000000, -0.0236764900000000 ] - [ 0.0014872000000000, 0.0093822400000000, -0.0071924800000000 ] - [ 0.0017863300000000, -0.0091182400000000, 0.0032562600000000 ] - [ 0.0008816800000000, -0.0135778900000000, -0.0040650600000000 ] - [ -0.0055142400000000, -0.0098336200000000, -0.0236764900000000 ] - [ 0.0014872000000000, -0.0093822400000000, -0.0071924800000000 ] - [ 0.0025897800000000, -0.0007019100000000, 0.0010251500000000 ] - [ 0.0025897800000000, 0.0007019100000000, 0.0010251500000000 ] - [ 0.0016328300000000, 0.0015894900000000, -0.0067860100000000 ] - [ 0.0016328300000000, -0.0015894900000000, -0.0067860100000000 ] - [ 0.0008495700000000, -0.0005877100000000, 0.0026041400000000 ] - [ 0.0008495700000000, 0.0005877100000000, 0.0026041400000000 ] - [ 0.0039412500000000, 0.0013472700000000, 0.0014199300000000 ] - [ 0.0039412500000000, -0.0013472700000000, 0.0014199300000000 ] - [ 0.0015890300000000, -0.0109546000000000, 0.0065803700000000 ] - [ 0.0012347100000000, -0.0115547600000000, 0.0055641900000000 ] - [ -0.0051120900000000, -0.0150440900000000, 0.0045482200000000 ] - [ 0.0013499400000000, -0.0114528200000000, 0.0051151100000000 ] - [ 0.0015890300000000, 0.0109546000000000, 0.0065803700000000 ] - [ 0.0012347100000000, 0.0115547600000000, 0.0055641900000000 ] - [ -0.0051120900000000, 0.0150440900000000, 0.0045482200000000 ] - [ 0.0013499400000000, 0.0114528200000000, 0.0051151100000000 ] - [ -0.0033542700000000, 0.0000000000000000, 0.0090484800000000 ] - [ -0.0054111000000000, 0.0000000000000000, 0.0023336900000000 ] - [ 0.0166402400000000, 0.0000000000000000, -0.0388790400000000 ] - [ -0.0049964600000000, 0.0000000000000000, 0.0010942600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003881300000000, -0.0000119900000000, 0.0000438000000000 ] - [ -0.0010020400000000, 0.0004123700000000, 0.0003399200000000 ] - [ -0.0005688900000000, -0.0000135700000000, -0.0000516100000000 ] - [ -0.0023855300000000, 0.0013868500000000, -0.0007644900000000 ] - [ -0.0010020400000000, -0.0004123700000000, 0.0003399200000000 ] - [ -0.0003881300000000, 0.0000119900000000, 0.0000438000000000 ] - [ -0.0023855300000000, -0.0013868500000000, -0.0007644900000000 ] - [ -0.0005688900000000, 0.0000135700000000, -0.0000516100000000 ] - [ 0.0061081400000000, 0.0034950900000000, 0.0029290700000000 ] - [ 0.0005405500000000, 0.0000412000000000, 0.0000363700000000 ] - [ 0.0019710800000000, 0.0009445100000000, -0.0005953500000000 ] - [ 0.0004825900000000, 0.0000216400000000, -0.0000793400000000 ] - [ 0.0005405500000000, -0.0000412000000000, 0.0000363700000000 ] - [ 0.0061081400000000, -0.0034950900000000, 0.0029290700000000 ] - [ 0.0004825900000000, -0.0000216400000000, -0.0000793400000000 ] - [ 0.0019710800000000, -0.0009445100000000, -0.0005953500000000 ] - [ 0.1856075400000000, 0.0000000000000000, 0.0737892800000000 ] - [ -0.0006153400000000, 0.0000000000000000, 0.0009268100000000 ] - [ 0.0005807900000000, 0.0000000000000000, 0.0046468000000000 ] - [ -0.0013601000000000, 0.0000000000000000, 0.0017107900000000 ] - [ -0.0107067300000000, 0.0000000000000000, -0.0046974100000000 ] - [ -0.0034922000000000, 0.0000000000000000, -0.0019806800000000 ] - [ -0.0035963400000000, 0.0000000000000000, 0.0111310300000000 ] - [ -0.0034573900000000, 0.0000000000000000, -0.0020207900000000 ] - [ -0.0002551300000000, 0.0010265000000000, 0.0017167600000000 ] - [ -0.0002551300000000, -0.0010265000000000, 0.0017167600000000 ] - [ -0.0004587400000000, -0.0007102500000000, 0.0014350400000000 ] - [ -0.0004587400000000, 0.0007102500000000, 0.0014350400000000 ] - [ 0.0048098500000000, -0.0005541100000000, -0.0014664700000000 ] - [ 0.0048098500000000, 0.0005541100000000, -0.0014664700000000 ] - [ 0.0069357300000000, -0.0022126900000000, -0.0030579700000000 ] - [ 0.0069357300000000, 0.0022126900000000, -0.0030579700000000 ] - [ 0.0044388000000000, 0.0086912400000000, 0.0064958300000000 ] - [ 0.0044388000000000, -0.0086912400000000, 0.0064958300000000 ] - [ 0.0066123300000000, 0.0013949500000000, 0.0114792300000000 ] - [ 0.0066123300000000, -0.0013949500000000, 0.0114792300000000 ] - [ 0.0061976400000000, -0.0046322600000000, -0.0120841000000000 ] - [ 0.0061976400000000, 0.0046322600000000, -0.0120841000000000 ] - [ 0.0054743800000000, -0.0034034300000000, -0.0092856100000000 ] - [ 0.0054743800000000, 0.0034034300000000, -0.0092856100000000 ] - [ -0.0184638800000000, 0.0000000000000000, 0.0194914800000000 ] - [ -0.0071437100000000, 0.0000000000000000, 0.0111037400000000 ] - [ -0.0173780700000000, 0.0000000000000000, 0.0061544000000000 ] - [ -0.0064157800000000, 0.0000000000000000, 0.0100838000000000 ] - [ -0.0040000600000000, 0.0000000000000000, -0.0125959400000000 ] - [ -0.0060233000000000, 0.0000000000000000, -0.0105683700000000 ] - [ 0.0107202200000000, 0.0000000000000000, -0.0325892100000000 ] - [ -0.0060488300000000, 0.0000000000000000, -0.0109844000000000 ] - [ -0.2843613900000000, 0.0000000000000000, -0.0633997700000000 ] - [ 0.0041736600000000, 0.0000000000000000, -0.0016015200000000 ] - [ 0.0016443100000000, 0.0000000000000000, -0.0022943400000000 ] - [ 0.0046701700000000, 0.0000000000000000, -0.0017604100000000 ] - [ 0.0291901700000000, 0.0294891200000000, -0.0048789300000000 ] - [ -0.0020699400000000, 0.0101921800000000, -0.0059397900000000 ] - [ -0.0010660400000000, 0.0122027800000000, -0.0055317000000000 ] - [ -0.0016198800000000, 0.0113317600000000, -0.0052262900000000 ] - [ 0.0291901700000000, -0.0294891200000000, -0.0048789300000000 ] - [ -0.0020699400000000, -0.0101921800000000, -0.0059397900000000 ] - [ -0.0010660400000000, -0.0122027800000000, -0.0055317000000000 ] - [ -0.0016198800000000, -0.0113317600000000, -0.0052262900000000 ] - [ -0.0001611200000000, 0.0000086900000000, -0.0021943400000000 ] - [ -0.0001611200000000, -0.0000086900000000, -0.0021943400000000 ] - [ -0.0008535600000000, 0.0001875200000000, -0.0019211400000000 ] - [ -0.0008535600000000, -0.0001875200000000, -0.0019211400000000 ] - [ -0.0041601900000000, 0.0005061700000000, 0.0022094300000000 ] - [ -0.0041601900000000, -0.0005061700000000, 0.0022094300000000 ] - [ -0.0030395500000000, 0.0002335800000000, 0.0016464600000000 ] - [ -0.0030395500000000, -0.0002335800000000, 0.0016464600000000 ] - [ 0.0044521800000000, -0.0093568000000000, 0.0078034100000000 ] - [ -0.0005673400000000, -0.0121834200000000, 0.0052335900000000 ] - [ -0.0011084400000000, -0.0104216000000000, 0.0033354800000000 ] - [ -0.0007152700000000, -0.0123241100000000, 0.0051406600000000 ] - [ 0.0044521800000000, 0.0093568000000000, 0.0078034100000000 ] - [ -0.0005673400000000, 0.0121834200000000, 0.0052335900000000 ] - [ -0.0011084400000000, 0.0104216000000000, 0.0033354800000000 ] - [ -0.0007152700000000, 0.0123241100000000, 0.0051406600000000 ] - [ 0.0123075600000000, 0.0000000000000000, 0.0029439100000000 ] - [ 0.0062371800000000, 0.0000000000000000, 0.0016821200000000 ] - [ 0.0108467200000000, 0.0000000000000000, -0.0003412700000000 ] - [ 0.0061729300000000, 0.0000000000000000, 0.0017823800000000 ] - [ -0.0037020800000000, 0.0001219600000000, -0.0017783500000000 ] - [ -0.0037020800000000, -0.0001219600000000, -0.0017783500000000 ] - [ -0.0037026800000000, 0.0009195100000000, -0.0020245900000000 ] - [ -0.0037026800000000, -0.0009195100000000, -0.0020245900000000 ] - [ 0.0028050000000000, 0.0089799900000000, -0.0064628100000000 ] - [ 0.0017039700000000, 0.0121218300000000, -0.0052814500000000 ] - [ 0.0033379400000000, 0.0113789700000000, -0.0043574600000000 ] - [ 0.0031976800000000, 0.0122789900000000, -0.0034289500000000 ] - [ 0.0017039700000000, -0.0121218300000000, -0.0052814500000000 ] - [ 0.0028050000000000, -0.0089799900000000, -0.0064628100000000 ] - [ 0.0031976800000000, -0.0122789900000000, -0.0034289500000000 ] - [ 0.0033379400000000, -0.0113789700000000, -0.0043574600000000 ] - [ 0.0020788000000000, 0.0000000000000000, -0.0086529300000000 ] - [ 0.0014697300000000, 0.0000000000000000, -0.0021090400000000 ] - [ 0.0092925000000000, 0.0000000000000000, 0.0150350700000000 ] - [ 0.0013731300000000, 0.0000000000000000, -0.0017042800000000 ] - [ 0.0039092700000000, 0.0000000000000000, 0.0032548400000000 ] - [ 0.0023797400000000, 0.0000000000000000, 0.0019111400000000 ] - [ 0.0211798200000000, 0.0000000000000000, -0.0081165200000000 ] - [ 0.0024009100000000, 0.0000000000000000, 0.0019083500000000 ] - [ 0.0002650400000000, -0.0110155800000000, 0.0058402700000000 ] - [ -0.0000198200000000, -0.0133140500000000, 0.0063798900000000 ] - [ 0.0004831400000000, -0.0100081400000000, 0.0056428800000000 ] - [ -0.0030197100000000, -0.0189794600000000, 0.0045348600000000 ] - [ -0.0000198200000000, 0.0133140500000000, 0.0063798900000000 ] - [ 0.0002650400000000, 0.0110155800000000, 0.0058402700000000 ] - [ -0.0030197100000000, 0.0189794600000000, 0.0045348600000000 ] - [ 0.0004831400000000, 0.0100081400000000, 0.0056428800000000 ] - [ -0.0066874000000000, -0.0006550400000000, 0.0008244000000000 ] - [ -0.0066874000000000, 0.0006550400000000, 0.0008244000000000 ] - [ -0.0084456400000000, -0.0000784800000000, 0.0022738800000000 ] - [ -0.0084456400000000, 0.0000784800000000, 0.0022738800000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003884100000000, 0.0000126800000000, -0.0000437100000000 ] - [ 0.0010032800000000, -0.0004108500000000, -0.0003367700000000 ] - [ 0.0005672000000000, 0.0000147300000000, 0.0000513700000000 ] - [ 0.0023867000000000, -0.0013857400000000, 0.0007562900000000 ] - [ 0.0010032800000000, 0.0004108500000000, -0.0003367700000000 ] - [ 0.0003884100000000, -0.0000126800000000, -0.0000437100000000 ] - [ 0.0023867000000000, 0.0013857400000000, 0.0007562900000000 ] - [ 0.0005672000000000, -0.0000147300000000, 0.0000513700000000 ] - [ -0.0060650900000000, -0.0035483600000000, -0.0029688100000000 ] - [ -0.0005392700000000, -0.0000378500000000, -0.0000380900000000 ] - [ -0.0019796800000000, -0.0009501300000000, 0.0006009000000000 ] - [ -0.0004833400000000, -0.0000209200000000, 0.0000800000000000 ] - [ -0.0005392700000000, 0.0000378500000000, -0.0000380900000000 ] - [ -0.0060650900000000, 0.0035483600000000, -0.0029688100000000 ] - [ -0.0004833400000000, 0.0000209200000000, 0.0000800000000000 ] - [ -0.0019796800000000, 0.0009501300000000, 0.0006009000000000 ] - [ -0.1788212100000000, 0.0000000000000000, -0.0642217400000000 ] - [ -0.0039246100000000, 0.0000000000000000, 0.0024646000000000 ] - [ -0.0051390200000000, 0.0000000000000000, -0.0012735400000000 ] - [ -0.0031870300000000, 0.0000000000000000, 0.0016827700000000 ] - [ 0.0061826700000000, 0.0000000000000000, 0.0013194000000000 ] - [ -0.0010567300000000, 0.0000000000000000, -0.0014135700000000 ] - [ -0.0009144600000000, 0.0000000000000000, -0.0145031600000000 ] - [ -0.0010912700000000, 0.0000000000000000, -0.0013744700000000 ] - [ 0.0048006400000000, -0.0010220800000000, 0.0016856800000000 ] - [ 0.0048006400000000, 0.0010220800000000, 0.0016856800000000 ] - [ 0.0050051000000000, 0.0007050400000000, 0.0019571900000000 ] - [ 0.0050051000000000, -0.0007050400000000, 0.0019571900000000 ] - [ -0.0002613400000000, 0.0005417100000000, -0.0019358200000000 ] - [ -0.0002613400000000, -0.0005417100000000, -0.0019358200000000 ] - [ -0.0023938700000000, 0.0022001100000000, -0.0003040900000000 ] - [ -0.0023938700000000, -0.0022001100000000, -0.0003040900000000 ] - [ 0.0082684300000000, -0.0086624000000000, 0.0147443600000000 ] - [ 0.0082684300000000, 0.0086624000000000, 0.0147443600000000 ] - [ 0.0060951200000000, -0.0014002400000000, 0.0097851800000000 ] - [ 0.0060951200000000, 0.0014002400000000, 0.0097851800000000 ] - [ 0.0064710900000000, 0.0046435500000000, -0.0091730900000000 ] - [ 0.0064710900000000, -0.0046435500000000, -0.0091730900000000 ] - [ 0.0072206100000000, 0.0034069500000000, -0.0119812200000000 ] - [ 0.0072206100000000, -0.0034069500000000, -0.0119812200000000 ] - [ 0.0057735000000000, 0.0000000000000000, 0.0018109000000000 ] - [ -0.0055559500000000, 0.0000000000000000, 0.0101619700000000 ] - [ 0.0047243700000000, 0.0000000000000000, 0.0151179600000000 ] - [ -0.0062801700000000, 0.0000000000000000, 0.0111767600000000 ] - [ -0.0087229700000000, 0.0000000000000000, -0.0086683400000000 ] - [ -0.0066754800000000, 0.0000000000000000, -0.0106955500000000 ] - [ -0.0246223800000000, 0.0000000000000000, 0.0126964300000000 ] - [ -0.0066522600000000, 0.0000000000000000, -0.0102762200000000 ] - [ 0.2843869000000000, 0.0000000000000000, 0.0523742900000000 ] - [ 0.0065321600000000, 0.0000000000000000, -0.0018080100000000 ] - [ 0.0090781500000000, 0.0000000000000000, -0.0011148600000000 ] - [ 0.0060360800000000, 0.0000000000000000, -0.0016565600000000 ] - [ -0.0312248000000000, -0.0059542200000000, -0.0056463300000000 ] - [ -0.0003439800000000, 0.0130217200000000, -0.0046374900000000 ] - [ -0.0013425800000000, 0.0110156700000000, -0.0050382000000000 ] - [ -0.0007890000000000, 0.0118943400000000, -0.0053465300000000 ] - [ -0.0312248000000000, 0.0059542200000000, -0.0056463300000000 ] - [ -0.0003439800000000, -0.0130217200000000, -0.0046374900000000 ] - [ -0.0013425800000000, -0.0110156700000000, -0.0050382000000000 ] - [ -0.0007890000000000, -0.0118943400000000, -0.0053465300000000 ] - [ -0.0036698400000000, -0.0000143000000000, -0.0016339500000000 ] - [ -0.0036698400000000, 0.0000143000000000, -0.0016339500000000 ] - [ -0.0029782400000000, -0.0001858100000000, -0.0018996300000000 ] - [ -0.0029782400000000, 0.0001858100000000, -0.0018996300000000 ] - [ 0.0003398300000000, -0.0004732800000000, 0.0016085300000000 ] - [ 0.0003398300000000, 0.0004732800000000, 0.0016085300000000 ] - [ -0.0007891900000000, -0.0002314400000000, 0.0021837800000000 ] - [ -0.0007891900000000, 0.0002314400000000, 0.0021837800000000 ] - [ -0.0069410500000000, -0.0138946500000000, 0.0027833600000000 ] - [ -0.0018403900000000, -0.0110386300000000, 0.0053387000000000 ] - [ -0.0013076400000000, -0.0128005400000000, 0.0072389600000000 ] - [ -0.0016910300000000, -0.0109008800000000, 0.0054330700000000 ] - [ -0.0069410500000000, 0.0138946500000000, 0.0027833600000000 ] - [ -0.0018403900000000, 0.0110386300000000, 0.0053387000000000 ] - [ -0.0013076400000000, 0.0128005400000000, 0.0072389600000000 ] - [ -0.0016910300000000, 0.0109008800000000, 0.0054330700000000 ] - [ -0.0016159500000000, 0.0000000000000000, 0.0004684500000000 ] - [ 0.0044729100000000, 0.0000000000000000, 0.0017281100000000 ] - [ -0.0001618700000000, 0.0000000000000000, 0.0037400100000000 ] - [ 0.0045348800000000, 0.0000000000000000, 0.0016295100000000 ] - [ -0.0070008000000000, -0.0001221500000000, -0.0016341400000000 ] - [ -0.0070008000000000, 0.0001221500000000, -0.0016341400000000 ] - [ -0.0070017800000000, -0.0009197500000000, -0.0013860200000000 ] - [ -0.0070017800000000, 0.0009197500000000, -0.0013860200000000 ] - [ -0.0003976100000000, 0.0142405800000000, -0.0041183200000000 ] - [ 0.0007017800000000, 0.0111020600000000, -0.0052932500000000 ] - [ -0.0009296500000000, 0.0118526000000000, -0.0062055100000000 ] - [ -0.0007839200000000, 0.0109459600000000, -0.0071352800000000 ] - [ 0.0007017800000000, -0.0111020600000000, -0.0052932500000000 ] - [ -0.0003976100000000, -0.0142405800000000, -0.0041183200000000 ] - [ -0.0007839200000000, -0.0109459600000000, -0.0071352800000000 ] - [ -0.0009296500000000, -0.0118526000000000, -0.0062055100000000 ] - [ 0.0017127300000000, 0.0000000000000000, 0.0048381900000000 ] - [ 0.0023595200000000, 0.0000000000000000, -0.0017154700000000 ] - [ -0.0055617600000000, 0.0000000000000000, -0.0188688400000000 ] - [ 0.0024560600000000, 0.0000000000000000, -0.0021259500000000 ] - [ -0.0000774300000000, 0.0000000000000000, 0.0005607100000000 ] - [ 0.0014520700000000, 0.0000000000000000, 0.0019187900000000 ] - [ -0.0173974500000000, 0.0000000000000000, 0.0119046400000000 ] - [ 0.0014292100000000, 0.0000000000000000, 0.0019142500000000 ] - [ 0.0021475300000000, -0.0122065600000000, 0.0047315800000000 ] - [ 0.0024430400000000, -0.0099185500000000, 0.0042018500000000 ] - [ 0.0019273100000000, -0.0132177800000000, 0.0049234300000000 ] - [ 0.0054463100000000, -0.0042147000000000, 0.0060301600000000 ] - [ 0.0024430400000000, 0.0099185500000000, 0.0042018500000000 ] - [ 0.0021475300000000, 0.0122065600000000, 0.0047315800000000 ] - [ 0.0054463100000000, 0.0042147000000000, 0.0060301600000000 ] - [ 0.0019273100000000, 0.0132177800000000, 0.0049234300000000 ] - [ -0.0040242100000000, 0.0006628200000000, 0.0025883700000000 ] - [ -0.0040242100000000, -0.0006628200000000, 0.0025883700000000 ] - [ -0.0022706500000000, 0.0000833800000000, 0.0011377500000000 ] - [ -0.0022706500000000, -0.0000833800000000, 0.0011377500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000319300000000, -0.0002928400000000, -0.0000344500000000 ] - [ 0.0000425800000000, 0.0003076700000000, 0.0000509800000000 ] - [ 0.0000448700000000, -0.0003021500000000, 0.0000051100000000 ] - [ -0.0000264600000000, 0.0002465100000000, -0.0001628700000000 ] - [ -0.0000398400000000, 0.0003010600000000, -0.0000476000000000 ] - [ 0.0000334600000000, -0.0002927700000000, 0.0000351700000000 ] - [ 0.0000286600000000, 0.0002403700000000, 0.0001559700000000 ] - [ -0.0000426300000000, -0.0003007700000000, -0.0000062800000000 ] - [ 0.0013867000000000, -0.0001471700000000, -0.0046285900000000 ] - [ -0.0002284400000000, -0.0008100600000000, 0.0003585500000000 ] - [ 0.0003007900000000, 0.0004653700000000, 0.0003702900000000 ] - [ -0.0000587300000000, -0.0004393600000000, -0.0001338700000000 ] - [ 0.0002246300000000, -0.0008066000000000, -0.0003546700000000 ] - [ -0.0013066000000000, 0.0000964300000000, 0.0044683900000000 ] - [ 0.0000570500000000, -0.0004388000000000, 0.0001331700000000 ] - [ -0.0003094000000000, 0.0004768100000000, -0.0003681300000000 ] - [ -0.0028184300000000, 0.0352379600000000, 0.0014382600000000 ] - [ -0.0022793600000000, -0.0015745300000000, 0.0017010200000000 ] - [ -0.0022792700000000, 0.0003174000000000, 0.0017013900000000 ] - [ -0.0022766800000000, -0.0006425200000000, 0.0017018300000000 ] - [ -0.0022657600000000, 0.0026396800000000, -0.0016983200000000 ] - [ -0.0022719100000000, -0.0009876800000000, -0.0017000400000000 ] - [ -0.0022575300000000, 0.0007285800000000, -0.0016764900000000 ] - [ -0.0022721900000000, -0.0007474100000000, -0.0017004900000000 ] - [ 0.0016509600000000, -0.0001264000000000, 0.0010713800000000 ] - [ 0.0029066400000000, -0.0001232900000000, 0.0023281000000000 ] - [ 0.0023259000000000, -0.0000047700000000, 0.0018011800000000 ] - [ 0.0022310200000000, 0.0000037300000000, 0.0016035600000000 ] - [ 0.0026014400000000, -0.0012686900000000, -0.0025239000000000 ] - [ 0.0019418300000000, -0.0012727900000000, -0.0008696600000000 ] - [ 0.0016422400000000, -0.0022064100000000, 0.0030360800000000 ] - [ 0.0029004700000000, -0.0022267400000000, -0.0064811500000000 ] - [ 0.0082854700000000, -0.0037286400000000, 0.0122503100000000 ] - [ 0.0043991600000000, -0.0037001900000000, 0.0090174400000000 ] - [ 0.0070703700000000, 0.0000418200000000, 0.0102059300000000 ] - [ 0.0056187200000000, 0.0000541200000000, 0.0110635000000000 ] - [ 0.0029586800000000, -0.0021070600000000, -0.0118050600000000 ] - [ 0.0097667900000000, -0.0021174300000000, -0.0094450300000000 ] - [ 0.0054107800000000, -0.0005761300000000, -0.0101577600000000 ] - [ 0.0072983700000000, -0.0005726800000000, -0.0111103300000000 ] - [ -0.0063341400000000, 0.0084357700000000, 0.0106245200000000 ] - [ -0.0063475900000000, -0.0014756200000000, 0.0106315600000000 ] - [ -0.0063322800000000, 0.0013187600000000, 0.0106477200000000 ] - [ -0.0063487000000000, -0.0015311100000000, 0.0106327800000000 ] - [ -0.0063464400000000, 0.0037754000000000, -0.0106222600000000 ] - [ -0.0063468000000000, -0.0018841900000000, -0.0106308200000000 ] - [ -0.0062627900000000, 0.0120548100000000, -0.0107625600000000 ] - [ -0.0063456100000000, -0.0022203000000000, -0.0106330700000000 ] - [ 0.0056627400000000, -0.0435305000000000, -0.0010976100000000 ] - [ 0.0053512700000000, 0.0009937900000000, -0.0017036400000000 ] - [ 0.0053540200000000, -0.0003810400000000, -0.0017063900000000 ] - [ 0.0053506000000000, 0.0003648000000000, -0.0017033600000000 ] - [ 0.0198696400000000, 0.0129810200000000, -0.0066317700000000 ] - [ -0.0011664800000000, 0.0132190200000000, -0.0049065900000000 ] - [ -0.0012296100000000, 0.0109575200000000, -0.0054207000000000 ] - [ -0.0012873200000000, 0.0122013800000000, -0.0052006600000000 ] - [ -0.0221845400000000, -0.0101973100000000, -0.0039676400000000 ] - [ -0.0012351100000000, -0.0100080700000000, -0.0056605900000000 ] - [ -0.0011766300000000, -0.0122544300000000, -0.0051567600000000 ] - [ -0.0011180200000000, -0.0110214400000000, -0.0053685600000000 ] - [ -0.0021434900000000, 0.0001692100000000, -0.0015950400000000 ] - [ -0.0016958800000000, 0.0001689900000000, -0.0022460600000000 ] - [ -0.0020178000000000, 0.0000103400000000, -0.0020078800000000 ] - [ -0.0018189200000000, 0.0000068400000000, -0.0018410900000000 ] - [ -0.0007554200000000, 0.0051420100000000, 0.0008791900000000 ] - [ -0.0030853600000000, 0.0052117700000000, 0.0029733200000000 ] - [ -0.0020172000000000, 0.0002099300000000, 0.0023607400000000 ] - [ -0.0018151800000000, 0.0002091700000000, 0.0014811000000000 ] - [ 0.0002773200000000, -0.0134320800000000, 0.0040159200000000 ] - [ -0.0013262100000000, -0.0103686000000000, 0.0055616500000000 ] - [ -0.0012461800000000, -0.0124869500000000, 0.0050538900000000 ] - [ -0.0012670200000000, -0.0105706600000000, 0.0054985000000000 ] - [ -0.0027157100000000, 0.0097857300000000, 0.0065609600000000 ] - [ -0.0010852900000000, 0.0128504900000000, 0.0050072400000000 ] - [ -0.0011754500000000, 0.0107248400000000, 0.0055055800000000 ] - [ -0.0011428900000000, 0.0126489600000000, 0.0050692400000000 ] - [ 0.0053457200000000, -0.0012822900000000, 0.0017052000000000 ] - [ 0.0053473000000000, 0.0003928500000000, 0.0017043300000000 ] - [ 0.0053398900000000, -0.0003705200000000, 0.0016896500000000 ] - [ 0.0053473100000000, 0.0003044500000000, 0.0017037800000000 ] - [ -0.0044336700000000, 0.0000277400000000, -0.0011388700000000 ] - [ -0.0062735800000000, 0.0000256900000000, -0.0022726100000000 ] - [ -0.0052300400000000, 0.0000285000000000, -0.0016760700000000 ] - [ -0.0054745500000000, 0.0000250300000000, -0.0017321100000000 ] - [ 0.0014303300000000, 0.0103929500000000, -0.0051425600000000 ] - [ 0.0010154800000000, 0.0120075400000000, -0.0053551000000000 ] - [ 0.0009898000000000, 0.0113585600000000, -0.0058539000000000 ] - [ 0.0016533700000000, 0.0124168500000000, -0.0045316400000000 ] - [ 0.0013899800000000, -0.0112109000000000, -0.0052138300000000 ] - [ 0.0009769000000000, -0.0128331800000000, -0.0054258400000000 ] - [ 0.0007508500000000, -0.0107983800000000, -0.0060419400000000 ] - [ 0.0014188700000000, -0.0118771800000000, -0.0047109300000000 ] - [ 0.0019132200000000, -0.0022698400000000, -0.0019091700000000 ] - [ 0.0019191100000000, 0.0004653800000000, -0.0019219900000000 ] - [ 0.0018700600000000, -0.0083368400000000, -0.0019674300000000 ] - [ 0.0019192800000000, 0.0005368500000000, -0.0019224100000000 ] - [ 0.0019159600000000, -0.0004605400000000, 0.0019187500000000 ] - [ 0.0019165700000000, 0.0003441900000000, 0.0019225900000000 ] - [ 0.0019457500000000, 0.0004592100000000, 0.0018992200000000 ] - [ 0.0019161400000000, 0.0003488000000000, 0.0019230500000000 ] - [ 0.0014351700000000, -0.0104322900000000, 0.0056606900000000 ] - [ 0.0000340900000000, -0.0107576900000000, 0.0028423800000000 ] - [ 0.0018156200000000, -0.0106856600000000, 0.0044717700000000 ] - [ -0.0014602100000000, -0.0131532200000000, 0.0073912600000000 ] - [ 0.0023689100000000, 0.0124576200000000, 0.0077076400000000 ] - [ 0.0009745100000000, 0.0127899900000000, 0.0049045900000000 ] - [ 0.0038459100000000, 0.0100649700000000, 0.0032170800000000 ] - [ 0.0005901200000000, 0.0125380200000000, 0.0061053400000000 ] - [ -0.0060016600000000, 0.0008393500000000, 0.0028014500000000 ] - [ -0.0046840900000000, 0.0008422600000000, 0.0006005900000000 ] - [ -0.0054241900000000, 0.0001911400000000, 0.0008104500000000 ] - [ -0.0052621700000000, 0.0001887200000000, 0.0026027800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000100000000, 0.0000073500000000, -0.0001355300000000 ] - [ -0.0001379900000000, -0.0005408000000000, -0.0005726500000000 ] - [ 0.0000056100000000, 0.0000904300000000, 0.0001528800000000 ] - [ 0.0002989500000000, -0.0007365400000000, 0.0011630500000000 ] - [ -0.0001379900000000, 0.0005408000000000, -0.0005726500000000 ] - [ -0.0000000100000000, -0.0000073500000000, -0.0001355300000000 ] - [ 0.0002989500000000, 0.0007365400000000, 0.0011630500000000 ] - [ 0.0000056100000000, -0.0000904300000000, 0.0001528800000000 ] - [ 0.0021441000000000, -0.0052782400000000, -0.0000448800000000 ] - [ 0.0000394100000000, 0.0001947500000000, 0.0000910500000000 ] - [ 0.0004154400000000, 0.0011585400000000, -0.0014523400000000 ] - [ 0.0000025800000000, -0.0000613800000000, -0.0001523800000000 ] - [ 0.0000394100000000, -0.0001947500000000, 0.0000910500000000 ] - [ 0.0021441000000000, 0.0052782400000000, -0.0000448800000000 ] - [ 0.0000025800000000, 0.0000613800000000, -0.0001523800000000 ] - [ 0.0004154400000000, -0.0011585400000000, -0.0014523400000000 ] - [ 0.0819956600000000, 0.0000000000000000, 0.0772847100000000 ] - [ -0.0023122700000000, 0.0000000000000000, 0.0019830100000000 ] - [ -0.0018694500000000, 0.0000000000000000, -0.0052364300000000 ] - [ -0.0021552100000000, 0.0000000000000000, 0.0014386200000000 ] - [ -0.0029697900000000, 0.0000000000000000, -0.0014519400000000 ] - [ -0.0024170900000000, 0.0000000000000000, -0.0018026800000000 ] - [ -0.0063920100000000, 0.0000000000000000, -0.0094609800000000 ] - [ -0.0021312800000000, 0.0000000000000000, -0.0015820700000000 ] - [ 0.0022394900000000, -0.0001125900000000, 0.0018739000000000 ] - [ 0.0022394900000000, 0.0001125900000000, 0.0018739000000000 ] - [ 0.0023075400000000, 0.0012106100000000, 0.0012901400000000 ] - [ 0.0023075400000000, -0.0012106100000000, 0.0012901400000000 ] - [ 0.0032475600000000, -0.0022044200000000, -0.0032595100000000 ] - [ 0.0032475600000000, 0.0022044200000000, -0.0032595100000000 ] - [ 0.0016535800000000, 0.0019274100000000, 0.0007017400000000 ] - [ 0.0016535800000000, -0.0019274100000000, 0.0007017400000000 ] - [ 0.0067950800000000, -0.0004883300000000, 0.0125532300000000 ] - [ 0.0067950800000000, 0.0004883300000000, 0.0125532300000000 ] - [ 0.0072289800000000, 0.0002802000000000, 0.0094544700000000 ] - [ 0.0072289800000000, -0.0002802000000000, 0.0094544700000000 ] - [ 0.0041892700000000, -0.0017596300000000, -0.0096507500000000 ] - [ 0.0041892700000000, 0.0017596300000000, -0.0096507500000000 ] - [ 0.0063157800000000, 0.0016382000000000, -0.0120714900000000 ] - [ 0.0063157800000000, -0.0016382000000000, -0.0120714900000000 ] - [ -0.0013248000000000, 0.0000000000000000, 0.0114784500000000 ] - [ -0.0061936900000000, 0.0000000000000000, 0.0106476800000000 ] - [ -0.0102242800000000, 0.0000000000000000, 0.0054420600000000 ] - [ -0.0061918000000000, 0.0000000000000000, 0.0105297400000000 ] - [ -0.0113990200000000, 0.0000000000000000, -0.0179441100000000 ] - [ -0.0068327200000000, 0.0000000000000000, -0.0112619500000000 ] - [ -0.0294212900000000, 0.0000000000000000, 0.0308700100000000 ] - [ -0.0062127600000000, 0.0000000000000000, -0.0100217800000000 ] - [ -0.0529525000000000, 0.0000000000000000, -0.1298245300000000 ] - [ 0.0054560800000000, 0.0000000000000000, -0.0018967100000000 ] - [ 0.0047615600000000, 0.0000000000000000, 0.0009898200000000 ] - [ 0.0052984900000000, 0.0000000000000000, -0.0015767300000000 ] - [ -0.0070434500000000, 0.0076014800000000, -0.0121986900000000 ] - [ -0.0012022500000000, 0.0117069400000000, -0.0052951900000000 ] - [ -0.0022293200000000, 0.0115750100000000, -0.0018003700000000 ] - [ -0.0013223800000000, 0.0116044800000000, -0.0051440100000000 ] - [ -0.0070434500000000, -0.0076014800000000, -0.0121986900000000 ] - [ -0.0012022500000000, -0.0117069400000000, -0.0052951900000000 ] - [ -0.0022293200000000, -0.0115750100000000, -0.0018003700000000 ] - [ -0.0013223800000000, -0.0116044800000000, -0.0051440100000000 ] - [ -0.0018247000000000, -0.0000156400000000, -0.0021281900000000 ] - [ -0.0018247000000000, 0.0000156400000000, -0.0021281900000000 ] - [ -0.0022599200000000, -0.0003409200000000, -0.0015479800000000 ] - [ -0.0022599200000000, 0.0003409200000000, -0.0015479800000000 ] - [ -0.0016801500000000, 0.0009821500000000, 0.0002561900000000 ] - [ -0.0016801500000000, -0.0009821500000000, 0.0002561900000000 ] - [ -0.0018572600000000, 0.0001859300000000, 0.0031775300000000 ] - [ -0.0018572600000000, -0.0001859300000000, 0.0031775300000000 ] - [ 0.0001851400000000, -0.0122181000000000, 0.0014179300000000 ] - [ -0.0011691000000000, -0.0119474400000000, 0.0050394800000000 ] - [ 0.0009064700000000, -0.0121118900000000, 0.0079247700000000 ] - [ -0.0011785800000000, -0.0111720400000000, 0.0055857300000000 ] - [ 0.0001851400000000, 0.0122181000000000, 0.0014179300000000 ] - [ -0.0011691000000000, 0.0119474400000000, 0.0050394800000000 ] - [ 0.0009064700000000, 0.0121118900000000, 0.0079247700000000 ] - [ -0.0011785800000000, 0.0111720400000000, 0.0055857300000000 ] - [ 0.0041038000000000, 0.0000000000000000, 0.0004089700000000 ] - [ 0.0053711900000000, 0.0000000000000000, 0.0016417700000000 ] - [ 0.0073947500000000, 0.0000000000000000, 0.0062869800000000 ] - [ 0.0052699300000000, 0.0000000000000000, 0.0017190700000000 ] - [ -0.0050302800000000, -0.0000284000000000, -0.0015658900000000 ] - [ -0.0050302800000000, 0.0000284000000000, -0.0015658900000000 ] - [ -0.0052782400000000, -0.0005698500000000, -0.0015679200000000 ] - [ -0.0052782400000000, 0.0005698500000000, -0.0015679200000000 ] - [ 0.0010392800000000, 0.0117845800000000, -0.0049917600000000 ] - [ 0.0012424700000000, 0.0115881600000000, -0.0051703900000000 ] - [ 0.0006502700000000, 0.0100448300000000, -0.0061259600000000 ] - [ 0.0007919300000000, 0.0120162200000000, -0.0057007900000000 ] - [ 0.0012424700000000, -0.0115881600000000, -0.0051703900000000 ] - [ 0.0010392800000000, -0.0117845800000000, -0.0049917600000000 ] - [ 0.0007919300000000, -0.0120162200000000, -0.0057007900000000 ] - [ 0.0006502700000000, -0.0100448300000000, -0.0061259600000000 ] - [ -0.0052605100000000, 0.0000000000000000, 0.0084552000000000 ] - [ 0.0018324100000000, 0.0000000000000000, -0.0018203400000000 ] - [ 0.0237171700000000, 0.0000000000000000, 0.0167456200000000 ] - [ 0.0019259300000000, 0.0000000000000000, -0.0020496000000000 ] - [ 0.0024404400000000, 0.0000000000000000, 0.0019049400000000 ] - [ 0.0019651400000000, 0.0000000000000000, 0.0019688600000000 ] - [ -0.0085886400000000, 0.0000000000000000, 0.0093613300000000 ] - [ 0.0019361300000000, 0.0000000000000000, 0.0018598900000000 ] - [ 0.0013515700000000, -0.0106547300000000, 0.0052186400000000 ] - [ 0.0026776400000000, -0.0144262200000000, 0.0078161000000000 ] - [ 0.0013245900000000, -0.0124029100000000, 0.0049075000000000 ] - [ 0.0018575700000000, -0.0083922100000000, 0.0056084600000000 ] - [ 0.0026776400000000, 0.0144262200000000, 0.0078161000000000 ] - [ 0.0013515700000000, 0.0106547300000000, 0.0052186400000000 ] - [ 0.0018575700000000, 0.0083922100000000, 0.0056084600000000 ] - [ 0.0013245900000000, 0.0124029100000000, 0.0049075000000000 ] - [ -0.0062279200000000, 0.0010994500000000, 0.0026558200000000 ] - [ -0.0062279200000000, -0.0010994500000000, 0.0026558200000000 ] - [ -0.0047785400000000, -0.0008969500000000, 0.0011446200000000 ] - [ -0.0047785400000000, 0.0008969500000000, 0.0011446200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000005400000000, -0.0000071400000000, 0.0001354700000000 ] - [ 0.0001410400000000, 0.0005355000000000, 0.0005688200000000 ] - [ -0.0000039600000000, -0.0000904600000000, -0.0001520900000000 ] - [ -0.0002921200000000, 0.0007313100000000, -0.0011559900000000 ] - [ 0.0001410400000000, -0.0005355000000000, 0.0005688200000000 ] - [ 0.0000005400000000, 0.0000071400000000, 0.0001354700000000 ] - [ -0.0002921200000000, -0.0007313100000000, -0.0011559900000000 ] - [ -0.0000039600000000, 0.0000904600000000, -0.0001520900000000 ] - [ -0.0020966300000000, 0.0051260200000000, -0.0000838000000000 ] - [ -0.0000399900000000, -0.0001936800000000, -0.0000940900000000 ] - [ -0.0004127300000000, -0.0011544900000000, 0.0014549900000000 ] - [ -0.0000039100000000, 0.0000609800000000, 0.0001543800000000 ] - [ -0.0000399900000000, 0.0001936800000000, -0.0000940900000000 ] - [ -0.0020966300000000, -0.0051260200000000, -0.0000838000000000 ] - [ -0.0000039100000000, -0.0000609800000000, 0.0001543800000000 ] - [ -0.0004127300000000, 0.0011544900000000, 0.0014549900000000 ] - [ -0.0844789000000000, 0.0000000000000000, -0.0739603000000000 ] - [ -0.0022398700000000, 0.0000000000000000, 0.0014226600000000 ] - [ -0.0026717300000000, 0.0000000000000000, 0.0086252000000000 ] - [ -0.0023957800000000, 0.0000000000000000, 0.0019630200000000 ] - [ -0.0015557800000000, 0.0000000000000000, -0.0019531900000000 ] - [ -0.0021290800000000, 0.0000000000000000, -0.0015993600000000 ] - [ 0.0018295500000000, 0.0000000000000000, 0.0060275900000000 ] - [ -0.0024142900000000, 0.0000000000000000, -0.0018178900000000 ] - [ 0.0023172900000000, 0.0001082300000000, 0.0015273500000000 ] - [ 0.0023172900000000, -0.0001082300000000, 0.0015273500000000 ] - [ 0.0022481200000000, -0.0012005400000000, 0.0021137800000000 ] - [ 0.0022481200000000, 0.0012005400000000, 0.0021137800000000 ] - [ 0.0012918800000000, 0.0022151900000000, -0.0001419600000000 ] - [ 0.0012918800000000, -0.0022151900000000, -0.0001419600000000 ] - [ 0.0028860900000000, -0.0019337700000000, -0.0040792900000000 ] - [ 0.0028860900000000, 0.0019337700000000, -0.0040792900000000 ] - [ 0.0059182300000000, 0.0004501200000000, 0.0087394200000000 ] - [ 0.0059182300000000, -0.0004501200000000, 0.0087394200000000 ] - [ 0.0054601700000000, -0.0002734500000000, 0.0118009500000000 ] - [ 0.0054601700000000, 0.0002734500000000, 0.0118009500000000 ] - [ 0.0084970500000000, 0.0017730500000000, -0.0116250400000000 ] - [ 0.0084970500000000, -0.0017730500000000, -0.0116250400000000 ] - [ 0.0063754200000000, -0.0016236000000000, -0.0091880300000000 ] - [ 0.0063754200000000, 0.0016236000000000, -0.0091880300000000 ] - [ -0.0113418800000000, 0.0000000000000000, 0.0097078300000000 ] - [ -0.0064987000000000, 0.0000000000000000, 0.0106119600000000 ] - [ -0.0024974800000000, 0.0000000000000000, 0.0158038800000000 ] - [ -0.0065034800000000, 0.0000000000000000, 0.0107386900000000 ] - [ -0.0012786400000000, 0.0000000000000000, -0.0032866600000000 ] - [ -0.0058626300000000, 0.0000000000000000, -0.0100019600000000 ] - [ 0.0154820800000000, 0.0000000000000000, -0.0513107300000000 ] - [ -0.0064874600000000, 0.0000000000000000, -0.0112394700000000 ] - [ 0.0627164400000000, 0.0000000000000000, 0.1256716400000000 ] - [ 0.0052452900000000, 0.0000000000000000, -0.0015105600000000 ] - [ 0.0059389500000000, 0.0000000000000000, -0.0043985500000000 ] - [ 0.0054000500000000, 0.0000000000000000, -0.0018288000000000 ] - [ 0.0044534900000000, 0.0155582300000000, 0.0016454200000000 ] - [ -0.0012041300000000, 0.0115195600000000, -0.0052693200000000 ] - [ -0.0001768400000000, 0.0116596200000000, -0.0087665300000000 ] - [ -0.0010843000000000, 0.0116161800000000, -0.0054254700000000 ] - [ 0.0044534900000000, -0.0155582300000000, 0.0016454200000000 ] - [ -0.0012041300000000, -0.0115195600000000, -0.0052693200000000 ] - [ -0.0001768400000000, -0.0116596200000000, -0.0087665300000000 ] - [ -0.0010843000000000, -0.0116161800000000, -0.0054254700000000 ] - [ -0.0020176300000000, 0.0000155300000000, -0.0017135100000000 ] - [ -0.0020176300000000, -0.0000155300000000, -0.0017135100000000 ] - [ -0.0015778300000000, 0.0003378500000000, -0.0022984100000000 ] - [ -0.0015778300000000, -0.0003378500000000, -0.0022984100000000 ] - [ -0.0021437000000000, -0.0009572700000000, 0.0035886300000000 ] - [ -0.0021437000000000, 0.0009572700000000, 0.0035886300000000 ] - [ -0.0019744600000000, -0.0001889300000000, 0.0006655000000000 ] - [ -0.0019744600000000, 0.0001889300000000, 0.0006655000000000 ] - [ -0.0026083600000000, -0.0110327400000000, 0.0091205600000000 ] - [ -0.0012401200000000, -0.0112711700000000, 0.0055297700000000 ] - [ -0.0033133000000000, -0.0111222100000000, 0.0026453700000000 ] - [ -0.0012302200000000, -0.0120473300000000, 0.0049829200000000 ] - [ -0.0026083600000000, 0.0110327400000000, 0.0091205600000000 ] - [ -0.0012401200000000, 0.0112711700000000, 0.0055297700000000 ] - [ -0.0033133000000000, 0.0111222100000000, 0.0026453700000000 ] - [ -0.0012302200000000, 0.0120473300000000, 0.0049829200000000 ] - [ 0.0065788800000000, 0.0000000000000000, 0.0029984500000000 ] - [ 0.0053240600000000, 0.0000000000000000, 0.0017656000000000 ] - [ 0.0033121400000000, 0.0000000000000000, -0.0028448700000000 ] - [ 0.0054236700000000, 0.0000000000000000, 0.0016866600000000 ] - [ -0.0056696100000000, 0.0000278500000000, -0.0018361700000000 ] - [ -0.0056696100000000, -0.0000278500000000, -0.0018361700000000 ] - [ -0.0054222700000000, 0.0005649500000000, -0.0018385000000000 ] - [ -0.0054222700000000, -0.0005649500000000, -0.0018385000000000 ] - [ 0.0013626400000000, 0.0114505500000000, -0.0055666000000000 ] - [ 0.0011653300000000, 0.0116314000000000, -0.0053935700000000 ] - [ 0.0017499100000000, 0.0131644400000000, -0.0044535300000000 ] - [ 0.0016059700000000, 0.0112052900000000, -0.0048777000000000 ] - [ 0.0011653300000000, -0.0116314000000000, -0.0053935700000000 ] - [ 0.0013626400000000, -0.0114505500000000, -0.0055666000000000 ] - [ 0.0016059700000000, -0.0112052900000000, -0.0048777000000000 ] - [ 0.0017499100000000, -0.0131644400000000, -0.0044535300000000 ] - [ 0.0091995100000000, 0.0000000000000000, -0.0123848000000000 ] - [ 0.0020045200000000, 0.0000000000000000, -0.0020218200000000 ] - [ -0.0195086600000000, 0.0000000000000000, -0.0202790000000000 ] - [ 0.0019091000000000, 0.0000000000000000, -0.0017994100000000 ] - [ 0.0013844800000000, 0.0000000000000000, 0.0019429600000000 ] - [ 0.0018679700000000, 0.0000000000000000, 0.0018784500000000 ] - [ 0.0123282600000000, 0.0000000000000000, -0.0054572600000000 ] - [ 0.0018983800000000, 0.0000000000000000, 0.0019856500000000 ] - [ 0.0010587300000000, -0.0125719300000000, 0.0053516600000000 ] - [ -0.0002751200000000, -0.0087664800000000, 0.0027411900000000 ] - [ 0.0010885800000000, -0.0108187600000000, 0.0056537700000000 ] - [ 0.0005544200000000, -0.0148304700000000, 0.0049599400000000 ] - [ -0.0002751200000000, 0.0087664800000000, 0.0027411900000000 ] - [ 0.0010587300000000, 0.0125719300000000, 0.0053516600000000 ] - [ 0.0005544200000000, 0.0148304700000000, 0.0049599400000000 ] - [ 0.0010885800000000, 0.0108187600000000, 0.0056537700000000 ] - [ -0.0044627300000000, -0.0011015200000000, 0.0007566800000000 ] - [ -0.0044627300000000, 0.0011015200000000, 0.0007566800000000 ] - [ -0.0059143900000000, 0.0008955900000000, 0.0022552400000000 ] - [ -0.0059143900000000, -0.0008955900000000, 0.0022552400000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003019500000000, 0.0000916500000000, 0.0001663800000000 ] - [ -0.0008136900000000, 0.0000027400000000, 0.0004743400000000 ] - [ -0.0001759800000000, -0.0000259200000000, -0.0001433200000000 ] - [ -0.0017470900000000, -0.0001622300000000, -0.0007020700000000 ] - [ -0.0009923300000000, -0.0000812400000000, 0.0007997300000000 ] - [ -0.0002984000000000, -0.0000207500000000, -0.0000108300000000 ] - [ -0.0006582200000000, 0.0002551800000000, -0.0006660900000000 ] - [ -0.0006037300000000, -0.0001937200000000, 0.0000357700000000 ] - [ 0.0013872400000000, -0.0021157400000000, -0.0015510000000000 ] - [ 0.0006753600000000, 0.0007611400000000, -0.0001021800000000 ] - [ -0.0001430600000000, -0.0009687000000000, 0.0010125400000000 ] - [ 0.0002612700000000, 0.0002521900000000, 0.0000746700000000 ] - [ 0.0002600700000000, -0.0001647000000000, -0.0001094200000000 ] - [ 0.0020501000000000, 0.0024892800000000, -0.0041621600000000 ] - [ 0.0002197500000000, -0.0002017100000000, 0.0001229900000000 ] - [ 0.0000539600000000, 0.0007993400000000, 0.0009594300000000 ] - [ 0.0673592600000000, 0.0500031800000000, -0.0272488300000000 ] - [ -0.0006484200000000, -0.0011818700000000, 0.0008119800000000 ] - [ -0.0009781500000000, 0.0000829000000000, 0.0020706000000000 ] - [ -0.0016137300000000, 0.0002638600000000, 0.0016771700000000 ] - [ -0.0084290700000000, -0.0005240500000000, -0.0020258700000000 ] - [ -0.0032174500000000, 0.0001479900000000, -0.0018848700000000 ] - [ -0.0028645600000000, 0.0000345800000000, 0.0000779600000000 ] - [ -0.0030652500000000, -0.0000507200000000, -0.0018819300000000 ] - [ -0.0008298100000000, 0.0028059300000000, -0.0009278600000000 ] - [ -0.0004123700000000, -0.0021500300000000, 0.0024172600000000 ] - [ 0.0018836100000000, -0.0002214800000000, 0.0022099200000000 ] - [ 0.0001700300000000, 0.0004130000000000, 0.0011321100000000 ] - [ 0.0031499600000000, -0.0006550300000000, -0.0016734600000000 ] - [ 0.0024994900000000, 0.0010015900000000, -0.0025202200000000 ] - [ 0.0028156000000000, -0.0016655900000000, -0.0015644400000000 ] - [ 0.0028857600000000, 0.0024592200000000, 0.0026614300000000 ] - [ 0.0077803000000000, -0.0012566900000000, 0.0099047200000000 ] - [ 0.0153668800000000, 0.0045210500000000, 0.0108270300000000 ] - [ 0.0089560300000000, 0.0011341200000000, 0.0128662800000000 ] - [ 0.0091315300000000, -0.0005265700000000, 0.0111312300000000 ] - [ 0.0046685300000000, -0.0013112400000000, -0.0114851400000000 ] - [ 0.0027902700000000, 0.0012845900000000, -0.0120182000000000 ] - [ 0.0054566000000000, -0.0011104000000000, -0.0099641200000000 ] - [ 0.0046170800000000, 0.0010980200000000, -0.0101969400000000 ] - [ 0.0099831900000000, 0.0027683900000000, 0.0033959400000000 ] - [ -0.0066394100000000, -0.0004077800000000, 0.0109078200000000 ] - [ -0.0022628900000000, 0.0016308600000000, 0.0112400600000000 ] - [ -0.0060971800000000, -0.0011360800000000, 0.0103138800000000 ] - [ -0.0081630300000000, -0.0005403500000000, -0.0109995700000000 ] - [ -0.0064306100000000, 0.0003610700000000, -0.0106612400000000 ] - [ -0.0178010800000000, 0.0006261500000000, -0.0043280300000000 ] - [ -0.0065757200000000, 0.0004359900000000, -0.0107775300000000 ] - [ 0.0353316900000000, 0.0208447300000000, -0.0074460500000000 ] - [ 0.0044954300000000, 0.0000355400000000, -0.0017020600000000 ] - [ 0.0054970200000000, -0.0000280500000000, -0.0027336000000000 ] - [ 0.0049377600000000, -0.0000848400000000, -0.0018232300000000 ] - [ -0.1146921100000000, -0.0688414600000000, 0.0400826100000000 ] - [ -0.0015413500000000, 0.0129763100000000, -0.0048250400000000 ] - [ -0.0020424900000000, 0.0111319900000000, -0.0056859300000000 ] - [ -0.0016643700000000, 0.0111609900000000, -0.0052601900000000 ] - [ -0.0115828600000000, -0.0102373100000000, -0.0049817700000000 ] - [ -0.0027599300000000, -0.0078926200000000, -0.0070694300000000 ] - [ -0.0025169900000000, -0.0108615800000000, -0.0057758700000000 ] - [ -0.0015195700000000, -0.0115773600000000, -0.0052668600000000 ] - [ -0.0016636000000000, -0.0005038300000000, -0.0008812700000000 ] - [ -0.0016794600000000, 0.0009202400000000, -0.0017905700000000 ] - [ -0.0015578700000000, -0.0000671300000000, -0.0025896100000000 ] - [ -0.0015914400000000, 0.0000645900000000, -0.0011336400000000 ] - [ -0.0019061400000000, 0.0010905700000000, 0.0021767500000000 ] - [ 0.0017536300000000, -0.0044981600000000, 0.0010615200000000 ] - [ -0.0022785600000000, 0.0002734800000000, 0.0017779300000000 ] - [ -0.0020004600000000, -0.0002580600000000, 0.0022977500000000 ] - [ 0.0023001900000000, -0.0115449900000000, 0.0064978800000000 ] - [ -0.0006291900000000, -0.0121104200000000, 0.0052651200000000 ] - [ -0.0007966000000000, -0.0113305700000000, 0.0050682600000000 ] - [ -0.0008150700000000, -0.0120462700000000, 0.0052325300000000 ] - [ 0.0014149500000000, 0.0117606900000000, 0.0062881300000000 ] - [ -0.0007845800000000, 0.0117240700000000, 0.0054227900000000 ] - [ -0.0007676000000000, 0.0115110900000000, 0.0050341600000000 ] - [ -0.0008421900000000, 0.0119068900000000, 0.0052661700000000 ] - [ 0.0110871200000000, -0.0015221200000000, 0.0002852300000000 ] - [ 0.0059895300000000, 0.0001207700000000, 0.0016680400000000 ] - [ 0.0054506900000000, 0.0000347900000000, -0.0004082800000000 ] - [ 0.0058406600000000, 0.0000629300000000, 0.0016758300000000 ] - [ -0.0033655800000000, -0.0004521200000000, -0.0012949000000000 ] - [ -0.0032203700000000, 0.0002155200000000, -0.0011541100000000 ] - [ -0.0048545900000000, 0.0001859200000000, -0.0017420000000000 ] - [ -0.0037550400000000, -0.0002234700000000, -0.0015414400000000 ] - [ 0.0039653500000000, 0.0007260200000000, -0.0072295000000000 ] - [ 0.0013047600000000, 0.0121830600000000, -0.0058506300000000 ] - [ 0.0013055000000000, 0.0120111400000000, -0.0050285500000000 ] - [ 0.0039507600000000, 0.0130050200000000, -0.0024975500000000 ] - [ 0.0010968100000000, -0.0137185300000000, -0.0052863700000000 ] - [ 0.0025161900000000, -0.0091380500000000, -0.0071400600000000 ] - [ 0.0010906400000000, -0.0112032200000000, -0.0056416700000000 ] - [ 0.0025138200000000, -0.0106471400000000, -0.0029193600000000 ] - [ -0.0022426400000000, 0.0022560400000000, 0.0012219500000000 ] - [ 0.0014576600000000, -0.0000449400000000, -0.0021602000000000 ] - [ -0.0021124400000000, 0.0069305500000000, -0.0115598900000000 ] - [ 0.0014328800000000, 0.0001552800000000, -0.0017252400000000 ] - [ 0.0048086800000000, 0.0001872500000000, 0.0013651700000000 ] - [ 0.0023563800000000, -0.0000875800000000, 0.0019011500000000 ] - [ 0.0055936600000000, -0.0000537200000000, 0.0004627600000000 ] - [ 0.0023221500000000, 0.0001298000000000, 0.0019056800000000 ] - [ 0.0010507400000000, -0.0113490300000000, 0.0053435100000000 ] - [ 0.0021698200000000, -0.0122712900000000, 0.0065021500000000 ] - [ 0.0012571800000000, -0.0109539100000000, 0.0051577400000000 ] - [ 0.0013091200000000, -0.0135051200000000, 0.0039837600000000 ] - [ 0.0012776900000000, 0.0124436600000000, 0.0058284400000000 ] - [ 0.0012784000000000, 0.0109071500000000, 0.0055829900000000 ] - [ 0.0014573600000000, 0.0133932300000000, 0.0045288800000000 ] - [ 0.0014504300000000, 0.0106288200000000, 0.0043564000000000 ] - [ -0.0062953400000000, 0.0002303500000000, 0.0018510500000000 ] - [ -0.0065842200000000, -0.0011688600000000, 0.0031820100000000 ] - [ -0.0060713800000000, 0.0006140000000000, 0.0018199100000000 ] - [ -0.0095893300000000, -0.0026521600000000, 0.0023646900000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003034400000000, -0.0000917900000000, -0.0001659700000000 ] - [ 0.0008131000000000, -0.0000041100000000, -0.0004717800000000 ] - [ 0.0001791500000000, 0.0000259300000000, 0.0001422800000000 ] - [ 0.0017386600000000, 0.0001554000000000, 0.0006950400000000 ] - [ 0.0009927600000000, 0.0000853600000000, -0.0007980700000000 ] - [ 0.0002991100000000, 0.0000184100000000, 0.0000122800000000 ] - [ 0.0006619400000000, -0.0002462500000000, 0.0006608200000000 ] - [ 0.0006088400000000, 0.0001920000000000, -0.0000396300000000 ] - [ -0.0014075100000000, 0.0021219900000000, 0.0015478100000000 ] - [ -0.0006801900000000, -0.0007649800000000, 0.0001025600000000 ] - [ 0.0001380500000000, 0.0009610800000000, -0.0010040300000000 ] - [ -0.0002628700000000, -0.0002548700000000, -0.0000745600000000 ] - [ -0.0002628400000000, 0.0001649500000000, 0.0001083400000000 ] - [ -0.0023955400000000, -0.0024106200000000, 0.0039205200000000 ] - [ -0.0002216700000000, 0.0002012300000000, -0.0001215500000000 ] - [ -0.0000587600000000, -0.0007915100000000, -0.0009577200000000 ] - [ -0.0726564400000000, -0.0524471300000000, 0.0319641200000000 ] - [ -0.0039153700000000, 0.0011843900000000, 0.0025984500000000 ] - [ -0.0035667300000000, -0.0000776900000000, 0.0013300400000000 ] - [ -0.0029397700000000, -0.0002657800000000, 0.0017232600000000 ] - [ 0.0038629900000000, 0.0005159400000000, -0.0013557200000000 ] - [ -0.0013270300000000, -0.0001502700000000, -0.0015156400000000 ] - [ -0.0016813500000000, -0.0000324200000000, -0.0034890700000000 ] - [ -0.0014779800000000, 0.0000485800000000, -0.0015162700000000 ] - [ 0.0053902200000000, -0.0028060200000000, 0.0043278400000000 ] - [ 0.0049590200000000, 0.0021343500000000, 0.0009866300000000 ] - [ 0.0026768300000000, 0.0002293600000000, 0.0011950200000000 ] - [ 0.0043939800000000, -0.0004463000000000, 0.0022772400000000 ] - [ 0.0013930700000000, 0.0006582500000000, -0.0017259300000000 ] - [ 0.0020422900000000, -0.0010081400000000, -0.0008768100000000 ] - [ 0.0017183700000000, 0.0016703600000000, -0.0018368200000000 ] - [ 0.0016683800000000, -0.0024780900000000, -0.0060802900000000 ] - [ 0.0049376300000000, 0.0012112800000000, 0.0113817100000000 ] - [ -0.0026727500000000, -0.0045030100000000, 0.0104290600000000 ] - [ 0.0037409400000000, -0.0011281300000000, 0.0083962400000000 ] - [ 0.0035709100000000, 0.0005181600000000, 0.0101362800000000 ] - [ 0.0080283900000000, 0.0013276300000000, -0.0097752200000000 ] - [ 0.0099176400000000, -0.0012967900000000, -0.0092370200000000 ] - [ 0.0072406900000000, 0.0011174500000000, -0.0112980400000000 ] - [ 0.0080851600000000, -0.0011064300000000, -0.0110688000000000 ] - [ -0.0223278600000000, -0.0030399300000000, 0.0174205300000000 ] - [ -0.0060490400000000, 0.0004056600000000, 0.0103455500000000 ] - [ -0.0103986600000000, -0.0016259300000000, 0.0100391100000000 ] - [ -0.0066077900000000, 0.0011407000000000, 0.0109584200000000 ] - [ -0.0045406700000000, 0.0005455100000000, -0.0102511200000000 ] - [ -0.0062657600000000, -0.0003642000000000, -0.0106006200000000 ] - [ 0.0051282000000000, -0.0006319500000000, -0.0169740800000000 ] - [ -0.0061229500000000, -0.0004430400000000, -0.0104856700000000 ] - [ -0.0250870100000000, -0.0212107300000000, 0.0040498600000000 ] - [ 0.0062176300000000, -0.0000341200000000, -0.0017045500000000 ] - [ 0.0052174900000000, 0.0000260800000000, -0.0006817300000000 ] - [ 0.0057672300000000, 0.0000856300000000, -0.0015840000000000 ] - [ 0.1133182100000000, 0.0948877800000000, -0.0512501100000000 ] - [ -0.0008626300000000, 0.0102517100000000, -0.0057351000000000 ] - [ -0.0003698100000000, 0.0120858200000000, -0.0048860400000000 ] - [ -0.0007413900000000, 0.0120596500000000, -0.0053116500000000 ] - [ 0.0091760400000000, -0.0127416500000000, -0.0055707400000000 ] - [ 0.0003714900000000, -0.0153464000000000, -0.0034965700000000 ] - [ 0.0001040800000000, -0.0123637900000000, -0.0047957000000000 ] - [ -0.0008856000000000, -0.0116415400000000, -0.0053056700000000 ] - [ -0.0021821000000000, 0.0004993100000000, -0.0029555500000000 ] - [ -0.0021788300000000, -0.0008871500000000, -0.0020305700000000 ] - [ -0.0022806500000000, 0.0000650000000000, -0.0012560100000000 ] - [ -0.0022463500000000, -0.0000559200000000, -0.0027127800000000 ] - [ -0.0019193000000000, -0.0010938200000000, 0.0016682700000000 ] - [ -0.0056175000000000, 0.0045391500000000, 0.0027785000000000 ] - [ -0.0015545900000000, -0.0002739100000000, 0.0020647200000000 ] - [ -0.0018329400000000, 0.0002594100000000, 0.0015468800000000 ] - [ -0.0047069800000000, -0.0116923300000000, 0.0040679000000000 ] - [ -0.0017816300000000, -0.0111034700000000, 0.0053048300000000 ] - [ -0.0016120900000000, -0.0118977700000000, 0.0055014600000000 ] - [ -0.0015970600000000, -0.0111696600000000, 0.0053352300000000 ] - [ -0.0038196000000000, 0.0114687200000000, 0.0042805400000000 ] - [ -0.0016272300000000, 0.0114963200000000, 0.0051459800000000 ] - [ -0.0016420700000000, 0.0117108400000000, 0.0055349400000000 ] - [ -0.0015675100000000, 0.0113155300000000, 0.0053016900000000 ] - [ -0.0003106700000000, 0.0014699900000000, 0.0030782400000000 ] - [ 0.0047108100000000, -0.0001196100000000, 0.0017400700000000 ] - [ 0.0052469800000000, -0.0000356700000000, 0.0038110300000000 ] - [ 0.0048586400000000, -0.0000628500000000, 0.0017287100000000 ] - [ -0.0073411400000000, 0.0004507600000000, -0.0021100600000000 ] - [ -0.0074862500000000, -0.0002139300000000, -0.0022530900000000 ] - [ -0.0058538400000000, -0.0001885200000000, -0.0016651200000000 ] - [ -0.0069542900000000, 0.0002290400000000, -0.0018650300000000 ] - [ -0.0015516300000000, 0.0224648800000000, -0.0033430900000000 ] - [ 0.0010978700000000, 0.0110472300000000, -0.0047184400000000 ] - [ 0.0010965300000000, 0.0112035900000000, -0.0055455600000000 ] - [ -0.0015675400000000, 0.0102035500000000, -0.0081144800000000 ] - [ 0.0013096700000000, -0.0095061600000000, -0.0052798400000000 ] - [ -0.0000954300000000, -0.0140812700000000, -0.0034567700000000 ] - [ 0.0013043300000000, -0.0120119300000000, -0.0049428400000000 ] - [ -0.0000970700000000, -0.0125433800000000, -0.0076216000000000 ] - [ 0.0060657800000000, -0.0022490500000000, -0.0050506000000000 ] - [ 0.0023807400000000, 0.0000459000000000, -0.0016817200000000 ] - [ 0.0060402700000000, -0.0069206100000000, 0.0076938200000000 ] - [ 0.0024067800000000, -0.0001543000000000, -0.0021219900000000 ] - [ -0.0009649600000000, -0.0001876900000000, 0.0024648400000000 ] - [ 0.0014776600000000, 0.0000889900000000, 0.0019438600000000 ] - [ -0.0017742600000000, 0.0000515500000000, 0.0033873200000000 ] - [ 0.0015104600000000, -0.0001296700000000, 0.0019363400000000 ] - [ 0.0013609200000000, -0.0118754600000000, 0.0052245700000000 ] - [ 0.0002341500000000, -0.0109461800000000, 0.0040594900000000 ] - [ 0.0011558400000000, -0.0122664400000000, 0.0054089300000000 ] - [ 0.0011013100000000, -0.0097057000000000, 0.0065915100000000 ] - [ 0.0011329900000000, 0.0107724800000000, 0.0047378500000000 ] - [ 0.0011332500000000, 0.0123188700000000, 0.0049816500000000 ] - [ 0.0009613200000000, 0.0098160100000000, 0.0060447100000000 ] - [ 0.0009569100000000, 0.0126007600000000, 0.0062157200000000 ] - [ -0.0044054200000000, -0.0002296100000000, 0.0015598700000000 ] - [ -0.0041125600000000, 0.0011658300000000, 0.0002315200000000 ] - [ -0.0046214200000000, -0.0006122000000000, 0.0015847600000000 ] - [ -0.0011163200000000, 0.0026535400000000, 0.0010627200000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000752000000000, -0.0009053900000000, -0.0001551400000000 ] - [ -0.0002093200000000, 0.0015227400000000, -0.0001135800000000 ] - [ 0.0003428500000000, -0.0010439400000000, -0.0000550600000000 ] - [ -0.0008867300000000, 0.0020010800000000, 0.0002204200000000 ] - [ 0.0006074900000000, -0.0000195500000000, -0.0004499200000000 ] - [ -0.0002646500000000, -0.0004648700000000, -0.0001447500000000 ] - [ 0.0004529900000000, -0.0001631100000000, 0.0003007800000000 ] - [ -0.0016101900000000, -0.0009684600000000, 0.0005743100000000 ] - [ -0.0024286700000000, -0.0011469000000000, -0.0022451900000000 ] - [ 0.0008871500000000, -0.0005847200000000, 0.0007555400000000 ] - [ -0.0004188000000000, -0.0007872300000000, 0.0009284000000000 ] - [ 0.0004981300000000, -0.0009064500000000, -0.0007498800000000 ] - [ 0.0000134400000000, -0.0011315400000000, -0.0000018000000000 ] - [ 0.0010665100000000, 0.0063206100000000, 0.0000464900000000 ] - [ 0.0000713700000000, -0.0010604700000000, 0.0001375000000000 ] - [ -0.0000441000000000, 0.0026205700000000, -0.0001890700000000 ] - [ 0.0536310900000000, 0.1260176600000000, -0.0433461200000000 ] - [ -0.0002805100000000, -0.0062412300000000, 0.0002043000000000 ] - [ -0.0017044500000000, 0.0016360400000000, -0.0005607900000000 ] - [ -0.0020396000000000, -0.0012789100000000, 0.0020948700000000 ] - [ -0.0006568700000000, 0.0016938600000000, -0.0017090600000000 ] - [ -0.0030236100000000, -0.0014713500000000, -0.0015403600000000 ] - [ -0.0013064100000000, 0.0013386700000000, -0.0008646900000000 ] - [ -0.0033211500000000, -0.0015096600000000, -0.0022866200000000 ] - [ 0.0037872800000000, -0.0032959500000000, 0.0015714700000000 ] - [ 0.0026954500000000, 0.0001916600000000, 0.0067277700000000 ] - [ 0.0031925500000000, -0.0003687000000000, 0.0018571000000000 ] - [ -0.0023980000000000, 0.0063178600000000, -0.0008282900000000 ] - [ 0.0013001800000000, -0.0011133500000000, -0.0019107200000000 ] - [ 0.0048140600000000, 0.0010564600000000, -0.0014249500000000 ] - [ 0.0003800000000000, -0.0020406600000000, -0.0007730900000000 ] - [ 0.0084389300000000, 0.0010093200000000, -0.0030409700000000 ] - [ 0.0104092500000000, -0.0129001300000000, 0.0159900400000000 ] - [ 0.0058267400000000, 0.0123678100000000, 0.0106252700000000 ] - [ 0.0053592600000000, -0.0037224200000000, 0.0089198600000000 ] - [ 0.0064445500000000, 0.0021498000000000, 0.0110571900000000 ] - [ 0.0060960200000000, -0.0022733100000000, -0.0109996700000000 ] - [ 0.0068987800000000, 0.0021401000000000, -0.0094414300000000 ] - [ 0.0060957900000000, -0.0018854700000000, -0.0101352500000000 ] - [ 0.0055998200000000, 0.0017789500000000, -0.0116154200000000 ] - [ -0.0046571900000000, 0.0205909200000000, 0.0124352000000000 ] - [ -0.0083638900000000, -0.0059071100000000, 0.0128779200000000 ] - [ -0.0020117500000000, 0.0055918000000000, 0.0131227800000000 ] - [ -0.0053093500000000, -0.0084972300000000, 0.0086457600000000 ] - [ -0.0071633200000000, 0.0023832400000000, -0.0112888800000000 ] - [ -0.0062494200000000, -0.0022528700000000, -0.0106892400000000 ] - [ -0.0123273300000000, 0.0034201300000000, -0.0071774700000000 ] - [ -0.0058433100000000, -0.0028281600000000, -0.0107887500000000 ] - [ 0.0230915500000000, 0.0014538200000000, -0.0056852600000000 ] - [ 0.0039264900000000, 0.0016085800000000, -0.0016108200000000 ] - [ 0.0059464600000000, -0.0006508300000000, -0.0017440100000000 ] - [ 0.0050654800000000, 0.0005905400000000, -0.0017083300000000 ] - [ -0.0811758900000000, -0.2091047000000000, 0.0343938500000000 ] - [ 0.0001537700000000, 0.0182756000000000, -0.0038146700000000 ] - [ -0.0016826300000000, 0.0087022700000000, -0.0053972200000000 ] - [ -0.0016546400000000, 0.0143082300000000, -0.0041012100000000 ] - [ -0.0024553800000000, 0.0368312900000000, -0.0050718200000000 ] - [ -0.0049428000000000, 0.0011248100000000, -0.0109456900000000 ] - [ -0.0019625400000000, -0.0118574700000000, -0.0047299300000000 ] - [ -0.0012404400000000, -0.0104848200000000, -0.0050271500000000 ] - [ -0.0032543100000000, 0.0008130400000000, -0.0014027500000000 ] - [ 0.0030809300000000, -0.0014841600000000, -0.0064634300000000 ] - [ -0.0022591700000000, 0.0004247100000000, -0.0020889300000000 ] - [ -0.0011740500000000, -0.0013586200000000, 0.0003070200000000 ] - [ -0.0005210600000000, 0.0016150500000000, 0.0018291100000000 ] - [ -0.0072178600000000, 0.0014804900000000, 0.0020540100000000 ] - [ -0.0016258600000000, 0.0005172700000000, 0.0020221700000000 ] - [ -0.0024643100000000, -0.0005505400000000, 0.0019378900000000 ] - [ -0.0012797600000000, -0.0116278100000000, 0.0052808300000000 ] - [ -0.0006989700000000, -0.0106815900000000, 0.0052881500000000 ] - [ -0.0014892700000000, -0.0118700100000000, 0.0052236600000000 ] - [ -0.0007612000000000, -0.0108944600000000, 0.0055713700000000 ] - [ -0.0010627800000000, 0.0087880800000000, 0.0057808400000000 ] - [ -0.0010871000000000, 0.0134801100000000, 0.0048839000000000 ] - [ -0.0013051500000000, 0.0095126100000000, 0.0056036900000000 ] - [ -0.0009074500000000, 0.0132658600000000, 0.0051703900000000 ] - [ 0.0030553400000000, -0.0018205800000000, 0.0011069700000000 ] - [ 0.0059249100000000, 0.0012435100000000, 0.0013623500000000 ] - [ 0.0041515100000000, -0.0008831500000000, 0.0012060600000000 ] - [ 0.0060648800000000, 0.0010435100000000, 0.0021454600000000 ] - [ -0.0060197500000000, 0.0008136900000000, -0.0013008700000000 ] - [ -0.0051118000000000, -0.0002627500000000, -0.0032689400000000 ] - [ -0.0058537200000000, 0.0004024400000000, -0.0017243000000000 ] - [ -0.0027068800000000, -0.0012279000000000, -0.0015360000000000 ] - [ -0.0002099900000000, 0.0179739300000000, -0.0035410700000000 ] - [ 0.0007995600000000, 0.0117073200000000, -0.0062435800000000 ] - [ 0.0006427100000000, 0.0117235400000000, -0.0064191300000000 ] - [ 0.0121465800000000, 0.0179613600000000, 0.0084912900000000 ] - [ 0.0016100200000000, -0.0076181200000000, -0.0055332700000000 ] - [ 0.0021519400000000, -0.0167973200000000, -0.0075942300000000 ] - [ -0.0008886800000000, -0.0076385500000000, -0.0089891100000000 ] - [ 0.0036842800000000, -0.0168185500000000, -0.0015292700000000 ] - [ 0.0029146400000000, -0.0013379200000000, 0.0017762400000000 ] - [ 0.0016633600000000, 0.0009464900000000, -0.0023832200000000 ] - [ 0.0055515900000000, -0.0004536400000000, -0.0116897000000000 ] - [ 0.0013457600000000, 0.0016044300000000, -0.0014344900000000 ] - [ 0.0007344900000000, -0.0007690900000000, 0.0021537400000000 ] - [ 0.0021661300000000, 0.0006325100000000, 0.0017922100000000 ] - [ 0.0035418300000000, -0.0008367400000000, 0.0009254300000000 ] - [ 0.0023981700000000, 0.0011607200000000, 0.0020601300000000 ] - [ 0.0014685400000000, -0.0099621100000000, 0.0056206600000000 ] - [ 0.0005472800000000, -0.0138036800000000, 0.0047790500000000 ] - [ 0.0018584500000000, -0.0095406400000000, 0.0052255300000000 ] - [ -0.0007014700000000, -0.0152771100000000, 0.0054103800000000 ] - [ 0.0019116900000000, 0.0120174100000000, 0.0056957700000000 ] - [ 0.0003679800000000, 0.0120074700000000, 0.0050816400000000 ] - [ 0.0021919200000000, 0.0124028100000000, 0.0047909300000000 ] - [ -0.0005910700000000, 0.0123913200000000, 0.0060646500000000 ] - [ -0.0047519000000000, 0.0011818000000000, 0.0026594700000000 ] - [ -0.0070530000000000, 0.0008464800000000, -0.0011337700000000 ] - [ -0.0037508800000000, 0.0009324100000000, 0.0009149500000000 ] - [ -0.0127627200000000, -0.0015527700000000, 0.0049355800000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000755000000000, 0.0008987900000000, 0.0001519300000000 ] - [ 0.0002100400000000, -0.0015121500000000, 0.0001099000000000 ] - [ -0.0003469800000000, 0.0010391200000000, 0.0000567700000000 ] - [ 0.0008894200000000, -0.0019820600000000, -0.0002138800000000 ] - [ -0.0006016000000000, 0.0000155500000000, 0.0004438000000000 ] - [ 0.0002621400000000, 0.0004656400000000, 0.0001418200000000 ] - [ -0.0004551100000000, 0.0001526300000000, -0.0002955700000000 ] - [ 0.0015940000000000, 0.0009641300000000, -0.0005681200000000 ] - [ 0.0024437300000000, 0.0011251600000000, 0.0022509100000000 ] - [ -0.0008811400000000, 0.0005867600000000, -0.0007502200000000 ] - [ 0.0004126300000000, 0.0007681700000000, -0.0009204900000000 ] - [ -0.0004926800000000, 0.0009022300000000, 0.0007433300000000 ] - [ -0.0000099200000000, 0.0011258600000000, 0.0000046500000000 ] - [ -0.0011266500000000, -0.0062686100000000, -0.0000860000000000 ] - [ -0.0000686300000000, 0.0010562900000000, -0.0001398700000000 ] - [ 0.0000418500000000, -0.0025991000000000, 0.0001906800000000 ] - [ -0.0627168500000000, -0.1314729300000000, 0.0504038000000000 ] - [ -0.0042524600000000, 0.0062228600000000, 0.0031967200000000 ] - [ -0.0028384800000000, -0.0016205800000000, 0.0039147500000000 ] - [ -0.0025056500000000, 0.0012734800000000, 0.0013102900000000 ] - [ -0.0038602700000000, -0.0016830800000000, -0.0017004400000000 ] - [ -0.0015358900000000, 0.0014654500000000, -0.0018598200000000 ] - [ -0.0032334200000000, -0.0013329700000000, -0.0025313000000000 ] - [ -0.0012455700000000, 0.0015013900000000, -0.0011240100000000 ] - [ 0.0007855500000000, 0.0032560500000000, 0.0018679100000000 ] - [ 0.0018656400000000, -0.0001666100000000, -0.0032862800000000 ] - [ 0.0013432800000000, 0.0003462000000000, 0.0015335800000000 ] - [ 0.0069122400000000, -0.0062434800000000, 0.0042085500000000 ] - [ 0.0032520000000000, 0.0010994800000000, -0.0014928400000000 ] - [ -0.0002570600000000, -0.0010372800000000, -0.0019862700000000 ] - [ 0.0041814500000000, 0.0020230300000000, -0.0026281300000000 ] - [ -0.0038497100000000, -0.0009888200000000, -0.0003519200000000 ] - [ 0.0022423200000000, 0.0129463300000000, 0.0052251100000000 ] - [ 0.0071637300000000, -0.0112659000000000, 0.0110701900000000 ] - [ 0.0073190800000000, 0.0036746600000000, 0.0123234800000000 ] - [ 0.0062571500000000, -0.0021116500000000, 0.0101920100000000 ] - [ 0.0066010300000000, 0.0022454100000000, -0.0102593000000000 ] - [ 0.0057893100000000, -0.0021115600000000, -0.0118102700000000 ] - [ 0.0065937200000000, 0.0018630900000000, -0.0111302800000000 ] - [ 0.0070843500000000, -0.0017569600000000, -0.0096562200000000 ] - [ -0.0076228900000000, -0.0209778400000000, 0.0083764900000000 ] - [ -0.0043495900000000, 0.0058813500000000, 0.0084101500000000 ] - [ -0.0106270300000000, -0.0055843500000000, 0.0081683400000000 ] - [ -0.0073620000000000, 0.0084474200000000, 0.0125883600000000 ] - [ -0.0055483800000000, -0.0023774200000000, -0.0099850000000000 ] - [ -0.0064459500000000, 0.0022453100000000, -0.0105772000000000 ] - [ -0.0004266700000000, -0.0034003600000000, -0.0140464300000000 ] - [ -0.0068495800000000, 0.0028175500000000, -0.0104735600000000 ] - [ -0.0123486200000000, -0.0013280900000000, 0.0022702100000000 ] - [ 0.0067576900000000, -0.0016044200000000, -0.0017981600000000 ] - [ 0.0047599700000000, 0.0006469200000000, -0.0016595400000000 ] - [ 0.0056280700000000, -0.0005876800000000, -0.0016969800000000 ] - [ 0.0826135400000000, 0.2376502800000000, -0.0487208500000000 ] - [ -0.0025688800000000, 0.0049494700000000, -0.0067649100000000 ] - [ -0.0007326400000000, 0.0144995100000000, -0.0051661200000000 ] - [ -0.0007576600000000, 0.0089376100000000, -0.0064526300000000 ] - [ 0.0000509900000000, -0.0611517000000000, -0.0054508000000000 ] - [ 0.0025060000000000, -0.0242899800000000, 0.0003124700000000 ] - [ -0.0004579400000000, -0.0113520100000000, -0.0058294900000000 ] - [ -0.0011729200000000, -0.0127356800000000, -0.0055303400000000 ] - [ -0.0005713200000000, -0.0008003700000000, -0.0024613300000000 ] - [ -0.0068750000000000, 0.0014663500000000, 0.0025836600000000 ] - [ -0.0015762700000000, -0.0004159200000000, -0.0017445700000000 ] - [ -0.0026589300000000, 0.0013389600000000, -0.0041330400000000 ] - [ -0.0033279800000000, -0.0016066100000000, 0.0020166100000000 ] - [ 0.0033318600000000, -0.0014780500000000, 0.0017836600000000 ] - [ -0.0022081600000000, -0.0005099600000000, 0.0018234100000000 ] - [ -0.0013729100000000, 0.0005430600000000, 0.0019133700000000 ] - [ -0.0011342000000000, -0.0115828000000000, 0.0052875500000000 ] - [ -0.0017044300000000, -0.0125388200000000, 0.0052773100000000 ] - [ -0.0009208300000000, -0.0113449400000000, 0.0053475300000000 ] - [ -0.0016399600000000, -0.0123296700000000, 0.0050003900000000 ] - [ -0.0013500700000000, 0.0144093600000000, 0.0047894400000000 ] - [ -0.0013168400000000, 0.0097547300000000, 0.0056807600000000 ] - [ -0.0011037800000000, 0.0136932300000000, 0.0049686100000000 ] - [ -0.0014956500000000, 0.0099653500000000, 0.0053988700000000 ] - [ 0.0075943700000000, 0.0018233700000000, 0.0022916800000000 ] - [ 0.0047795700000000, -0.0012374100000000, 0.0020386700000000 ] - [ 0.0065317200000000, 0.0008788000000000, 0.0021952100000000 ] - [ 0.0046431300000000, -0.0010368900000000, 0.0012704300000000 ] - [ -0.0046869800000000, -0.0008039200000000, -0.0021117700000000 ] - [ -0.0055861000000000, 0.0002561000000000, -0.0001497700000000 ] - [ -0.0048346700000000, -0.0003947700000000, -0.0016813100000000 ] - [ -0.0079672400000000, 0.0012112000000000, -0.0018699000000000 ] - [ 0.0025927000000000, 0.0053614100000000, -0.0070068900000000 ] - [ 0.0016058300000000, 0.0115021500000000, -0.0043309100000000 ] - [ 0.0017744800000000, 0.0115184200000000, -0.0041364400000000 ] - [ -0.0095947900000000, 0.0053481700000000, -0.0188845700000000 ] - [ 0.0008005500000000, -0.0155632600000000, -0.0050426400000000 ] - [ 0.0002562400000000, -0.0064602800000000, -0.0029885000000000 ] - [ 0.0033244400000000, -0.0155835400000000, -0.0015510400000000 ] - [ -0.0012584600000000, -0.0064819900000000, -0.0090166800000000 ] - [ 0.0009389100000000, 0.0013672900000000, -0.0055757900000000 ] - [ 0.0021683700000000, -0.0009433200000000, -0.0014648000000000 ] - [ -0.0017222000000000, 0.0005561900000000, 0.0077828700000000 ] - [ 0.0024799300000000, -0.0015977700000000, -0.0024109600000000 ] - [ 0.0030898500000000, 0.0007644300000000, 0.0016946600000000 ] - [ 0.0016719200000000, -0.0006291300000000, 0.0020518500000000 ] - [ 0.0003061900000000, 0.0008340500000000, 0.0029085800000000 ] - [ 0.0014468800000000, -0.0011545100000000, 0.0017863500000000 ] - [ 0.0009387900000000, -0.0132456800000000, 0.0049492900000000 ] - [ 0.0018702200000000, -0.0094382000000000, 0.0057922300000000 ] - [ 0.0005466800000000, -0.0136689600000000, 0.0053456600000000 ] - [ 0.0030984800000000, -0.0079759800000000, 0.0051545400000000 ] - [ 0.0004991400000000, 0.0112173600000000, 0.0048734000000000 ] - [ 0.0020382400000000, 0.0112071500000000, 0.0054864600000000 ] - [ 0.0002182300000000, 0.0108391800000000, 0.0057738100000000 ] - [ 0.0029878300000000, 0.0108283900000000, 0.0045055800000000 ] - [ -0.0059439200000000, -0.0011750500000000, 0.0007427300000000 ] - [ -0.0036584200000000, -0.0008529700000000, 0.0045263400000000 ] - [ -0.0069623400000000, -0.0009198600000000, 0.0024985700000000 ] - [ 0.0020003200000000, 0.0015359900000000, -0.0015021500000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001827200000000, -0.0003297800000000, -0.0002430600000000 ] - [ 0.0006497600000000, 0.0001944900000000, -0.0008660800000000 ] - [ 0.0000655600000000, -0.0002256000000000, 0.0001502000000000 ] - [ -0.0005297000000000, 0.0006553000000000, 0.0006084400000000 ] - [ 0.0009881000000000, 0.0001139900000000, -0.0010457700000000 ] - [ 0.0000409200000000, -0.0000088500000000, -0.0002099400000000 ] - [ 0.0000399700000000, -0.0001817300000000, 0.0005307400000000 ] - [ -0.0003611100000000, -0.0002301800000000, 0.0002368600000000 ] - [ -0.0005685700000000, -0.0003996300000000, 0.0011455600000000 ] - [ 0.0001571800000000, 0.0003868000000000, 0.0007057900000000 ] - [ 0.0008188000000000, 0.0019409200000000, -0.0020017100000000 ] - [ 0.0001974600000000, -0.0004262600000000, -0.0006017500000000 ] - [ -0.0000222800000000, -0.0002153400000000, 0.0002434500000000 ] - [ -0.0017289300000000, 0.0005156600000000, 0.0043147800000000 ] - [ -0.0000252600000000, -0.0000553600000000, -0.0002386800000000 ] - [ 0.0008928700000000, -0.0009618400000000, -0.0020714200000000 ] - [ -0.0337104900000000, -0.0435743500000000, 0.0627776000000000 ] - [ -0.0012831800000000, -0.0018884100000000, 0.0007477600000000 ] - [ -0.0019880700000000, 0.0007784700000000, -0.0062131700000000 ] - [ -0.0025063000000000, -0.0001505800000000, 0.0018180700000000 ] - [ 0.0007320400000000, 0.0002986100000000, -0.0008650500000000 ] - [ -0.0023000700000000, -0.0002649600000000, -0.0014522000000000 ] - [ -0.0030365100000000, 0.0002812200000000, -0.0016995500000000 ] - [ -0.0023970300000000, -0.0002992300000000, -0.0019280100000000 ] - [ 0.0056097600000000, -0.0039308800000000, 0.0049674000000000 ] - [ 0.0049890700000000, 0.0031979600000000, 0.0049114400000000 ] - [ 0.0019129800000000, 0.0005753100000000, 0.0007146000000000 ] - [ 0.0002858400000000, -0.0005515100000000, 0.0000410300000000 ] - [ 0.0017222000000000, -0.0003781400000000, -0.0021359200000000 ] - [ 0.0002860200000000, 0.0005750500000000, -0.0029411000000000 ] - [ 0.0024430600000000, 0.0007880200000000, -0.0011649500000000 ] - [ 0.0054671300000000, -0.0012833700000000, -0.0010871500000000 ] - [ 0.0053457600000000, -0.0000033400000000, 0.0121328300000000 ] - [ 0.0050582700000000, 0.0010760800000000, 0.0187719600000000 ] - [ 0.0036666000000000, -0.0024099200000000, 0.0075002100000000 ] - [ 0.0068618900000000, 0.0019345900000000, 0.0068652300000000 ] - [ 0.0073522800000000, -0.0002956400000000, -0.0097550900000000 ] - [ 0.0064072600000000, 0.0005407600000000, -0.0092988600000000 ] - [ 0.0068630700000000, 0.0001109900000000, -0.0113347500000000 ] - [ 0.0062245700000000, -0.0000498900000000, -0.0118970300000000 ] - [ -0.0084779700000000, -0.0040225100000000, 0.0290647000000000 ] - [ -0.0077561400000000, -0.0017588900000000, 0.0125365400000000 ] - [ -0.0136045400000000, 0.0027404000000000, 0.0020850400000000 ] - [ -0.0059496700000000, -0.0017402000000000, 0.0094175000000000 ] - [ -0.0065791800000000, -0.0000287900000000, -0.0119375300000000 ] - [ -0.0064549200000000, -0.0001683800000000, -0.0109149100000000 ] - [ -0.0026260800000000, 0.0005662100000000, -0.0098670700000000 ] - [ -0.0058261500000000, -0.0004812700000000, -0.0104612400000000 ] - [ 0.0058202800000000, -0.0012833300000000, -0.0086551900000000 ] - [ 0.0046993500000000, 0.0003762500000000, -0.0017170400000000 ] - [ 0.0050933800000000, -0.0001296900000000, 0.0017731400000000 ] - [ 0.0054084300000000, 0.0000842400000000, -0.0015625700000000 ] - [ 0.0447525600000000, 0.0539835200000000, -0.1007920100000000 ] - [ -0.0007472300000000, 0.0130878200000000, -0.0055301100000000 ] - [ -0.0016033300000000, 0.0114995800000000, -0.0021661600000000 ] - [ -0.0011776100000000, 0.0127836600000000, -0.0046682900000000 ] - [ -0.0009124900000000, -0.0116788900000000, -0.0158529100000000 ] - [ -0.0029895800000000, -0.0059891300000000, -0.0073427000000000 ] - [ -0.0016920300000000, -0.0121646600000000, -0.0013178800000000 ] - [ -0.0011844600000000, -0.0118577300000000, -0.0047862300000000 ] - [ -0.0020617700000000, 0.0006200900000000, -0.0032695700000000 ] - [ 0.0005428000000000, -0.0013847600000000, -0.0046842400000000 ] - [ -0.0021903200000000, 0.0001259000000000, -0.0009718400000000 ] - [ -0.0021914100000000, -0.0000613800000000, -0.0000279200000000 ] - [ -0.0022774200000000, -0.0001196500000000, 0.0014140300000000 ] - [ -0.0029790500000000, 0.0003628000000000, 0.0002655500000000 ] - [ -0.0016849000000000, -0.0000283100000000, 0.0023313700000000 ] - [ -0.0013281200000000, 0.0000153000000000, 0.0031781700000000 ] - [ -0.0024160900000000, -0.0116149300000000, 0.0044612600000000 ] - [ -0.0011840600000000, -0.0116038300000000, 0.0050562900000000 ] - [ -0.0009867900000000, -0.0116738000000000, 0.0057345100000000 ] - [ -0.0011535200000000, -0.0113253000000000, 0.0055039700000000 ] - [ -0.0022041700000000, 0.0111131300000000, 0.0045528900000000 ] - [ -0.0013431500000000, 0.0120094500000000, 0.0050237100000000 ] - [ -0.0009528500000000, 0.0112940200000000, 0.0057556200000000 ] - [ -0.0011866800000000, 0.0117236600000000, 0.0054716800000000 ] - [ 0.0028404600000000, -0.0012664400000000, -0.0021261700000000 ] - [ 0.0054003700000000, 0.0002773500000000, 0.0014592000000000 ] - [ 0.0073068100000000, -0.0002261000000000, 0.0043390000000000 ] - [ 0.0054935700000000, 0.0002138600000000, 0.0020029300000000 ] - [ -0.0071960300000000, 0.0007536700000000, -0.0021127300000000 ] - [ -0.0062668000000000, -0.0005698400000000, -0.0025367600000000 ] - [ -0.0053555300000000, -0.0000713500000000, -0.0015931700000000 ] - [ -0.0041762000000000, 0.0001455600000000, -0.0014168900000000 ] - [ -0.0016018900000000, 0.0252492700000000, -0.0022895600000000 ] - [ 0.0009472700000000, 0.0104736300000000, -0.0054305000000000 ] - [ 0.0017692600000000, 0.0106474500000000, -0.0054379500000000 ] - [ 0.0031278200000000, 0.0133383300000000, -0.0022960900000000 ] - [ 0.0015539700000000, -0.0079018100000000, -0.0055202800000000 ] - [ -0.0011338000000000, -0.0153496600000000, -0.0036871600000000 ] - [ 0.0012012800000000, -0.0113629700000000, -0.0055319300000000 ] - [ 0.0030635400000000, -0.0092858600000000, -0.0036649000000000 ] - [ 0.0045371300000000, 0.0036143900000000, 0.0065656700000000 ] - [ 0.0019252400000000, 0.0000405200000000, -0.0021256400000000 ] - [ -0.0065828400000000, -0.0168724900000000, 0.0160909300000000 ] - [ 0.0018519600000000, 0.0004353700000000, -0.0015905900000000 ] - [ -0.0004145200000000, -0.0002164600000000, 0.0019198400000000 ] - [ 0.0018585000000000, 0.0001451000000000, 0.0018305500000000 ] - [ 0.0020346600000000, -0.0001976300000000, 0.0018965700000000 ] - [ 0.0019264200000000, 0.0002206600000000, 0.0020290100000000 ] - [ 0.0012638100000000, -0.0112742100000000, 0.0053168700000000 ] - [ 0.0024236300000000, -0.0121162400000000, 0.0053866200000000 ] - [ 0.0010799500000000, -0.0116706100000000, 0.0054294200000000 ] - [ -0.0001009700000000, -0.0114854300000000, 0.0056490700000000 ] - [ 0.0015043700000000, 0.0118117000000000, 0.0050528700000000 ] - [ 0.0017473000000000, 0.0112003400000000, 0.0050508900000000 ] - [ 0.0002723800000000, 0.0108319300000000, 0.0054390800000000 ] - [ 0.0004459700000000, 0.0121026400000000, 0.0054384100000000 ] - [ -0.0047949500000000, 0.0003773400000000, 0.0016406100000000 ] - [ -0.0042673200000000, -0.0024220100000000, 0.0042339100000000 ] - [ -0.0049868100000000, -0.0008188600000000, 0.0013265900000000 ] - [ -0.0060968300000000, 0.0021088800000000, 0.0020290300000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001835400000000, 0.0003307600000000, 0.0002436000000000 ] - [ -0.0006552700000000, -0.0001986600000000, 0.0008690800000000 ] - [ -0.0000641800000000, 0.0002259400000000, -0.0001519100000000 ] - [ 0.0005276900000000, -0.0006553000000000, -0.0006068900000000 ] - [ -0.0009947800000000, -0.0001089400000000, 0.0010496600000000 ] - [ -0.0000419700000000, 0.0000071400000000, 0.0002106200000000 ] - [ -0.0000409600000000, 0.0001826000000000, -0.0005309800000000 ] - [ 0.0003645900000000, 0.0002294500000000, -0.0002406800000000 ] - [ 0.0005654400000000, 0.0003954200000000, -0.0011700800000000 ] - [ -0.0001563300000000, -0.0003887300000000, -0.0007110300000000 ] - [ -0.0008147000000000, -0.0019328000000000, 0.0020027400000000 ] - [ -0.0001971900000000, 0.0004221100000000, 0.0006013300000000 ] - [ 0.0000216600000000, 0.0002152300000000, -0.0002466300000000 ] - [ 0.0015159300000000, -0.0004518700000000, -0.0044824200000000 ] - [ 0.0000249200000000, 0.0000554300000000, 0.0002401200000000 ] - [ -0.0008865200000000, 0.0009558900000000, 0.0020679600000000 ] - [ 0.0282398600000000, 0.0421984800000000, -0.0593495200000000 ] - [ -0.0032720500000000, 0.0018895100000000, 0.0026603800000000 ] - [ -0.0025622200000000, -0.0007868300000000, 0.0096377200000000 ] - [ -0.0020412900000000, 0.0001485400000000, 0.0015813200000000 ] - [ -0.0053002400000000, -0.0002949100000000, -0.0025560500000000 ] - [ -0.0022485500000000, 0.0002645200000000, -0.0019530400000000 ] - [ -0.0015220200000000, -0.0002800200000000, -0.0016872900000000 ] - [ -0.0021483100000000, 0.0002984600000000, -0.0014713800000000 ] - [ -0.0010723900000000, 0.0039428800000000, -0.0015812800000000 ] - [ -0.0004600500000000, -0.0032183500000000, -0.0015197200000000 ] - [ 0.0026399600000000, -0.0005652700000000, 0.0026943900000000 ] - [ 0.0042720600000000, 0.0005074600000000, 0.0033703800000000 ] - [ 0.0028308900000000, 0.0003815200000000, -0.0012691000000000 ] - [ 0.0042782600000000, -0.0005766100000000, -0.0004619400000000 ] - [ 0.0021022500000000, -0.0007898700000000, -0.0022285000000000 ] - [ -0.0008979000000000, 0.0012818400000000, -0.0022910200000000 ] - [ 0.0073707500000000, -0.0000367500000000, 0.0091589100000000 ] - [ 0.0076796400000000, -0.0009804800000000, 0.0024905900000000 ] - [ 0.0090367200000000, 0.0024363900000000, 0.0137695400000000 ] - [ 0.0058293300000000, -0.0019593600000000, 0.0144131800000000 ] - [ 0.0053353500000000, 0.0002924500000000, -0.0115180000000000 ] - [ 0.0062758900000000, -0.0005397500000000, -0.0119779600000000 ] - [ 0.0058307400000000, -0.0001085500000000, -0.0099241300000000 ] - [ 0.0064705200000000, 0.0000478700000000, -0.0093611800000000 ] - [ -0.0036890300000000, 0.0036255700000000, -0.0084088100000000 ] - [ -0.0049302000000000, 0.0017580700000000, 0.0087139200000000 ] - [ 0.0008697700000000, -0.0027220900000000, 0.0191585500000000 ] - [ -0.0067563100000000, 0.0017474200000000, 0.0118583200000000 ] - [ -0.0061074000000000, 0.0000304500000000, -0.0093322500000000 ] - [ -0.0062393500000000, 0.0001662100000000, -0.0103494400000000 ] - [ -0.0101121700000000, -0.0005566500000000, -0.0113457200000000 ] - [ -0.0068710100000000, 0.0004796600000000, -0.0108016800000000 ] - [ 0.0050542000000000, 0.0013796100000000, 0.0051900300000000 ] - [ 0.0060023600000000, -0.0003768600000000, -0.0016908400000000 ] - [ 0.0055883700000000, 0.0001337500000000, -0.0051924700000000 ] - [ 0.0052892000000000, -0.0000838000000000, -0.0018434900000000 ] - [ -0.0465774800000000, -0.0290813800000000, 0.0909292000000000 ] - [ -0.0016580300000000, 0.0101378300000000, -0.0050304300000000 ] - [ -0.0008019600000000, 0.0117299100000000, -0.0084082600000000 ] - [ -0.0012289700000000, 0.0104321100000000, -0.0059064300000000 ] - [ -0.0015018100000000, -0.0112998600000000, 0.0052879700000000 ] - [ 0.0005850500000000, -0.0172456800000000, -0.0032101600000000 ] - [ -0.0007127000000000, -0.0110648800000000, -0.0092575400000000 ] - [ -0.0012245600000000, -0.0113538600000000, -0.0057860800000000 ] - [ -0.0017770300000000, -0.0006240300000000, -0.0005627800000000 ] - [ -0.0043720500000000, 0.0013922300000000, 0.0008554100000000 ] - [ -0.0016429300000000, -0.0001300800000000, -0.0028820800000000 ] - [ -0.0016403800000000, 0.0000713700000000, -0.0038271600000000 ] - [ -0.0015498300000000, 0.0001267800000000, 0.0024323000000000 ] - [ -0.0008307100000000, -0.0003832100000000, 0.0035683400000000 ] - [ -0.0021523400000000, 0.0000261500000000, 0.0015126800000000 ] - [ -0.0025123900000000, -0.0000140300000000, 0.0006640800000000 ] - [ 0.0000141500000000, -0.0116082100000000, 0.0061104800000000 ] - [ -0.0012248700000000, -0.0116140500000000, 0.0055120000000000 ] - [ -0.0014208600000000, -0.0115495000000000, 0.0048299000000000 ] - [ -0.0012554100000000, -0.0118957300000000, 0.0050641200000000 ] - [ -0.0001983700000000, 0.0121041500000000, 0.0060172800000000 ] - [ -0.0010657600000000, 0.0112123900000000, 0.0055449900000000 ] - [ -0.0014541200000000, 0.0119284400000000, 0.0048089400000000 ] - [ -0.0012239700000000, 0.0114948900000000, 0.0050945000000000 ] - [ 0.0078614800000000, 0.0012793800000000, 0.0055761100000000 ] - [ 0.0052968300000000, -0.0002772100000000, 0.0019498300000000 ] - [ 0.0034036800000000, 0.0002258200000000, -0.0009395200000000 ] - [ 0.0052015600000000, -0.0002146300000000, 0.0014005600000000 ] - [ -0.0034912400000000, -0.0007572500000000, -0.0012894700000000 ] - [ -0.0044195300000000, 0.0005732400000000, -0.0008638700000000 ] - [ -0.0053442000000000, 0.0000699300000000, -0.0018160800000000 ] - [ -0.0065222800000000, -0.0001375700000000, -0.0019917000000000 ] - [ 0.0040148100000000, -0.0021261800000000, -0.0083119100000000 ] - [ 0.0014650200000000, 0.0127558100000000, -0.0051343600000000 ] - [ 0.0006392300000000, 0.0125597600000000, -0.0051415900000000 ] - [ -0.0007575300000000, 0.0098719900000000, -0.0083183700000000 ] - [ 0.0008556900000000, -0.0153386400000000, -0.0050418600000000 ] - [ 0.0035682300000000, -0.0078625000000000, -0.0069073200000000 ] - [ 0.0011950000000000, -0.0118528800000000, -0.0050534900000000 ] - [ -0.0006194500000000, -0.0138911200000000, -0.0068845900000000 ] - [ -0.0007372900000000, -0.0036995700000000, -0.0105260400000000 ] - [ 0.0019101400000000, -0.0000392400000000, -0.0017165900000000 ] - [ 0.0102424700000000, 0.0166265700000000, -0.0196800200000000 ] - [ 0.0019840500000000, -0.0004349100000000, -0.0022601700000000 ] - [ 0.0042666200000000, 0.0002160700000000, 0.0019292200000000 ] - [ 0.0019758900000000, -0.0001444400000000, 0.0020158400000000 ] - [ 0.0018219500000000, 0.0001963300000000, 0.0019365300000000 ] - [ 0.0019061900000000, -0.0002216400000000, 0.0018163600000000 ] - [ 0.0011459200000000, -0.0119450900000000, 0.0052530600000000 ] - [ -0.0000182400000000, -0.0111024000000000, 0.0051869600000000 ] - [ 0.0013305900000000, -0.0115498700000000, 0.0051353100000000 ] - [ 0.0025063900000000, -0.0117406300000000, 0.0049135300000000 ] - [ 0.0009033700000000, 0.0114059300000000, 0.0055223000000000 ] - [ 0.0006567800000000, 0.0120227000000000, 0.0055205400000000 ] - [ 0.0021327700000000, 0.0123902700000000, 0.0051231600000000 ] - [ 0.0019606300000000, 0.0111191800000000, 0.0051225100000000 ] - [ -0.0059042100000000, -0.0003789800000000, 0.0017736100000000 ] - [ -0.0064460500000000, 0.0024428600000000, -0.0008407200000000 ] - [ -0.0057069700000000, 0.0008145300000000, 0.0020733600000000 ] - [ -0.0046013600000000, -0.0020655500000000, 0.0013806400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020641600000000, 0.0015623900000000, 0.0010411600000000 ] - [ 0.0003325000000000, -0.0001130000000000, 0.0001249600000000 ] - [ 0.0025512400000000, 0.0035514200000000, -0.0037793800000000 ] - [ 0.0002591300000000, -0.0001843500000000, -0.0001407200000000 ] - [ 0.0020641600000000, -0.0015623900000000, 0.0010411600000000 ] - [ 0.0003325000000000, 0.0001130000000000, 0.0001249600000000 ] - [ 0.0025512400000000, -0.0035514200000000, -0.0037793800000000 ] - [ 0.0002591300000000, 0.0001843500000000, -0.0001407200000000 ] - [ -0.0012040500000000, 0.0000055000000000, -0.0006245100000000 ] - [ -0.0003063200000000, -0.0000987300000000, -0.0000852300000000 ] - [ -0.0008360700000000, 0.0015451000000000, 0.0011809800000000 ] - [ -0.0002961200000000, -0.0001182000000000, 0.0000769200000000 ] - [ -0.0012040500000000, -0.0000055000000000, -0.0006245100000000 ] - [ -0.0003063200000000, 0.0000987300000000, -0.0000852300000000 ] - [ -0.0008360700000000, -0.0015451000000000, 0.0011809800000000 ] - [ -0.0002961200000000, 0.0001182000000000, 0.0000769200000000 ] - [ -0.0045758400000000, 0.0023979000000000, 0.0021910600000000 ] - [ -0.0045758400000000, -0.0023979000000000, 0.0021910600000000 ] - [ -0.0034565800000000, 0.0003985400000000, 0.0018251700000000 ] - [ -0.0034565800000000, -0.0003985400000000, 0.0018251700000000 ] - [ -0.0002737000000000, -0.0042892400000000, -0.0008882300000000 ] - [ -0.0002737000000000, 0.0042892400000000, -0.0008882300000000 ] - [ -0.0010219700000000, -0.0003387200000000, -0.0018924100000000 ] - [ -0.0010219700000000, 0.0003387200000000, -0.0018924100000000 ] - [ 0.0425408300000000, 0.0000000000000000, 0.0218312300000000 ] - [ 0.0031849700000000, 0.0000000000000000, 0.0020494500000000 ] - [ 0.0085493400000000, 0.0000000000000000, 0.0014144000000000 ] - [ 0.0029879200000000, 0.0000000000000000, 0.0018517400000000 ] - [ -0.0011775100000000, 0.0000000000000000, -0.0003445300000000 ] - [ 0.0015529300000000, 0.0000000000000000, -0.0014948900000000 ] - [ -0.0091404000000000, 0.0000000000000000, -0.0087183800000000 ] - [ 0.0014297200000000, 0.0000000000000000, -0.0014951300000000 ] - [ 0.0231227100000000, 0.0000000000000000, 0.0133714000000000 ] - [ 0.0066639300000000, 0.0000000000000000, 0.0108393500000000 ] - [ 0.0048722400000000, 0.0000000000000000, 0.0096188400000000 ] - [ 0.0062292600000000, 0.0000000000000000, 0.0106330200000000 ] - [ -0.0149065900000000, 0.0000000000000000, -0.0104095000000000 ] - [ 0.0060821500000000, 0.0000000000000000, -0.0103768300000000 ] - [ 0.0026245100000000, 0.0000000000000000, -0.0095346200000000 ] - [ 0.0064141900000000, 0.0000000000000000, -0.0106475700000000 ] - [ -0.0042337300000000, 0.0032404300000000, 0.0103565300000000 ] - [ -0.0042337300000000, -0.0032404300000000, 0.0103565300000000 ] - [ -0.0055759800000000, 0.0018117100000000, 0.0112999000000000 ] - [ -0.0055759800000000, -0.0018117100000000, 0.0112999000000000 ] - [ -0.0073328300000000, -0.0017024600000000, -0.0095619100000000 ] - [ -0.0073328300000000, 0.0017024600000000, -0.0095619100000000 ] - [ -0.0090875000000000, -0.0012564600000000, -0.0126589400000000 ] - [ -0.0090875000000000, 0.0012564600000000, -0.0126589400000000 ] - [ 0.0071088700000000, -0.0002216200000000, -0.0016093300000000 ] - [ 0.0071088700000000, 0.0002216200000000, -0.0016093300000000 ] - [ 0.0064192000000000, -0.0000985900000000, -0.0020469800000000 ] - [ 0.0064192000000000, 0.0000985900000000, -0.0020469800000000 ] - [ -0.0009394500000000, 0.0102697300000000, -0.0054317000000000 ] - [ -0.0009493900000000, 0.0165747300000000, -0.0028400400000000 ] - [ -0.0008431500000000, 0.0112684300000000, -0.0055589000000000 ] - [ -0.0008715500000000, 0.0123622500000000, -0.0055550700000000 ] - [ -0.0009493900000000, -0.0165747300000000, -0.0028400400000000 ] - [ -0.0009394500000000, -0.0102697300000000, -0.0054317000000000 ] - [ -0.0008715500000000, -0.0123622500000000, -0.0055550700000000 ] - [ -0.0008431500000000, -0.0112684300000000, -0.0055589000000000 ] - [ -0.0665088400000000, 0.0000000000000000, -0.0056027700000000 ] - [ -0.0023830800000000, 0.0000000000000000, -0.0019042200000000 ] - [ -0.0043929400000000, 0.0000000000000000, -0.0023339500000000 ] - [ -0.0022033400000000, 0.0000000000000000, -0.0019080000000000 ] - [ 0.0047400900000000, 0.0000000000000000, 0.0062223300000000 ] - [ -0.0014857900000000, 0.0000000000000000, 0.0019708300000000 ] - [ 0.0002359600000000, 0.0000000000000000, 0.0003251000000000 ] - [ -0.0016211600000000, 0.0000000000000000, 0.0018854000000000 ] - [ 0.0024884600000000, -0.0063126300000000, 0.0063609800000000 ] - [ -0.0012041100000000, -0.0130176500000000, 0.0056476200000000 ] - [ -0.0012911800000000, -0.0110636100000000, 0.0046953400000000 ] - [ -0.0015682100000000, -0.0119024100000000, 0.0050518400000000 ] - [ -0.0012041100000000, 0.0130176500000000, 0.0056476200000000 ] - [ 0.0024884600000000, 0.0063126300000000, 0.0063609800000000 ] - [ -0.0015682100000000, 0.0119024100000000, 0.0050518400000000 ] - [ -0.0012911800000000, 0.0110636100000000, 0.0046953400000000 ] - [ 0.0030992500000000, 0.0011520800000000, 0.0014754900000000 ] - [ 0.0030992500000000, -0.0011520800000000, 0.0014754900000000 ] - [ 0.0042278500000000, -0.0001024500000000, 0.0016516000000000 ] - [ 0.0042278500000000, 0.0001024500000000, 0.0016516000000000 ] - [ 0.0020509300000000, 0.0000000000000000, -0.0233997000000000 ] - [ -0.0058982100000000, 0.0000000000000000, -0.0017159400000000 ] - [ -0.0051780700000000, 0.0000000000000000, 0.0055261300000000 ] - [ -0.0058007100000000, 0.0000000000000000, -0.0016204000000000 ] - [ -0.0028207400000000, 0.0079671900000000, 0.0031608400000000 ] - [ 0.0007163800000000, 0.0121808100000000, -0.0052180900000000 ] - [ -0.0029300200000000, 0.0106313700000000, -0.0079177200000000 ] - [ 0.0007429800000000, 0.0118631100000000, -0.0052942700000000 ] - [ -0.0028207400000000, -0.0079671900000000, 0.0031608400000000 ] - [ 0.0007163800000000, -0.0121808100000000, -0.0052180900000000 ] - [ -0.0029300200000000, -0.0106313700000000, -0.0079177200000000 ] - [ 0.0007429800000000, -0.0118631100000000, -0.0052942700000000 ] - [ 0.0023963100000000, -0.0000914000000000, -0.0017643600000000 ] - [ 0.0023963100000000, 0.0000914000000000, -0.0017643600000000 ] - [ 0.0023940200000000, -0.0008690300000000, -0.0021986300000000 ] - [ 0.0023940200000000, 0.0008690300000000, -0.0021986300000000 ] - [ 0.0013961100000000, 0.0010488100000000, 0.0012568400000000 ] - [ 0.0013961100000000, -0.0010488100000000, 0.0012568400000000 ] - [ 0.0015397900000000, 0.0003314500000000, 0.0022869900000000 ] - [ 0.0015397900000000, -0.0003314500000000, 0.0022869900000000 ] - [ 0.0041013000000000, -0.0127997200000000, 0.0029306600000000 ] - [ 0.0016441900000000, -0.0113637500000000, 0.0052276000000000 ] - [ 0.0048723400000000, -0.0100004200000000, 0.0053926900000000 ] - [ 0.0016112000000000, -0.0111329900000000, 0.0052969700000000 ] - [ 0.0041013000000000, 0.0127997200000000, 0.0029306600000000 ] - [ 0.0016441900000000, 0.0113637500000000, 0.0052276000000000 ] - [ 0.0048723400000000, 0.0100004200000000, 0.0053926900000000 ] - [ 0.0016112000000000, 0.0111329900000000, 0.0052969700000000 ] - [ -0.0033498400000000, 0.0000000000000000, 0.0022294200000000 ] - [ -0.0048889200000000, 0.0000000000000000, 0.0017517700000000 ] - [ 0.0138275500000000, 0.0000000000000000, -0.0086692400000000 ] - [ -0.0048674000000000, 0.0000000000000000, 0.0017238400000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020537100000000, -0.0015711000000000, -0.0010539100000000 ] - [ -0.0003315300000000, 0.0001134800000000, -0.0001258400000000 ] - [ -0.0025138200000000, -0.0036000800000000, 0.0038336800000000 ] - [ -0.0002564100000000, 0.0001867200000000, 0.0001436200000000 ] - [ -0.0020537100000000, 0.0015711000000000, -0.0010539100000000 ] - [ -0.0003315300000000, -0.0001134800000000, -0.0001258400000000 ] - [ -0.0025138200000000, 0.0036000800000000, 0.0038336800000000 ] - [ -0.0002564100000000, -0.0001867200000000, 0.0001436200000000 ] - [ 0.0012002200000000, -0.0000095200000000, 0.0006304000000000 ] - [ 0.0003047600000000, 0.0000987400000000, 0.0000862700000000 ] - [ 0.0008361300000000, -0.0015603800000000, -0.0011926100000000 ] - [ 0.0002950300000000, 0.0001189400000000, -0.0000778800000000 ] - [ 0.0012002200000000, 0.0000095200000000, 0.0006304000000000 ] - [ 0.0003047600000000, -0.0000987400000000, 0.0000862700000000 ] - [ 0.0008361300000000, 0.0015603800000000, -0.0011926100000000 ] - [ 0.0002950300000000, -0.0001189400000000, -0.0000778800000000 ] - [ 0.0000248000000000, -0.0024171300000000, 0.0012080800000000 ] - [ 0.0000248000000000, 0.0024171300000000, 0.0012080800000000 ] - [ -0.0011010300000000, -0.0003922300000000, 0.0015727700000000 ] - [ -0.0011010300000000, 0.0003922300000000, 0.0015727700000000 ] - [ -0.0042355000000000, 0.0042877600000000, -0.0025060900000000 ] - [ -0.0042355000000000, -0.0042877600000000, -0.0025060900000000 ] - [ -0.0035212800000000, 0.0003386000000000, -0.0015073800000000 ] - [ -0.0035212800000000, -0.0003386000000000, -0.0015073800000000 ] - [ -0.0378185100000000, 0.0000000000000000, -0.0171785600000000 ] - [ 0.0013665100000000, 0.0000000000000000, 0.0013498800000000 ] - [ -0.0040120500000000, 0.0000000000000000, 0.0019782300000000 ] - [ 0.0015613900000000, 0.0000000000000000, 0.0015458900000000 ] - [ 0.0057014400000000, 0.0000000000000000, -0.0030510800000000 ] - [ 0.0029923000000000, 0.0000000000000000, -0.0019038300000000 ] - [ 0.0137739100000000, 0.0000000000000000, 0.0053538600000000 ] - [ 0.0031144600000000, 0.0000000000000000, -0.0019007000000000 ] - [ -0.0115871800000000, 0.0000000000000000, 0.0083933500000000 ] - [ 0.0060297300000000, 0.0000000000000000, 0.0104262800000000 ] - [ 0.0077569900000000, 0.0000000000000000, 0.0115860800000000 ] - [ 0.0064644000000000, 0.0000000000000000, 0.0106275000000000 ] - [ 0.0275491700000000, 0.0000000000000000, -0.0107539800000000 ] - [ 0.0066172500000000, 0.0000000000000000, -0.0108845400000000 ] - [ 0.0101012300000000, 0.0000000000000000, -0.0117355400000000 ] - [ 0.0062851500000000, 0.0000000000000000, -0.0106169700000000 ] - [ -0.0085024500000000, -0.0031973500000000, 0.0109217800000000 ] - [ -0.0085024500000000, 0.0031973500000000, 0.0109217800000000 ] - [ -0.0071232500000000, -0.0018145700000000, 0.0099531800000000 ] - [ -0.0071232500000000, 0.0018145700000000, 0.0099531800000000 ] - [ -0.0053552700000000, 0.0016921800000000, -0.0116996900000000 ] - [ -0.0053552700000000, -0.0016921800000000, -0.0116996900000000 ] - [ -0.0036041400000000, 0.0012390000000000, -0.0086062600000000 ] - [ -0.0036041400000000, -0.0012390000000000, -0.0086062600000000 ] - [ 0.0035949300000000, 0.0002267000000000, -0.0017995100000000 ] - [ 0.0035949300000000, -0.0002267000000000, -0.0017995100000000 ] - [ 0.0042882800000000, 0.0001002400000000, -0.0013601600000000 ] - [ 0.0042882800000000, -0.0001002400000000, -0.0013601600000000 ] - [ -0.0014573200000000, 0.0129556700000000, -0.0051469900000000 ] - [ -0.0014484100000000, 0.0066184200000000, -0.0077525300000000 ] - [ -0.0015649200000000, 0.0119511400000000, -0.0050093800000000 ] - [ -0.0015252400000000, 0.0108778500000000, -0.0050021900000000 ] - [ -0.0014484100000000, -0.0066184200000000, -0.0077525300000000 ] - [ -0.0014573200000000, -0.0129556700000000, -0.0051469900000000 ] - [ -0.0015252400000000, -0.0108778500000000, -0.0050021900000000 ] - [ -0.0015649200000000, -0.0119511400000000, -0.0050093800000000 ] - [ 0.0635793300000000, 0.0000000000000000, -0.0002861600000000 ] - [ -0.0014513600000000, 0.0000000000000000, -0.0019327600000000 ] - [ 0.0005533300000000, 0.0000000000000000, -0.0014816100000000 ] - [ -0.0016303000000000, 0.0000000000000000, -0.0019268100000000 ] - [ -0.0085842900000000, 0.0000000000000000, -0.0023913600000000 ] - [ -0.0023453900000000, 0.0000000000000000, 0.0018643100000000 ] - [ -0.0040697300000000, 0.0000000000000000, 0.0035173300000000 ] - [ -0.0022102400000000, 0.0000000000000000, 0.0019527600000000 ] - [ -0.0048818900000000, -0.0168644600000000, 0.0042117200000000 ] - [ -0.0012162500000000, -0.0102100400000000, 0.0049178400000000 ] - [ -0.0011226200000000, -0.0121551100000000, 0.0058777500000000 ] - [ -0.0008431300000000, -0.0113208000000000, 0.0055175000000000 ] - [ -0.0012162500000000, 0.0102100400000000, 0.0049178400000000 ] - [ -0.0048818900000000, 0.0168644600000000, 0.0042117200000000 ] - [ -0.0008431300000000, 0.0113208000000000, 0.0055175000000000 ] - [ -0.0011226200000000, 0.0121551100000000, 0.0058777500000000 ] - [ 0.0075940600000000, -0.0011780300000000, 0.0019361200000000 ] - [ 0.0075940600000000, 0.0011780300000000, 0.0019361200000000 ] - [ 0.0064729300000000, 0.0001000800000000, 0.0017650000000000 ] - [ 0.0064729300000000, -0.0001000800000000, 0.0017650000000000 ] - [ -0.0127948200000000, 0.0000000000000000, 0.0198261800000000 ] - [ -0.0048077900000000, 0.0000000000000000, -0.0016947900000000 ] - [ -0.0055382800000000, 0.0000000000000000, -0.0089289500000000 ] - [ -0.0049041200000000, 0.0000000000000000, -0.0017890600000000 ] - [ 0.0053307400000000, 0.0152422700000000, -0.0136608000000000 ] - [ 0.0016898500000000, 0.0110459400000000, -0.0053486300000000 ] - [ 0.0053780100000000, 0.0126070700000000, -0.0026412700000000 ] - [ 0.0016651200000000, 0.0113590900000000, -0.0052775100000000 ] - [ 0.0053307400000000, -0.0152422700000000, -0.0136608000000000 ] - [ 0.0016898500000000, -0.0110459400000000, -0.0053486300000000 ] - [ 0.0053780100000000, -0.0126070700000000, -0.0026412700000000 ] - [ 0.0016651200000000, -0.0113590900000000, -0.0052775100000000 ] - [ 0.0014451600000000, 0.0000917500000000, -0.0020700700000000 ] - [ 0.0014451600000000, -0.0000917500000000, -0.0020700700000000 ] - [ 0.0014426300000000, 0.0008773500000000, -0.0016377900000000 ] - [ 0.0014426300000000, -0.0008773500000000, -0.0016377900000000 ] - [ 0.0024250300000000, -0.0010546400000000, 0.0025827000000000 ] - [ 0.0024250300000000, 0.0010546400000000, 0.0025827000000000 ] - [ 0.0022874600000000, -0.0003317500000000, 0.0015492700000000 ] - [ 0.0022874600000000, 0.0003317500000000, 0.0015492700000000 ] - [ -0.0016726900000000, -0.0104439500000000, 0.0076098900000000 ] - [ 0.0007656000000000, -0.0118569700000000, 0.0053428500000000 ] - [ -0.0024952600000000, -0.0132392400000000, 0.0051797900000000 ] - [ 0.0007989700000000, -0.0120847000000000, 0.0052748900000000 ] - [ -0.0016726900000000, 0.0104439500000000, 0.0076098900000000 ] - [ 0.0007656000000000, 0.0118569700000000, 0.0053428500000000 ] - [ -0.0024952600000000, 0.0132392400000000, 0.0051797900000000 ] - [ 0.0007989700000000, 0.0120847000000000, 0.0052748900000000 ] - [ -0.0073299400000000, 0.0000000000000000, 0.0011727600000000 ] - [ -0.0058104000000000, 0.0000000000000000, 0.0016553600000000 ] - [ -0.0247464500000000, 0.0000000000000000, 0.0122459500000000 ] - [ -0.0058329300000000, 0.0000000000000000, 0.0016837300000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010783800000000, 0.0003557100000000, -0.0007316400000000 ] - [ -0.0000018800000000, -0.0004164500000000, 0.0001393600000000 ] - [ 0.0026888200000000, -0.0011628900000000, 0.0052485000000000 ] - [ -0.0001572800000000, -0.0008687900000000, -0.0005010100000000 ] - [ -0.0010772200000000, 0.0003691000000000, 0.0007241900000000 ] - [ 0.0000019900000000, -0.0004169000000000, -0.0001385100000000 ] - [ -0.0026600300000000, -0.0010663500000000, -0.0051936100000000 ] - [ 0.0001550400000000, -0.0008648400000000, 0.0004964000000000 ] - [ 0.0002314600000000, 0.0003513000000000, 0.0001035200000000 ] - [ -0.0001031100000000, -0.0003419400000000, -0.0000607200000000 ] - [ 0.0000303800000000, 0.0002347300000000, -0.0000453300000000 ] - [ -0.0000083100000000, -0.0002565100000000, 0.0000262100000000 ] - [ -0.0002299300000000, 0.0003470700000000, -0.0001029900000000 ] - [ 0.0001031700000000, -0.0003417900000000, 0.0000611300000000 ] - [ -0.0000314800000000, 0.0002266400000000, 0.0000490100000000 ] - [ 0.0000081100000000, -0.0002556100000000, -0.0000268600000000 ] - [ -0.0020499800000000, -0.0004879000000000, 0.0015079800000000 ] - [ -0.0024970800000000, -0.0004859600000000, 0.0018879200000000 ] - [ -0.0024415500000000, -0.0001004500000000, 0.0026120000000000 ] - [ -0.0021088200000000, -0.0001056300000000, 0.0007924700000000 ] - [ -0.0059029100000000, -0.0031023800000000, -0.0002464200000000 ] - [ 0.0013152900000000, -0.0030852200000000, -0.0031410800000000 ] - [ -0.0028161900000000, 0.0000397300000000, -0.0023541600000000 ] - [ -0.0017340700000000, 0.0000340300000000, -0.0010545600000000 ] - [ 0.0023294200000000, 0.0354360500000000, 0.0024856100000000 ] - [ 0.0022753200000000, -0.0015754600000000, 0.0017040200000000 ] - [ 0.0022696900000000, 0.0040949200000000, 0.0016903800000000 ] - [ 0.0022743700000000, -0.0008834500000000, 0.0017000000000000 ] - [ 0.0022765500000000, 0.0003765600000000, -0.0017009600000000 ] - [ 0.0022746800000000, -0.0005462200000000, -0.0017010600000000 ] - [ 0.0022535000000000, 0.0010108200000000, -0.0017078700000000 ] - [ 0.0022745900000000, -0.0008753100000000, -0.0017012400000000 ] - [ 0.0064218900000000, 0.0103514900000000, 0.0106157200000000 ] - [ 0.0063501700000000, -0.0020113200000000, 0.0106310400000000 ] - [ 0.0063397700000000, 0.0090958900000000, 0.0106206200000000 ] - [ 0.0063481800000000, -0.0015527000000000, 0.0106321600000000 ] - [ 0.0063664700000000, 0.0057169600000000, -0.0106135500000000 ] - [ 0.0063453600000000, -0.0021186100000000, -0.0106303200000000 ] - [ 0.0063456600000000, 0.0012209700000000, -0.0106353100000000 ] - [ 0.0063470700000000, -0.0013005400000000, -0.0106328800000000 ] - [ -0.0020652700000000, -0.0052529900000000, 0.0122437100000000 ] - [ -0.0106031000000000, -0.0052551600000000, 0.0090602700000000 ] - [ -0.0056474100000000, -0.0011464600000000, 0.0099289300000000 ] - [ -0.0070429300000000, -0.0011485400000000, 0.0113268400000000 ] - [ -0.0070326600000000, 0.0000454600000000, -0.0100451100000000 ] - [ -0.0056646400000000, 0.0000346200000000, -0.0112156200000000 ] - [ -0.0076307600000000, -0.0010281500000000, -0.0119845900000000 ] - [ -0.0050728400000000, -0.0010332700000000, -0.0092874700000000 ] - [ 0.0053607700000000, 0.0001693200000000, -0.0017184600000000 ] - [ 0.0053377200000000, 0.0001689300000000, -0.0016883400000000 ] - [ 0.0055367700000000, 0.0000075600000000, -0.0020438700000000 ] - [ 0.0051630000000000, 0.0000095500000000, -0.0013648000000000 ] - [ -0.0017048600000000, 0.0124173600000000, -0.0046642200000000 ] - [ -0.0003129400000000, 0.0101356600000000, -0.0066678100000000 ] - [ -0.0012704600000000, 0.0120303300000000, -0.0051562100000000 ] - [ -0.0011440100000000, 0.0102650200000000, -0.0053506700000000 ] - [ -0.0021197200000000, -0.0130865500000000, -0.0038910200000000 ] - [ -0.0007021400000000, -0.0108034300000000, -0.0059082000000000 ] - [ -0.0012650700000000, -0.0129606200000000, -0.0052171800000000 ] - [ -0.0011396100000000, -0.0111874000000000, -0.0054116100000000 ] - [ -0.0020366000000000, -0.0391817100000000, -0.0027558000000000 ] - [ -0.0019186100000000, 0.0010125700000000, -0.0019223200000000 ] - [ -0.0019138500000000, -0.0013506300000000, -0.0019152500000000 ] - [ -0.0019173800000000, 0.0003698900000000, -0.0019234300000000 ] - [ -0.0019182900000000, -0.0004318800000000, 0.0019241400000000 ] - [ -0.0019166300000000, 0.0003897600000000, 0.0019225800000000 ] - [ -0.0019159000000000, -0.0002382800000000, 0.0019203900000000 ] - [ -0.0019171700000000, 0.0002573000000000, 0.0019228400000000 ] - [ 0.0033347600000000, -0.0101280800000000, 0.0056601700000000 ] - [ -0.0022925100000000, -0.0100001900000000, 0.0051616800000000 ] - [ -0.0009462600000000, -0.0121605600000000, 0.0053002700000000 ] - [ -0.0014776100000000, -0.0110962800000000, 0.0052581800000000 ] - [ -0.0001085500000000, 0.0132213400000000, 0.0054080000000000 ] - [ -0.0057029700000000, 0.0130861000000000, 0.0049137100000000 ] - [ -0.0009303600000000, 0.0121226100000000, 0.0053121200000000 ] - [ -0.0014639200000000, 0.0110664600000000, 0.0052706900000000 ] - [ 0.0058403200000000, 0.0052119400000000, 0.0007292100000000 ] - [ 0.0048609200000000, 0.0051416600000000, 0.0026688500000000 ] - [ 0.0055818100000000, 0.0002079400000000, 0.0015175500000000 ] - [ 0.0051163400000000, 0.0002107900000000, 0.0018927500000000 ] - [ -0.0053730600000000, -0.0083369600000000, -0.0016655900000000 ] - [ -0.0053491000000000, 0.0005368600000000, -0.0017036100000000 ] - [ -0.0053475900000000, -0.0022700700000000, -0.0017060700000000 ] - [ -0.0053491100000000, 0.0004652400000000, -0.0017023700000000 ] - [ -0.0057434300000000, 0.0110802700000000, -0.0220643100000000 ] - [ 0.0010490200000000, 0.0132114400000000, -0.0048490900000000 ] - [ -0.0010551000000000, 0.0102569200000000, -0.0016104800000000 ] - [ 0.0012491400000000, 0.0125558800000000, -0.0052439200000000 ] - [ 0.0081080700000000, -0.0120914800000000, 0.0114334000000000 ] - [ 0.0013578200000000, -0.0100107000000000, -0.0057198900000000 ] - [ 0.0034500200000000, -0.0129621500000000, -0.0089233500000000 ] - [ 0.0011580900000000, -0.0106654800000000, -0.0053236300000000 ] - [ 0.0010416000000000, 0.0000690300000000, -0.0025144000000000 ] - [ 0.0027885100000000, 0.0000709300000000, -0.0013342600000000 ] - [ 0.0018255800000000, 0.0000686600000000, -0.0016687300000000 ] - [ 0.0020082500000000, 0.0000710500000000, -0.0021766600000000 ] - [ 0.0029721900000000, 0.0005486200000000, 0.0006943000000000 ] - [ 0.0008676200000000, 0.0005517300000000, 0.0031385700000000 ] - [ 0.0022503100000000, 0.0003267900000000, 0.0026290200000000 ] - [ 0.0015869200000000, 0.0003258900000000, 0.0012234500000000 ] - [ 0.0013909800000000, -0.0123732600000000, 0.0050679100000000 ] - [ 0.0011165000000000, -0.0109796700000000, 0.0054277500000000 ] - [ 0.0011573900000000, -0.0124406000000000, 0.0050878000000000 ] - [ 0.0013342100000000, -0.0104522800000000, 0.0055053300000000 ] - [ 0.0010159800000000, 0.0108406900000000, 0.0055008700000000 ] - [ 0.0012932000000000, 0.0122418500000000, 0.0051383400000000 ] - [ 0.0012629200000000, 0.0107695500000000, 0.0054817700000000 ] - [ 0.0010751600000000, 0.0127677500000000, 0.0050631700000000 ] - [ -0.0053482100000000, -0.0004600300000000, 0.0017041800000000 ] - [ -0.0053488200000000, 0.0003441300000000, 0.0017038700000000 ] - [ -0.0053183600000000, 0.0004593900000000, 0.0016839100000000 ] - [ -0.0053496600000000, 0.0003493000000000, 0.0017037200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007342600000000, -0.0022900000000000, -0.0026682000000000 ] - [ -0.0000050200000000, 0.0001232400000000, -0.0001952000000000 ] - [ -0.0025473700000000, 0.0043942500000000, -0.0002194600000000 ] - [ -0.0000167700000000, -0.0000685700000000, 0.0001348400000000 ] - [ 0.0007342600000000, 0.0022900000000000, -0.0026682000000000 ] - [ -0.0000050200000000, -0.0001232400000000, -0.0001952000000000 ] - [ -0.0025473700000000, -0.0043942500000000, -0.0002194600000000 ] - [ -0.0000167700000000, 0.0000685700000000, 0.0001348400000000 ] - [ 0.0002280800000000, 0.0001038100000000, 0.0008220200000000 ] - [ -0.0000574700000000, 0.0000136800000000, 0.0001411900000000 ] - [ 0.0000557600000000, -0.0010304700000000, -0.0009939800000000 ] - [ 0.0000638300000000, 0.0000392100000000, -0.0001400700000000 ] - [ 0.0002280800000000, -0.0001038100000000, 0.0008220200000000 ] - [ -0.0000574700000000, -0.0000136800000000, 0.0001411900000000 ] - [ 0.0000557600000000, 0.0010304700000000, -0.0009939800000000 ] - [ 0.0000638300000000, -0.0000392100000000, -0.0001400700000000 ] - [ -0.0015343600000000, -0.0020767200000000, 0.0015295800000000 ] - [ -0.0015343600000000, 0.0020767200000000, 0.0015295800000000 ] - [ -0.0027297900000000, 0.0011593200000000, 0.0015657800000000 ] - [ -0.0027297900000000, -0.0011593200000000, 0.0015657800000000 ] - [ -0.0020301900000000, 0.0005493700000000, 0.0002598600000000 ] - [ -0.0020301900000000, -0.0005493700000000, 0.0002598600000000 ] - [ -0.0024816200000000, -0.0000784300000000, -0.0028887500000000 ] - [ -0.0024816200000000, 0.0000784300000000, -0.0028887500000000 ] - [ 0.0092526700000000, 0.0000000000000000, 0.2616044500000000 ] - [ 0.0025294200000000, 0.0000000000000000, 0.0022397400000000 ] - [ 0.0009684700000000, 0.0000000000000000, -0.0081764700000000 ] - [ 0.0019751600000000, 0.0000000000000000, 0.0011984900000000 ] - [ 0.0021623800000000, 0.0000000000000000, -0.0037173300000000 ] - [ 0.0023356000000000, 0.0000000000000000, -0.0018867100000000 ] - [ 0.0077764300000000, 0.0000000000000000, 0.0019545300000000 ] - [ 0.0022519000000000, 0.0000000000000000, -0.0015365300000000 ] - [ 0.0130306000000000, 0.0000000000000000, 0.0104418500000000 ] - [ 0.0065437300000000, 0.0000000000000000, 0.0110762000000000 ] - [ -0.0015193500000000, 0.0000000000000000, 0.0009426000000000 ] - [ 0.0060360300000000, 0.0000000000000000, 0.0101245700000000 ] - [ 0.0160326000000000, 0.0000000000000000, -0.0005107900000000 ] - [ 0.0064386600000000, 0.0000000000000000, -0.0102533800000000 ] - [ 0.0041335000000000, 0.0000000000000000, -0.0152951700000000 ] - [ 0.0063564600000000, 0.0000000000000000, -0.0109829600000000 ] - [ -0.0091968900000000, 0.0052694900000000, 0.0154880500000000 ] - [ -0.0091968900000000, -0.0052694900000000, 0.0154880500000000 ] - [ -0.0052348300000000, -0.0031575500000000, 0.0076758700000000 ] - [ -0.0052348300000000, 0.0031575500000000, 0.0076758700000000 ] - [ -0.0057801600000000, 0.0007997500000000, -0.0113198300000000 ] - [ -0.0057801600000000, -0.0007997500000000, -0.0113198300000000 ] - [ -0.0061605500000000, -0.0008223500000000, -0.0101197400000000 ] - [ -0.0061605500000000, 0.0008223500000000, -0.0101197400000000 ] - [ 0.0050682700000000, 0.0003243100000000, -0.0019112100000000 ] - [ 0.0050682700000000, -0.0003243100000000, -0.0019112100000000 ] - [ 0.0053351300000000, -0.0000835900000000, -0.0013274100000000 ] - [ 0.0053351300000000, 0.0000835900000000, -0.0013274100000000 ] - [ -0.0001690100000000, 0.0121409500000000, -0.0066348800000000 ] - [ -0.0010816600000000, 0.0070915800000000, -0.0080487300000000 ] - [ -0.0018744800000000, 0.0114404600000000, -0.0043266300000000 ] - [ -0.0004211800000000, 0.0138260600000000, -0.0033878900000000 ] - [ -0.0010816600000000, -0.0070915800000000, -0.0080487300000000 ] - [ -0.0001690100000000, -0.0121409500000000, -0.0066348800000000 ] - [ -0.0004211800000000, -0.0138260600000000, -0.0033878900000000 ] - [ -0.0018744800000000, -0.0114404600000000, -0.0043266300000000 ] - [ -0.0041190200000000, 0.0000000000000000, -0.3389692400000000 ] - [ -0.0019066000000000, 0.0000000000000000, -0.0022284000000000 ] - [ -0.0023474800000000, 0.0000000000000000, 0.0045501800000000 ] - [ -0.0019135200000000, 0.0000000000000000, -0.0016309500000000 ] - [ -0.0062270000000000, 0.0000000000000000, -0.0006073100000000 ] - [ -0.0019755700000000, 0.0000000000000000, 0.0017978300000000 ] - [ -0.0003202300000000, 0.0000000000000000, 0.0040910000000000 ] - [ -0.0018885900000000, 0.0000000000000000, 0.0020453700000000 ] - [ -0.0003627600000000, -0.0114887800000000, 0.0036295900000000 ] - [ -0.0014613500000000, -0.0116993200000000, 0.0047748900000000 ] - [ -0.0015780200000000, -0.0115945800000000, 0.0065399200000000 ] - [ -0.0010596500000000, -0.0115131400000000, 0.0056941800000000 ] - [ -0.0014613500000000, 0.0116993200000000, 0.0047748900000000 ] - [ -0.0003627600000000, 0.0114887800000000, 0.0036295900000000 ] - [ -0.0010596500000000, 0.0115131400000000, 0.0056941800000000 ] - [ -0.0015780200000000, 0.0115945800000000, 0.0065399200000000 ] - [ 0.0050486300000000, 0.0010301800000000, 0.0000394100000000 ] - [ 0.0050486300000000, -0.0010301800000000, 0.0000394100000000 ] - [ 0.0056177200000000, -0.0004373500000000, 0.0029569100000000 ] - [ 0.0056177200000000, 0.0004373500000000, 0.0029569100000000 ] - [ -0.0221708600000000, 0.0000000000000000, 0.0166629800000000 ] - [ -0.0055568600000000, 0.0000000000000000, -0.0018266200000000 ] - [ 0.0014514900000000, 0.0000000000000000, 0.0087715500000000 ] - [ -0.0051496200000000, 0.0000000000000000, -0.0016029300000000 ] - [ 0.0107755800000000, 0.0019482400000000, 0.0125019600000000 ] - [ 0.0010066800000000, 0.0120983500000000, -0.0049487900000000 ] - [ -0.0019719800000000, 0.0153290200000000, 0.0033188700000000 ] - [ 0.0014448500000000, 0.0111486500000000, -0.0054915900000000 ] - [ 0.0107755800000000, -0.0019482400000000, 0.0125019600000000 ] - [ 0.0010066800000000, -0.0120983500000000, -0.0049487900000000 ] - [ -0.0019719800000000, -0.0153290200000000, 0.0033188700000000 ] - [ 0.0014448500000000, -0.0111486500000000, -0.0054915900000000 ] - [ 0.0022028700000000, -0.0002535100000000, -0.0018632000000000 ] - [ 0.0022028700000000, 0.0002535100000000, -0.0018632000000000 ] - [ 0.0017663500000000, 0.0005873900000000, -0.0018688800000000 ] - [ 0.0017663500000000, -0.0005873900000000, -0.0018688800000000 ] - [ 0.0012579800000000, -0.0012206300000000, 0.0013510100000000 ] - [ 0.0012579800000000, 0.0012206300000000, 0.0013510100000000 ] - [ 0.0022936700000000, 0.0007042300000000, 0.0025775400000000 ] - [ 0.0022936700000000, -0.0007042300000000, 0.0025775400000000 ] - [ 0.0006504300000000, -0.0113787500000000, 0.0052873500000000 ] - [ 0.0011817400000000, -0.0117395200000000, 0.0051921700000000 ] - [ -0.0002480400000000, -0.0126000700000000, 0.0052615500000000 ] - [ 0.0011897500000000, -0.0114758500000000, 0.0053894400000000 ] - [ 0.0006504300000000, 0.0113787500000000, 0.0052873500000000 ] - [ 0.0011817400000000, 0.0117395200000000, 0.0051921700000000 ] - [ -0.0002480400000000, 0.0126000700000000, 0.0052615500000000 ] - [ 0.0011897500000000, 0.0114758500000000, 0.0053894400000000 ] - [ -0.0040068200000000, 0.0000000000000000, 0.0016860000000000 ] - [ -0.0053523200000000, 0.0000000000000000, 0.0017487700000000 ] - [ -0.0153065200000000, 0.0000000000000000, 0.0090939700000000 ] - [ -0.0053515800000000, 0.0000000000000000, 0.0016396400000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007377800000000, 0.0023005100000000, 0.0026738800000000 ] - [ 0.0000036600000000, -0.0001240100000000, 0.0001935700000000 ] - [ 0.0025754000000000, -0.0044716200000000, 0.0003222500000000 ] - [ 0.0000161800000000, 0.0000712000000000, -0.0001311400000000 ] - [ -0.0007377800000000, -0.0023005100000000, 0.0026738800000000 ] - [ 0.0000036600000000, 0.0001240100000000, 0.0001935700000000 ] - [ 0.0025754000000000, 0.0044716200000000, 0.0003222500000000 ] - [ 0.0000161800000000, -0.0000712000000000, -0.0001311400000000 ] - [ -0.0002258100000000, -0.0001059300000000, -0.0008265900000000 ] - [ 0.0000590300000000, -0.0000145600000000, -0.0001428800000000 ] - [ -0.0000555500000000, 0.0010393700000000, 0.0010020700000000 ] - [ -0.0000624600000000, -0.0000391500000000, 0.0001410400000000 ] - [ -0.0002258100000000, 0.0001059300000000, -0.0008265900000000 ] - [ 0.0000590300000000, 0.0000145600000000, -0.0001428800000000 ] - [ -0.0000555500000000, -0.0010393700000000, 0.0010020700000000 ] - [ -0.0000624600000000, 0.0000391500000000, 0.0001410400000000 ] - [ -0.0030134800000000, 0.0020905200000000, 0.0018748600000000 ] - [ -0.0030134800000000, -0.0020905200000000, 0.0018748600000000 ] - [ -0.0018095200000000, -0.0011636000000000, 0.0018277700000000 ] - [ -0.0018095200000000, 0.0011636000000000, 0.0018277700000000 ] - [ -0.0025086400000000, -0.0005273900000000, -0.0036788200000000 ] - [ -0.0025086400000000, 0.0005273900000000, -0.0036788200000000 ] - [ -0.0020714900000000, 0.0000727200000000, -0.0005041700000000 ] - [ -0.0020714900000000, -0.0000727200000000, -0.0005041700000000 ] - [ -0.0055757800000000, 0.0000000000000000, -0.2764742300000000 ] - [ 0.0020151000000000, 0.0000000000000000, 0.0011538500000000 ] - [ 0.0035653200000000, 0.0000000000000000, 0.0115566400000000 ] - [ 0.0025684400000000, 0.0000000000000000, 0.0021986800000000 ] - [ 0.0023986100000000, 0.0000000000000000, 0.0003154800000000 ] - [ 0.0022150000000000, 0.0000000000000000, -0.0015132700000000 ] - [ -0.0032842300000000, 0.0000000000000000, -0.0053842600000000 ] - [ 0.0022998600000000, 0.0000000000000000, -0.0018631400000000 ] - [ -0.0005287900000000, 0.0000000000000000, 0.0109296700000000 ] - [ 0.0061547000000000, 0.0000000000000000, 0.0101906700000000 ] - [ 0.0142518700000000, 0.0000000000000000, 0.0203484400000000 ] - [ 0.0066602000000000, 0.0000000000000000, 0.0111351500000000 ] - [ -0.0032863500000000, 0.0000000000000000, -0.0208349300000000 ] - [ 0.0062601600000000, 0.0000000000000000, -0.0110160700000000 ] - [ 0.0085257400000000, 0.0000000000000000, -0.0059487700000000 ] - [ 0.0063362700000000, 0.0000000000000000, -0.0102765900000000 ] - [ -0.0035087100000000, -0.0052754800000000, 0.0057311900000000 ] - [ -0.0035087100000000, 0.0052754800000000, 0.0057311900000000 ] - [ -0.0074530800000000, 0.0031328000000000, 0.0135922600000000 ] - [ -0.0074530800000000, -0.0031328000000000, 0.0135922600000000 ] - [ -0.0069189300000000, -0.0008025600000000, -0.0099505300000000 ] - [ -0.0069189300000000, 0.0008025600000000, -0.0099505300000000 ] - [ -0.0065319700000000, 0.0008337500000000, -0.0111305200000000 ] - [ -0.0065319700000000, -0.0008337500000000, -0.0111305200000000 ] - [ 0.0056349600000000, -0.0003269400000000, -0.0015001600000000 ] - [ 0.0056349600000000, 0.0003269400000000, -0.0015001600000000 ] - [ 0.0053641900000000, 0.0000841100000000, -0.0020844000000000 ] - [ 0.0053641900000000, -0.0000841100000000, -0.0020844000000000 ] - [ -0.0022447200000000, 0.0110791400000000, -0.0039286700000000 ] - [ -0.0013203200000000, 0.0161399900000000, -0.0025119400000000 ] - [ -0.0005388900000000, 0.0117860700000000, -0.0062393900000000 ] - [ -0.0019969200000000, 0.0093863800000000, -0.0071891100000000 ] - [ -0.0013203200000000, -0.0161399900000000, -0.0025119400000000 ] - [ -0.0022447200000000, -0.0110791400000000, -0.0039286700000000 ] - [ -0.0019969200000000, -0.0093863800000000, -0.0071891100000000 ] - [ -0.0005388900000000, -0.0117860700000000, -0.0062393900000000 ] - [ 0.0012420300000000, 0.0000000000000000, 0.3536220400000000 ] - [ -0.0019238600000000, 0.0000000000000000, -0.0016051100000000 ] - [ -0.0014820900000000, 0.0000000000000000, -0.0083825600000000 ] - [ -0.0019177200000000, 0.0000000000000000, -0.0022059300000000 ] - [ 0.0023975500000000, 0.0000000000000000, 0.0044474500000000 ] - [ -0.0018580100000000, 0.0000000000000000, 0.0020387700000000 ] - [ -0.0035008500000000, 0.0000000000000000, -0.0002579600000000 ] - [ -0.0019450200000000, 0.0000000000000000, 0.0017916800000000 ] - [ -0.0020806500000000, -0.0117586500000000, 0.0069328900000000 ] - [ -0.0009507300000000, -0.0115123700000000, 0.0057952900000000 ] - [ -0.0008274000000000, -0.0116202400000000, 0.0040275000000000 ] - [ -0.0013463800000000, -0.0117119800000000, 0.0048770500000000 ] - [ -0.0009507300000000, 0.0115123700000000, 0.0057952900000000 ] - [ -0.0020806500000000, 0.0117586500000000, 0.0069328900000000 ] - [ -0.0013463800000000, 0.0117119800000000, 0.0048770500000000 ] - [ -0.0008274000000000, 0.0116202400000000, 0.0040275000000000 ] - [ 0.0056594800000000, -0.0010658700000000, 0.0033756500000000 ] - [ 0.0056594800000000, 0.0010658700000000, 0.0033756500000000 ] - [ 0.0050888100000000, 0.0004425400000000, 0.0004502700000000 ] - [ 0.0050888100000000, -0.0004425400000000, 0.0004502700000000 ] - [ 0.0117275100000000, 0.0000000000000000, -0.0203642500000000 ] - [ -0.0051436600000000, 0.0000000000000000, -0.0015822900000000 ] - [ -0.0120499500000000, 0.0000000000000000, -0.0120727900000000 ] - [ -0.0055505400000000, 0.0000000000000000, -0.0018083600000000 ] - [ -0.0084785300000000, 0.0214202300000000, -0.0232681800000000 ] - [ 0.0014043500000000, 0.0111237600000000, -0.0056209200000000 ] - [ 0.0042993400000000, 0.0079750500000000, -0.0137756700000000 ] - [ 0.0009663300000000, 0.0120667500000000, -0.0050840400000000 ] - [ -0.0084785300000000, -0.0214202300000000, -0.0232681800000000 ] - [ 0.0014043500000000, -0.0111237600000000, -0.0056209200000000 ] - [ 0.0042993400000000, -0.0079750500000000, -0.0137756700000000 ] - [ 0.0009663300000000, -0.0120667500000000, -0.0050840400000000 ] - [ 0.0016303100000000, 0.0002545100000000, -0.0019684800000000 ] - [ 0.0016303100000000, -0.0002545100000000, -0.0019684800000000 ] - [ 0.0020601800000000, -0.0005912100000000, -0.0019758400000000 ] - [ 0.0020601800000000, 0.0005912100000000, -0.0019758400000000 ] - [ 0.0025754400000000, 0.0012218500000000, 0.0024976000000000 ] - [ 0.0025754400000000, -0.0012218500000000, 0.0024976000000000 ] - [ 0.0015430900000000, -0.0007024900000000, 0.0012517000000000 ] - [ 0.0015430900000000, 0.0007024900000000, 0.0012517000000000 ] - [ 0.0017515600000000, -0.0118390800000000, 0.0052987400000000 ] - [ 0.0012246600000000, -0.0114812500000000, 0.0053798100000000 ] - [ 0.0026745000000000, -0.0106151000000000, 0.0053019900000000 ] - [ 0.0012182200000000, -0.0117503600000000, 0.0051781100000000 ] - [ 0.0017515600000000, 0.0118390800000000, 0.0052987400000000 ] - [ 0.0012246600000000, 0.0114812500000000, 0.0053798100000000 ] - [ 0.0026745000000000, 0.0106151000000000, 0.0053019900000000 ] - [ 0.0012182200000000, 0.0117503600000000, 0.0051781100000000 ] - [ -0.0067078800000000, 0.0000000000000000, 0.0017250600000000 ] - [ -0.0053517500000000, 0.0000000000000000, 0.0016586700000000 ] - [ 0.0047066000000000, 0.0000000000000000, -0.0057179000000000 ] - [ -0.0053539200000000, 0.0000000000000000, 0.0017680700000000 ]